Table 1 Summary of data collection and refinement statistics
Wild-type CypB (4FRU) | HC CypB (4FRV) | |
|---|---|---|
Data collection | ||
Space group | C2 | C2 |
a, b, c (Å) | 64.9, 44.1, 60.6 | 64.8, 44.2, 60.1 |
α, β, γ (°) | 90, 95.2, 90 | 90, 95.5, 90 |
Resolutiona (Å) | 16.4-1.1 (1.16-1.10) | 16.3-1.1 (1.16-1.10) |
Measured reflectionsa | 208,598 (10,718) | 206,447 (10,544) |
Unique reflectionsa | 62,397 (5,316) | 61,849 (5,304) |
Redundancya | 3.3 (2.0) | 3.3 (2.0) |
Completenessa (%) | 90.4 (53.4) | 90.2 (53.4) |
Matthews coefficient (Å3 Da-1) | 2.1 | 2.1 |
Solvent fraction (%) | 41.8 | 41.1 |
I/σIa | 9.8 (3.9) | 12.4 (4.2) |
Wilson plot B-factor (Å2) | 4.2 | 4.4 |
Rmergea(%) | 7.8 (27.2) | 5.2 (24.2) |
Refinement | ||
R-factor (%) | 11.6 | 11.9 |
Rfree (%) | 13.9 | 13.8 |
Protein/solvent atomsb | 1472/300 | 1481/293 |
Rmsd. of bond lengths (Å) | 0.007 | 0.007 |
Rmsd. of bond angles (°) | 1.30 | 1.29 |
Average B valuec (Å2) | 10.0 (7.8) | 10.2 (7.2) |
Ramachandran favored/allowed/outliers (%) | 97.8 / 2.2 / 0 | 97.8 / 2.2 / 0 |
MolProbity score [22] | 0.64 (100th percentile) | 0.90 (99th percentile) |