Table 1. Data-collection and phasing statistics.
Values in parentheses are for the highest resolution shell.
| Native1 | Native2 | Iodine | |
|---|---|---|---|
| Crystal properties | |||
| Space group | P6522 | P6522 | P6522 |
| Unit-cell parameters (Å) | |||
| a = b | 77.2 | 76.2 | 77.1 |
| c | 152.8 | 151.3 | 153.7 |
| Data collection | |||
| Wavelength (Å) | 1.542 | 0.933 | 1.542 |
| No. of observations | 873191 (91459) | 211669 (30807) | 2259118 (303657) |
| No. of unique reflections | 16476 (2344) | 18255 (2591) | 5881 (818) |
| Completeness (%) | 99.9 (100) | 99.7 (100) | 99.6 (99.9) |
| Multiplicity | 53 (39) | 11.6 (11.9) | 384 (371) |
| Anomalous completeness (%) | 99.9 (100) | ||
| Anomalous multiplicity | 190 (191) | ||
| 〈I/σ(I)〉 | 58.6 (8.4) | 34 (6.7) | 174.7 (49.3) |
| Anomalous signal [|F+ − F−|/σ(ΔF)] | 4.7 (1.5) | ||
| Rmerge (%) | 5.3 (61.2) | 4.2 (39.6) | 8.4 (29.9) |
| Resolution range (Å) | 19.5–2.1 (2.21–2.10) | 40.1–2.0 (2.11–2.00) | 19.5–3.0 (3.16–3.00) |
| Wilson B (Å2) | 34.2 | 32.8 | 63.3 |
| Refinement | |||
| No. of non-H atoms | 1616 | ||
| No. of waters | 140 | ||
| R/Rfree† | 18.9/21.9 | ||
| R.m.s.d. | |||
| Bonds (Å) | 0.006 | ||
| Angles (°) | 0.742 | ||
| Ramachandran‡ | 172/4/0/0 | ||
| Average B (Å2) | 45 | ||
| PDB code | 3o9o | ||
†
R free was calculated for a random set of 5% of reflections that were not used in the refinement.
‡
Number of nonglycine, nonproline amino acids in the core/allowed/generously allowed/disallowed regions of the Ramachandran plot.