TABLE 1.
Data collection and refinement statistics
| SeMet SpHCS SAD (Co(II)) | SeMet SpHCS apoenzyme (Co(II)) | WT SpHCS/2OG closed lid (Zn(II)) | WT SpHCS/2OG open lid (Co(II)) | |
|---|---|---|---|---|
| Data collection | ||||
| Beamline | 23-ID-B | 23-ID-B | 21-ID-G | 21-ID-G |
| Space group | P6222 | P62 | P62 | P62 |
| Cell dimensions a = b, c (Å) | 136.9, 120.9 | 136.0, 122.1 | 133.7, 125.9 | 133.8, 125.7 |
| Wavelength (Å) | 0.97913 | 0.97930 | 0.97856 | 0.97872 |
| Resolution (Å) | 40.0-2.70 (2.80-2.70)a | 50.0-2.24 (2.33-2.24) | 40.0-2.67 (2.78-2.67) | 40.0-2.72 (2.82-2.72) |
| Rmerge (%) | 7.9 (32.5) | 6.0 (54.0) | 6.0 (51.2) | 5.6 (49.5) |
| I/σI | 48.3 (15.4) | 28.1 (3.67) | 35.4 (4.54) | 22.2 (2.54) |
| Reflections | ||||
| Total | 657,489 | 446,827 | 343,456 | 125,123 |
| Unique | 18,936 | 60,860 | 36,145 | 33,176 |
| Redundancy | 34.7 (31.7) | 7.3 (7.0) | 9.5 (8.8) | 3.8 (3.7) |
| Completeness (%) | 100.0 (100.0) | 99.4 (99.7) | 100.0 (100.0) | 96.4 (98.5) |
| Phasing power | 2.789 | |||
| Sites found/total | 8/9 | |||
| FOMb | 0.4727/0.8464 | |||
| Refinement | ||||
| Resolution range (Å) | 29.45-2.24 | 39.4-2.67 | 39.41-2.72 | |
| No. of reflections | 60,728 | 36,061 | 31,491 | |
| No. of atoms | 6064 | 6324 | 5935 | |
| Protein atoms | 5788 | 6149 | 5794 | |
| Metals/ligand atoms | 4/– | 4/20 | 4/20 | |
| Water atoms | 272 | 151 | 117 | |
| Rwork/Rfreec | 19.1/22.1 | 16.5/20.7 | 17.9/21.9 | |
| Average B-factors (Å2) | ||||
| Overall | 54.5 | 54.5 | 63.3 | |
| Protein | 55.1 | 55.7 | 66.2 | |
| Metals/ligand | 54.9/– | 38.6/57.8 | 51.1/78.7 | |
| Water | 59.0 | 56.3 | 63.5 | |
| Root mean square deviation | ||||
| Bond length (Å) | 0.012 | 0.013 | 0.013 | |
| Bond angles (o) | 1.294 | 1.436 | 1.472 | |
| MolProbity score | 1.93d | 2.09e | 2.28f | |
| Ramachandran favored (%) | 96.69 | 96.20 | 96.43 | |
| Ramachandran allowed (%) | 3.31 | 3.80 | 3.57 | |
| Ramachandran outliers (%) | 0.00 | 0.00 | 0.00 | |
a Values in parentheses are for the highest resolution shell.
b Before and after density modification in SHARP.
c Rwork = Σ‖Fo| − | Fc‖/Σ|Fo|; Rfree = ΣT‖Fo| − |Fc‖/ΣT|Fo|, where T is a randomly chosen set of reflections consisting of 5% of the total reflections.
d 89th percentile for 1.99–2.49 Å structures.
e 97th percentile for 2.42–2.92 Å structures.
f 94th percentile for 2.47–2.97 Å structures.