Table 1. Crystallographic data collection and refinement statistics.
| RTCB-GMP product complex (PDB ID: 7P3B) | CGI-99 N-terminal domain (PDB ID: 7P3A) | ||
|---|---|---|---|
| Native | S-SAD | ||
| Data collection | |||
| Space group | P41212 | P61 | P61 |
| Cell dimensions | |||
| a, b, c (Å) | 96.91, 96.91, 227.14 | 91.71, 91.71, 52.94 | 91.83, 91.83, 53.01 |
| α, β, γ (o) | 90, 90, 90 | 90, 90, 120 | 90, 90, 120 |
| Wavelength (Å) | 1.0000 | 1.0084 | 2.0173 |
| Resolution (Å) | 48.99–2.30 (2.38–2.30) | 45.86–2.00 (2.07–2.00) | 44.11–2.24 (2.32–2.24) |
| Total reflections | 1287302 (123,580) | 349,085 (33,359) | 808,522 (11,139) |
| Unique reflections | 48,937 (4769) | 17,246 (1725) | 23,759 (1159) |
| Rmerge (%) | 34.2 (325.7) | 14.2 (153.2) | 53.9 (71.8) |
| Rpim (%) | 6.8 (64.8) | 3.2 (35.4) | 8.5 (31.0) |
| I/σI | 11.5 (1.1) | 18.6 (1.90) | 25.6 (2.5) |
| Cc(1/2) | 0.997 (0.548) | 0.999 (0.74) | 0.999 (0.684) |
| Completeness (%) | 99.9 (99.4) | 99.9 (99.9) | 99.5 (95.7) |
| Redundancy | 26.3 (25.9) | 20.2 (19.3) | 34.0 (9.6) |
| Refinement | |||
| Resolution (Å) | 48.99–2.30 | 45.86–2.00 | |
| No. of reflections | 48,912 | 17,235 | |
| Rwork/Rfree | 0.192/0.220 | 0.197/0.224 | |
| No. of non-hydrogen atoms | |||
| Protein | 7492 | 1688 | |
| Ligand/ion | 78 | 42 | |
| Water | 297 | 128 | |
| B-factors (Å2) | |||
| Protein | 45.2 | 39.4 | |
| Ligand/ion | 42.9 | 50.7 | |
| Water | 44.3 | 42.8 | |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.023 | 0.012 | |
| Bond angles (°) | 1.68 | 1.11 | |
| Ramachandran plot | |||
| % favored | 97.64 | 98.96 | |
| % allowed | 2.36 | 1.04 | |
| % outliers | 0 | 0 | |
Each dataset was collected from a single crystal. Values in parentheses are for highest-resolution shell.