Table I.
Data Collection and Refinement Statistics
| Data collection statistics | |||||
|---|---|---|---|---|---|
| MAD data (PAL BL 4A) |
|||||
| Data set | Native data (ALS 8.3.1) | Peak | Edge | Remote 1 | Remote 2 |
| Space group | P32 | P6222 | |||
| Unit cell (Å) | a = 69.20, c = 126.35 | a = 69.50, c = 128.48 | |||
| Resolution (Å) | 20.0–2.70 (2.80–2.70)a | 50.0–3.0 (3.11–3.00) | |||
| Wavelength (Å) | 1.11587 | 0.97944 | 0.97976 | 0.98771 | 0.97220 |
| Total/unique reflections | 75029/18354 | 160659/4145 | 159089/4092 | 157808/4064 | 161819/4139 |
| Completeness (%) | 98.3 (95.3) | 99.8 (100.0) | 99.8 (100.0) | 99.7 (100.0) | 99.8 (100.0) |
| I/σ (I) | 25.4 (2.1) | 59.6 (8.0) | 60.5 (9.8) | 62.8 (13.4) | 59.6 (8.6) |
| Rmerge (%) | 5.4 (38.5) | 10.8 (41.1) | 10.0 (35.8) | 9.2 (29.0) | 11.5 (40.1) |
| Refinement statistics | |||||
| Resolution (Å) | 20.0–2.7 (2.77–2.70) | ||||
| No. of reflections | 17348 (1252) | ||||
| Rwork/Rfree | 0.252/0.300 (0.318/0.354) | ||||
| No. of atoms protein/cadmium ion/water | 3016/22/90 | ||||
| RMSD Bond lengths (Å)/Bond angles (°) | 0.007/1.116 | ||||
| Ramachandran statistics (%)b | 85.3/14.4/0.3 | ||||
a
The highest resolution shell is shown in parenthesis.
b
Ramachandran statistics indicate the fraction of residues in the favored, allowed, and disallowed regions of the Ramachandran diagram.