Table 1. Data processing and refinement statistics.
Values in parentheses are for the highest-resolution shell. The lowest-dose data set was cut to the resolution limit of the highest dose data set so that an identical set of reflections could be used for calculation of R free. All the data were collected at SSRL beamline 11-1. The crystal was in space group I222. Number of non-H atoms = 4168 (and was not adjusted for each model), protein atoms = 3572, water molecules = 528 and ligands = 68.
| Data set | 1 (uncut) | 1 (cut 1.17 Å) | 2 | 3 | 4 | 5 | 6 | 7 | 8 (merged data) |
|---|---|---|---|---|---|---|---|---|---|
| DWD (MGy) | 0.13 | 0.13 | 0.76 | 1.38 | 2.01 | 2.63 | 3.25 | 3.88 | 3.88 |
| PDB code | 6qrr | – | 6qrs | 6qrt | 6qru | 6qrv | 6qrw | 6qrx | 6qry |
| Unit cell | |||||||||
| a (Å) | 92.48 | 92.48 | 92.50 | 92.52 | 92.54 | 92.57 | 92.59 | 92.61 | 92.35 |
| b (Å) | 97.46 | 97.46 | 97.49 | 97.52 | 97.54 | 97.58 | 97.61 | 97.64 | 97.28 |
| c (Å) | 102.46 | 102.49 | 102.50 | 102.52 | 102.54 | 102.56 | 102.58 | 102.60 | 102.3 |
| Resolution (Å) | 38.69–1.096 | 38.63–1.17 | 38.69 –1.17 | 38.70–1.17 | 38.71–1.17 | 38.72–1.17 | 39.79–1.17 | 38.74–1.17 | 39.67–1.17 |
| (1.135–1.096) | (1.19–1.17) | (1.19 –1.17) | (1.19–1.17) | (1.19–1.17) | (1.19–1.17) | (1.19–1.17) | (1.19–1.17) | (1.19–1.17) | |
| No. of observed reflections | 589885 | 537565 | 540859 | 540378 | 540698 | 540867 | 542096 | 538263 | 3770952 |
| (22614) | (17750) | (17728) | (17781) | (17818) | (17745) | (17827) | (17654) | (125015) | |
| No. of unique reflections | 180192 | 153154 | 154106 | 154212 | 154295 | 154466 | 154610 | 154713 | 153877 |
| (12983) | (7271) | (7391) | (7401) | (7413) | (7422) | (7420) | (7399) | (7311) | |
| Multiplicity | 3.3 (1.7) | 3.5 (2.4) | 3.5 (2.4) | 3.5 (2.4) | 3.5 (2.4) | 3.5 (2.4) | 3.5 (2.4) | 3.5 (2.4) | 24.5 (17.1) |
| Completeness (%) | 95.7 (69.6) | 99.4 (96.6) | 99.4 (96.4) | 99.4 (96.5) | 99.4 (96.4) | 99.4 (96.5) | 99.4 (96.3) | 99.4 (96.5) | 99.8 (97.1) |
| Wilson B-factor (Å2) | 10.3 | 7.8 | 8.2 | 8.5 | 8.8 | 9.1 | 9.5 | 9.9 | 8.6 |
| R meas (%) | 7.2 (43.8) | 8.5 (37.2) | 8.5 (42.2) | 8.7 (47.6) | 8.6 (53.9) | 9.0 (62.3) | 9.0 (73.4) | 9.0 (84.7) | 10.2 (55.9) |
| CC1/2 (%) | 99.3 (67.9) | 99.4 (86.7) | 99.4 (82.9) | 99.3 (79.6) | 99.3 (74.6) | 99.3 (69.3) | 99.3 (61.4) | 99.3 (54.5) | 99.8 (94.9) |
| I/σI | 10.7 (1.8) | 12.2 (3.2) | 11.7 (2.8) | 11.3 (2.5) | 11.1 (2.3) | 10.5 (1.9) | 10.2 (1.7) | 9.9 (1.4) | 23.3 (5.5) |
| R work (%) / R free (%) | 12.1 / 14.7 | 9.8 / 11.5 | 9.9 / 11.7 | 10.0 / 11.8 | 10.2 / 12.0 | 10.5 / 12.6 | 10.7 / 12.6 | 10.9 / 12.8 | 9.3 / 11.0 |
| Average B-factor (Å2) | 17.1 | 16.1 | 16.6 | 17.1 | 17.7 | 18.1 | 18.6 | 19.2 | 16.6 |
| Protein | 13.7 | 12.7 | 13.2 | 13.7 | 14.1 | 14.5 | 15.0 | 15.4 | 13.1 |
| Ligands | 21.7 | 21.6 | 24.2 | 25.3 | 27.4 | 28.0 | 30.0 | 31.3 | 26.3 |
| Rmsd bond lengths (Å) | 0.02 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 |
| Rmsd bond angles (°) | 2.3 | 1.2 | 1.2 | 1.2 | 1.2 | 1.2 | 1.2 | 1.2 | 1.2 |
| Ramachadran plot (%) | |||||||||
| Favoured | 96.7 | 96.9 | 96.7 | 97.4 | 97.1 | 97.4 | 97.1 | 97.7 | 97.4 |
| Additionally allowed | 2.9 | 2.9 | 2.9 | 2.3 | 2.6 | 2.3 | 2.6 | 2.1 | 2.3 |