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(New page: <HTML> <BODY> <pre> The parameter file is: ARP_run_warp.par <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> The ARP/wARP job will run on the EMBL Hamburg 16-processor cluster Entering arp_...) |
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Revision as of 21:05, 1 May 2008
<HTML> <BODY>
The parameter file is: ARP_run_warp.par
The ARP/wARP job will run on the EMBL Hamburg 16-processor cluster
Entering arp_warp.sh from the CCP4I interface
ARP/wARP will run in the subdirectory: ARP_run_arp_warp
Building free atoms model.
Initial map calculated, amplitude weighted by extra weight ...
... and extended to AU
Now building 1 initial model(s)
Had to go as low as 0.30 sigma, to complete atoms search.
ARP will be iterated with REFMAC 5.
75 ARP refinement cycles will be run in total.
Atoms will be removed if below 1.0 sigmas in 2mFoDFc map.
Atoms will be added if above 3.2 sigmas in mFoDFc map.
Refmac Refinement Parameters
1 REFMAC cycle(s) with 0.99 0.99 fractional shifts damping in each ARP cycle.
Weight for restraints is set to AUTO
FreeR will not be used.
Anisotropic scaling with bulk solvent correction
Autobuilding Parameters
Autobuilding will take place every 5 ARP cycles.
Side chain docking will be performed from autobuilding cycle number 0
The Depth first search (NEW) autobuilding algorithm will be used.
=====================================================================
| Please cite the correct publication for the ARP/wARP application you are using|
| Perrakis A, Morris R and Lamzin VS |
| Automated protein model building combined with iterative structure refinement.|
| Nature Struct. Biol., 6:458-463, 1999. |
=====================================================================
23179 reflections ( 95.69 % complete ), for refining 1829 atoms.
Observations/parameters ratio is 3.17
Starting model: R = 0.379 (Rfree = 0.000).
Cycle 0: After refmac, R = 0.332 (Rfree = 0.000).
Found 25 (25 requested) and removed 12 (12 requested) atoms.
Building Cycle 0 Atomic shape factors 1.74 1.63
Round 1: 27 peptides in 5 chains. The longest chain comprises 7 peptides.
Round 2: 30 peptides in 5 chains. The longest chain comprises 8 peptides.
Round 3: 28 peptides in 4 chains. The longest chain comprises 9 peptides.
Round 4: 32 peptides in 5 chains. The longest chain comprises 9 peptides.
Round 5: 28 peptides in 4 chains. The longest chain comprises 9 peptides.
Taking the results from Round 4
Chains 3, Residues 20, Connectivity Index 0.71
0 of these (0 residues) have been docked in sequence.
23179 reflections ( 95.69 % complete ) and 77 restraints for refining 1731 atoms.
Observations/parameters ratio is 3.35
Cycle 1: After refmac, R = 0.316 (Rfree = 0.000).
Found 38 (38 requested) and removed 19 (19 requested) atoms.
Cycle 2: After refmac, R = 0.287 (Rfree = 0.000).
Found 34 (34 requested) and removed 17 (17 requested) atoms.
Cycle 3: After refmac, R = 0.271 (Rfree = 0.000).
Found 31 (31 requested) and removed 15 (15 requested) atoms.
Cycle 4: After refmac, R = 0.261 (Rfree = 0.000).
Found 28 (28 requested) and removed 14 (14 requested) atoms.
Cycle 5: After refmac, R = 0.253 (Rfree = 0.000).
Found 25 (25 requested) and removed 12 (12 requested) atoms.
Building Cycle 1 Atomic shape factors 1.71 1.60
Round 1: 58 peptides in 10 chains. The longest chain comprises 9 peptides.
Round 2: 64 peptides in 10 chains. The longest chain comprises 9 peptides.
Round 3: 68 peptides in 10 chains. The longest chain comprises 9 peptides.
Round 4: 69 peptides in 10 chains. The longest chain comprises 9 peptides.
Taking the results from Round 4
Chains 7, Residues 48, Connectivity Index 0.71
2 of these (15 residues) have been docked in sequence.
23179 reflections ( 95.69 % complete ) and 243 restraints for refining 1731 atoms.
Observations/parameters ratio is 3.35
Cycle 6: After refmac, R = 0.290 (Rfree = 0.000).
