Table 1. Summary of crystallographic data.
| Native | Uranyl | Mercury | Angiotensin II | |
|---|---|---|---|---|
| Crystals | ||||
| Space group | P6322 | P6322 | P6322 | P6322 |
| Cell parameters | ||||
| a, b | 108.553 | 108.601 | 108.648 | 109.369 |
| c | 114.149 | 113.880 | 114.312 | 113.830 |
| X-ray | SSRL BL 9-1,* | Cu Kα | Cu Kα | Cu Kα |
| λ = 0.979 Å | ||||
| Resolution, Å | 20–1.9 (1.97–1.90) | 47–2.4 (2.49–2.40) | 36–2.4 (2.49–2.40) | 27–2.0 (2.07–2.0) |
| Rmerge† | 5.8 (48.2) | 9.3 (42.6) | 9.3 (43.7) | 5.0 (41.3) |
| Completeness, % | 96.5 (88.8) | 93.9 (89.3) | 99.9 (100) | 99.9 (100) |
| Mean I/σ(I) | 8.1 | 14.2 | 13.6 | 19.2 |
| Refinement | ||||
| Resolution, Å | 20–2.1 | 27–2.0 | ||
| No. of protein atoms | 1,450 | 1,450 | ||
| No. of water molecules | 167 | 121 | ||
| No. of ligand atoms | — | 37 | ||
| R factor† (Rfree)*§ | 22.97 (24.57) | 23.35 (25.58) | ||
| No. of reflections | 18,539 (1,032) | 26,254 (1,422) | ||
| rms deviation bond, Å | 0.006 | 0.006 | ||
| rms deviation angle, ° | 1.4 | 1.4 |
*
SSRL BL 9-1, Stanford Synchrotron Radiation Laboratory (Stanford University, Stanford, CA) beam line 9-1
†
Rmerge = 100 Σ |Ih – 〈I〉|/ΣIh
‡
R factor = 100 Σ ||Fobs |–| Fcalc ||/Σ |Fobs| calculated for all observed data
§
Rfree = R factor for ≈5% of the randomly chosen unique reflections not used in the refinement