116
edits
2QVO.xds: Difference between revisions
m
no edit summary
mNo edit summary |
|||
| (3 intermediate revisions by 2 users not shown) | |||
| Line 220: | Line 220: | ||
==SHELXC/D/E structure solution== | ==SHELXC/D/E structure solution== | ||
This is done in a subdirectory of the XDS data reduction directory (of dataset "1" or "2"). Here, we use a script to generate XDSCONV.INP (I used MERGE=TRUE, sometimes the results are better that way), run [[XDSCONV|xdsconv]] and [[ccp4com:SHELX_C/D/E|SHELXC]]. | This is done in a subdirectory of the XDS data reduction directory (of dataset "1" or "2"). Here, we use a script to generate XDSCONV.INP (I used MERGE=TRUE, sometimes the results are better that way; update Sep 2011: the [[ccp4com:SHELX_C/D/E#Obtaining_the_SHELX_programs|beta-test version of SHELXC]] fixes this problem, so MERGE=FALSE would be preferable since it gives more statistics output), run [[XDSCONV|xdsconv]] and [[ccp4com:SHELX_C/D/E|SHELXC]]. | ||
<pre> | <pre> | ||
#!/bin/csh -f | #!/bin/csh -f | ||
| Line 265: | Line 265: | ||
and then | and then | ||
shelxd j_fa | shelxd j_fa | ||
The "FIND 3" needs a comment: the sequence has 4 Met and 1 Cys, but we don't expect to find the N-terminal Met. Since SHELXD always searches for more atoms than specified, we might as well tell it to try and locate 3 sulfurs. | |||
This gives best CC All/Weak of 37.28 / 21.38 for dataset 1, and best CC All/Weak of 37.89 / 23.80 for dataset 2. | This gives best CC All/Weak of 37.28 / 21.38 for dataset 1, and best CC All/Weak of 37.89 / 23.80 for dataset 2. | ||
| Line 387: | Line 389: | ||
==Availability== | ==Availability== | ||
* [ | * [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-1-1_360-F.mtz] - amplitudes for frames 1-360 of dataset 1. | ||
* [ | * [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-1-1_360-I.mtz] - intensities for frames 1-360 of dataset 1. | ||
* [ | * [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-2-1_180-F.mtz] - amplitudes for frames 1-180 of dataset 2. | ||
* [ | * [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-2-1_180-I.mtz] - intensities for frames 1-180 of dataset 2. | ||
* [ | * [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-2-1_360-F.mtz] - amplitudes for frames 1-360 of dataset 2. | ||
* [ | * [https://{{SERVERNAME}}/pub/xds-datared/2qvo/xds-2qvo-2-1_360-I.mtz] - intensities for frames 1-360 of dataset 2. | ||
As you can see, all these files are in the same directory [ | As you can see, all these files are in the same directory [https://{{SERVERNAME}}/pub/xds-datared/2qvo/]. I put there the XDS_ASCII.HKL files and SHELXD/SHELXE result files as well. | ||