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2QVO.xds: Difference between revisions
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* 21 tP 7.3 53.5 53.5 41.2 90.1 90.1 90.3 0 1 0 0 0 0 -1 0 -1 0 0 0 | * 21 tP 7.3 53.5 53.5 41.2 90.1 90.1 90.3 0 1 0 0 0 0 -1 0 -1 0 0 0 | ||
39 mC 249.8 114.5 41.2 53.5 90.1 90.3 69.0 1 -2 0 0 1 0 0 0 0 0 1 0 | 39 mC 249.8 114.5 41.2 53.5 90.1 90.3 69.0 1 -2 0 0 1 0 0 0 0 0 1 0 | ||
indicating at most tetragonal symmetry, | indicating at most tetragonal symmetry. Below this table, CORRECT calculates R-factors for each of the lattices whose metric symmetry is compatible with the cell of the crystal (marked by * in the table above): | ||
SPACE-GROUP UNIT CELL CONSTANTS UNIQUE Rmeas COMPARED LATTICE- | SPACE-GROUP UNIT CELL CONSTANTS UNIQUE Rmeas COMPARED LATTICE- | ||
NUMBER a b c alpha beta gamma CHARACTER | NUMBER a b c alpha beta gamma CHARACTER | ||
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so the density is better, but not much. Furthermore, we note in passing that the number of anomalous scatterers (5) matches the sum of 4 Met and 1 Cys in the sequence. | so the density is better, but not much. Furthermore, we note in passing that the number of anomalous scatterers (5) matches the sum of 4 Met and 1 Cys in the sequence. | ||
== | ==Exploring the limits== | ||
With dataset 2, I tried to use the first 270 frames and could indeed solve the structure using the above SHELXC/D/E approach (with WFAC1=1.5) - 85 residues in a single chain, with "CC for partial structure against native data = 47.51 %". It should be mentioned that I also tried this in November 2009, and it didn't work with the version of XDS available then! | With dataset 2, I tried to use the first 270 frames and could indeed solve the structure using the above SHELXC/D/E approach (with WFAC1=1.5) - 85 residues in a single chain, with "CC for partial structure against native data = 47.51 %". It should be mentioned that I also tried this in November 2009, and it didn't work with the version of XDS available then! | ||
With 180 frames, it was possible to get a complete model by (twice) re-cycling the j.hat file to j_fa.res. '''This means that the structure can be automatically solved just from the first 180 frames of dataset 2!''' | With 180 frames, it was possible to get a complete model by (twice) re-cycling the j.hat file to j_fa.res. '''This means that the structure can be automatically solved just from the first 180 frames of dataset 2!''' | ||