Found 38 (38 requested) and removed 19 (19 requested) atoms.
Cycle 7: After refmac, R = 0.271 (Rfree = 0.000).
Found 34 (34 requested) and removed 15 (17 requested) atoms.
Cycle 8: After refmac, R = 0.254 (Rfree = 0.000).
Found 30 (30 requested) and removed 11 (15 requested) atoms.
Cycle 9: After refmac, R = 0.249 (Rfree = 0.000).
Found 27 (27 requested) and removed 12 (13 requested) atoms.
Cycle 10: After refmac, R = 0.244 (Rfree = 0.000).
Found 24 (24 requested) and removed 12 (12 requested) atoms.
Building Cycle 2 Atomic shape factors 1.71 1.60
Round 1: 75 peptides in 13 chains. The longest chain comprises 9 peptides.
Round 2: 86 peptides in 13 chains. The longest chain comprises 10 peptides.
Round 3: 93 peptides in 11 chains. The longest chain comprises 16 peptides.
Round 4: 95 peptides in 11 chains. The longest chain comprises 16 peptides.
Taking the results from Round 4
Chains 9, Residues 78, Connectivity Index 0.77
1 of these (8 residues) have been docked in sequence.
23179 reflections ( 95.69 % complete ) and 338 restraints for refining 1731 atoms.
Observations/parameters ratio is 3.35
Cycle 11: After refmac, R = 0.274 (Rfree = 0.000).
Found 38 (38 requested) and removed 16 (19 requested) atoms.
Cycle 12: After refmac, R = 0.259 (Rfree = 0.000).
Found 34 (34 requested) and removed 4 (17 requested) atoms.
Cycle 13: After refmac, R = 0.249 (Rfree = 0.000).
Found 28 (28 requested) and removed 7 (14 requested) atoms.
Cycle 14: After refmac, R = 0.243 (Rfree = 0.000).
Found 24 (24 requested) and removed 12 (12 requested) atoms.
Cycle 15: After refmac, R = 0.239 (Rfree = 0.000).
Found 24 (24 requested) and removed 12 (12 requested) atoms.
Building Cycle 3 Atomic shape factors 1.71 1.60
Round 1: 95 peptides in 9 chains. The longest chain comprises 16 peptides.
Round 2: 105 peptides in 8 chains. The longest chain comprises 26 peptides.
Round 3: 107 peptides in 9 chains. The longest chain comprises 20 peptides.
Taking the results from Round 2
Chains 7, Residues 93, Connectivity Index 0.83
3 of these (59 residues) have been docked in sequence.
23179 reflections ( 95.69 % complete ) and 577 restraints for refining 1823 atoms.
Observations/parameters ratio is 3.18
Cycle 16: After refmac, R = 0.285 (Rfree = 0.000).
Found 24 (24 requested) and removed 12 (12 requested) atoms.
Cycle 17: After refmac, R = 0.267 (Rfree = 0.000).
Found 25 (25 requested) and removed 12 (12 requested) atoms.
Cycle 18: After refmac, R = 0.253 (Rfree = 0.000).
Found 25 (25 requested) and removed 12 (12 requested) atoms.
Cycle 19: After refmac, R = 0.244 (Rfree = 0.000).
Found 25 (25 requested) and removed 10 (13 requested) atoms.
Cycle 20: After refmac, R = 0.237 (Rfree = 0.000).
Found 25 (25 requested) and removed 9 (16 requested) atoms.
Building Cycle 4 Atomic shape factors 1.71 1.60
Round 1: 147 peptides in 13 chains. The longest chain comprises 26 peptides.
Round 2: 166 peptides in 12 chains. The longest chain comprises 27 peptides.
Round 3: 170 peptides in 10 chains. The longest chain comprises 27 peptides.
Round 4: 181 peptides in 9 chains. The longest chain comprises 55 peptides.
Round 5: 159 peptides in 9 chains. The longest chain comprises 42 peptides.
Taking the results from Round 4
Chains 9, Residues 172, Connectivity Index 0.89
4 of these (116 residues) have been docked in sequence.
23179 reflections ( 95.69 % complete ) and 1104 restraints for refining 1890 atoms.
Observations/parameters ratio is 3.07
Cycle 21: After refmac, R = 0.295 (Rfree = 0.000).
Found 25 (25 requested) and removed 19 (19 requested) atoms.