Table 1. Data collection and refinement statistics.
Crystal name | Wild-type | Se-Met-crystal |
Space group | P4132 | P4132 |
Unit cell (Å) | a = b = c = 82.285 | a = b = c = 82.370 |
Wavelength (Å) | 1.5418 | 0.9795 |
Resolution range (Å) | 50–1.75 (1.81-1.75)a | 50–2.52 (2.52-2.37)a |
No. of unique reflections | 9,648 | 6,549 |
Redundancy | 9.4(2.8)a | 38.7(39.8)a |
R sym (%)b | 4.1(40)a | 8.6(14.2)a |
I/σ | 46.1(2.6)a | 57.8(37.8)a |
Completeness (%) | 95.2(78.1)a | 99.9(100)a |
FOM | 0.763 | |
Refinement | ||
Resolution range (Å) | 21.99∼1.75 | |
R crystal (%)c | 19.2 | |
R free (%)d | 23.2 | |
RMSDbond (Å) | 0.007 | |
RMSDangle(°) | 1.014 | |
Number of | ||
Protein atoms | 739 | |
Ligand atoms | 20 | |
Solvent atoms | 89 | |
Residues in (%) | ||
most favored | 75 | |
additional allowed | 4 | |
Generously allowed | 0 | |
disallowed | 0 | |
Average B factor (Å2) of | ||
Protein | 20.48 | |
Ligand atoms | 37.40 |
the highest resolution shell.
.
R crystal = .
R free, calculated the same as R crystal, but from a test set containing 5% of data excluded from the refinement calculation.