Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Data collection | Crystal 1 | Crystal 2, Ni absorption edge | Crystal 3, crystallized with Ni |
|---|---|---|---|
| X-ray source | ESRF ID29 | ESRF BM14 | ESRF ID29 |
| Date of measurement | 23 February 2011 | 13 April 2011 | 25 June 2011 |
| Wavelength | 0.97622 | 1.48395 | 0.97622 |
| Temperature (K) | 100 | 100 | 100 |
| Resolution (Å) | 20.0–1.07 (1.09–1.07) | 50.0–1.80 (1.83–1.80) | 50.0–1.00 (1.02–1.00) |
| Space group | P6122 | P6122 | P6122 |
| Unit-cell parameters (Å) | a = b = 52.51, c = 193.98 | a = b = 52.26, c = 192.92 | a = b = 52.70, c = 194.16 |
| Total No. of reflections | 1291610 | 168927 | 679030 |
| Unique reflections | 71090 | 15364 | 86080 |
| Completeness (%) | 98.8 (95.9) | 99.3 (97.1) | 98.4 (82.20) |
| Mosaicity (°) | 0.10–0.13 | 0.33–0.44 | 0.11–0.13 |
| Wilson B factor (Å2) | 7.59 | 20.3 | 8.24 |
| Rmerge† | 0.086 (0.624) | 0.058 (0.446) | 0.056 (0.57) |
| 〈I/σ(I)〉 | 30.9 (2.2) | 43.6 (5.0) | 33.17 (1.61) |
| Refinement data | |||
| Protein residues | 153 | 153 | 153 |
| Water molecules | 294 | 173 | 311 |
| Rcryst (%) | 10.3 | 13.7 | 12.49 |
| Rfree (%) | 14.5 | 17.3 | 13.60 |
| R.m.s.d., bonds (Å) | 0.014 | 0.014 | 0.012 |
| R.m.s.d., angles (°) | 1.57 | 1.70 | 1.52 |
| Ramachandran favoured‡ (%) | 99.0 | 98.0 | 98.0 |
| Ramachandran outliers‡ (%) | 0.62 | 0.0 | 0.62 |
| Clashscore‡ | 7.31 | 8.92 | 7.14 |
| Average B factor (Å2) | 11.80 | 23.0 | 12.80 |
