Table 2.
Data collection and refinement statistics
| Sts-1HP unliganded | Sts-1HP sulfate | Sts-2HP sulfate | |
|---|---|---|---|
|
| |||
| Data Collection | |||
| PDB ID | 5W5G | 5VR6 | 5WDI |
| Resolution range (Å)a | 50.0 − 2.48 (2.53 − 2.48) | 50.0 − 1.87 (1.90 − 1.87) | 50.0 − 2.43 (2.47 − 2.43) |
| Wavelength (Å) | 0.97910 | 0.97910 | 0.97910 |
| Space Group | C2 | P212121 | P21212 |
| Unit Cell Dimensions | |||
| a, b, c (Å) | 116.6, 74.5, 101.7 | 62.6, 79.2, 105.1 | 77.5, 113.1, 61.0 |
| α, β, γ | 90, 100.9, 90 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Measured reflections | 64,585 | 211,226 | 73,594 |
| Unique reflections | 28,546 (1,401) | 41,518 (1,693) | 20,513 (958) |
| Mean I/σ | 11.5 (1.7) | 14.9 (4.4) | 14.1 (1.8) |
| Completeness | 93.8 (93.9) | 94.4 (77.7) | 98.3 (94.2) |
| Redundancy | 2.3 (2.1) | 5.1 (4.1) | 3.6 (3.4) |
| Rmerge | 0.12 (0.49) | 0.08 (0.20) | 0.06 (0.47) |
|
| |||
| Data Refinement | |||
|
| |||
| Resolution Range (Å) | 50.0 − 2.48 | 50.0 − 1.87 | 50.0 − 2.43 |
| Total reflections | 27,105 | 39,428 | 19,484 |
| Test set | 5% (1,441) | 5% (2,033) | 5% (996) |
| Rwork | 19.4 | 19.4 | 20.6 |
| Rfree | 24.9 | 24.1 | 25.0 |
| No. of protein atoms | 5,816 | 4,163 | 4,040 |
| No. of ligand atoms | 0 | 80 | 25 |
| No. of water atoms | 98 | 336 | 122 |
| RMSD from ideal | |||
| Bonds (Å) | 0.005 | 0.006 | 0.005 |
| Angles (°) | 0.966 | 1.1 | 1.006 |
| Mean B factor (Å2) | 61.8 | 20.6 | 38.3 |
| Ramachandran | |||
| Favored (%) | 95.82 | 97.7 | 97.3 |
| Outliers (%) | 0.26 | 0.19 | 0 |
| Clashscoreb | 1.5 (100%) | 3.2 (98%) | 1.0 (100%) |
a
Numbers in parentheses correspond to values for the highest resolution shell.
b
Value calculated by MolProbity – value in parentheses corresponds to percentile (100% is best) when compared to a representative set of structures of comparable resolution39.