Table 1. Summary of data-collection statistics, substructure solution, SAD phasing, model building and refinement.
| Data set () | 45 | 90 | 180 | 270 | 360 |
|---|---|---|---|---|---|
| Unit-cell parameters (, ) | a = b = 77.48, c = 36.99, = = = 90 | ||||
| Space group | P43212 | ||||
| Resolution () | 30.02.3 | ||||
| Mosaicity () | 0.073 | 0.050 | 0.050 | 0.050 | 0.050 |
| R merge † (%) | 2.64 (4.12) | 3.60 (6.53) | 3.39 (6.73) | 4.17 (7.31) | 4.46 (7.46) |
| Completeness (%) | 88.0 (91.6) | 99.7 (99.8) | 99.9 (99.3) | 99.9 (100) | 99.9 (100) |
| Multiplicity | 3.31 (3.20) | 6.31 (6.48) | 12.4 (12.6) | 18.6 (19.0) | 24.7 (24.9) |
| I/(I) | 20.7 (14.0) | 15.8 (7.1) | 28.5 (13.4) | 25.0 (14.3) | 25.2 (11.2) |
| R anom † (%) | 5.41 (6.63) | 5.15 (6.21) | 4.97 (6.23) | 4.80 (5.81) | 4.77 (5.73) |
| R r.i.m † (%) | 3.44 (5.73) | 4.24 (7.72) | 4.31 (7.28) | 4.38 (7.70) | 4.63 (7.75) |
| R p.i.m † (%) | 2.17 (3.76) | 2.22 (4.08) | 1.62 (2.78) | 1.35 (2.39) | 1.23 (2.10) |
| Unique reflections | 4838 | 5351 | 5354 | 5353 | 5353 |
| Bijvoet pairs | 3131 | 4211 | 4211 | 4211 | 4211 |
| Lone Bijvoet pairs | 836 | 0 | 0 | 0 | 0 |
| Anomalous signal | 0.079 | 0.076 | 0.068 | 0.066 | 0.066 |
| phenix.autosol | |||||
| FOM | 0.39 | 0.46 | 0.47 | 0.49 | 0.49 |
| Refined heavy atoms | 3 | 4 | 4 | 6 | 6 |
| Bayesian score‡ | 18.7 | 39.1 | 44.0 | 46.0 | 45.0 |
| Modelmap CC | 0.33 | 0.46 | 0.48 | 0.59 | 0.52 |
| Residues built | 47 | 62 | 81 | 97 | 84 |
| phenix.autobuild | |||||
| No. of residues/side chains built | 81/0 | 112/112 | 119/113 | 113/113 | 119/119 |
| Modelmap CC | 0.46 | 0.72 | 0.72 | 0.73 | 0.76 |
| Waters | 0 | 56 | 49 | 50 | 51 |
| R work | 0.48 | 0.29 | 0.29 | 0.29 | 0.28 |
| R free | 0.53 | 0.35 | 0.34 | 0.33 | 0.33 |
| Refinement | |||||
| Resolution () | 26.752.30 | ||||
| R work/R free | 0.17/0.23 | ||||
| No. of residues/waters | 128/125 | ||||
| Eu ions | 2 | ||||
| Overall mean B factor (2) | 21.59 | ||||
| Stereochemistry | |||||
| Bond lengths () | 0.007 | ||||
| Bond angles () | 1.057 | ||||
| Ramachandran plot, residues in (%) | |||||
| Favoured regions | 96.2 | ||||
| Allowed regions | 3.8 | ||||
| Disallowed regions | 0 | ||||