Table I.
Data collection and refinement statistics for the cryogenic SRX structures
| Name/PDB ID | SR1/4YSO | SR2/4YSP | SR3/4YSQ | SR4/4YSR | SR5/4YSS | SR6/4YST | SR7/4YSU |
|---|---|---|---|---|---|---|---|
| Data collection at BL32XU of SPring-8 (Wavelength 0.7500 Å) | |||||||
| X-ray dose (MGy) | 0.064 | 8.316 | 8.380 | 16.632 | 16.696 | 24.948 | 25.012 |
| Space group | R3 | R3 | R3 | R3 | R3 | R3 | R3 |
| Unit cell a = b, c (Å) | 114.8, 84.10 | 114.9, 84.23 | 115.0, 84.23 | 115.0, 84.34 | 115.1, 84.31 | 115.2, 84.38 | 115.2, 84.39 |
| Resolution (Å) | 50.0–1.50 (1.55–1.50) | 50.0–1.34 (1.39–1.34) | 50.0–1.50 (1.55–1.50) | 50.0–1.34 (1.39–1.34) | 50.0–1.50 (1.55–1.50) | 50.0–1.34 (1.39–1.34) | 50.0–1.50 (1.55–1.50) |
| Rsym (%) | 10.9 (53.3) | 9.8 (31.2) | 10.7 (55.0) | 10.1 (30.5) | 11.7 (64.4) | 12.2 (36.9) | 13.9 (78.7) |
| Rpim (%) | 7.4 (35.1) | 6.7 (17.5) | 7.4 (36.7) | 7.1 (21.0) | 8.0 (43.4) | 8.3 (25.4) | 9.5 (55.0) |
| CC1/2 | (0.530) | (0.895) | (0.576) | (0.871) | (0.465) | (0.810) | (0.277) |
| Completeness (%) | 96.9 (98.5) | 93.6 (98.2) | 96.6 (98.6) | 92.8 (98.0) | 96.4 (98.6) | 93.1 (98.1) | 96.1 (97.4) |
| Unique reflections | 63,495 (6,470) | 87,908 (9,204) | 64,868 (6,624) | 87,653 (9,255) | 64,668 (6,623) | 88,348 (9,311) | 64,638 (6,537) |
| <I/σ (I)> | 12.2 (2.77) | 11.8 (6.03) | 11.2 (2.01) | 11.3 (4.66) | 10.0 (1.60) | 8.77 (3.53) | 8.05 (1.34) |
| Redundancy | 3.0 (3.0) | 3.1 (3.0) | 2.9 (3.0) | 3.0 (3.0) | 2.9 (3.0) | 3.0 (2.9) | 2.8 (2.8) |
| Refinement | |||||||
| Resolution (Å) | 38.73–1.50 (1.54–1.50) | 20.08–1.34 (1.37–1.34) | 34.35–1.50 (1.53–1.50) | 50.00–1.34 (1.37–1.34) | 33.23–1.50 (1.54–1.50) | 20.12–1.34 (1.37–1.34) | 42.94–1.50 (1.54–1.50) |
| Rwork/Rfree (%) | 12.9/17.7 | 12.6/15.0 | 14.0/18.7 | 14.3/17.4 | 14.8/19.1 | 15.5/18.5 | 16.3/20.8 |
| No. of | |||||||
| protein atoms | 2,375 | 2,383 | 2,344 | 2,352 | 2,377 | 2,355 | 2,359 |
| ligand/ions | 20 | 20 | 28 | 20 | 28 | 19 | 18 |
| water | 371 | 294 | 331 | 302 | 311 | 294 | 273 |
| Average B (Å2) | |||||||
| All | 13.9 | 13.8 | 19.0 | 14.7 | 16.3 | 17.1 | 16.2 |
| Protein atoms | 11.7 | 12.3 | 17.1 | 12.8 | 14.7 | 15.5 | 14.7 |
| Water atoms | 26.8 | 24.5 | 31.5 | 28.2 | 27.5 | 29.2 | 26.1 |
| T1Cu, T2Cu | 8.6, 8.7 | 9.6, 8.7 | 14.0, 13.3 | 9.83, 9.13 | 11.4, 10.7 | 12.2, 11.7 | 10.8, 10.6 |
| Other atoms | 29.6 | 31.2 | 32.8 | 32.6 | 33.5 | 35.9 | 38.6 |
| Ramachandran | |||||||
| Favoured (%) | 98.0 | 97.7 | 98.3 | 98.0 | 98.0 | 97.3 | 97.3 |
| Allowed (%) | 2.0 | 2.3 | 1.7 | 2.0 | 2.0 | 2.7 | 2.7 |
| Outliers (%) | 0 | 0 | 0 | 0 | 0 | 0 | 0 |