TABLE 3.
Crystallographic data
Data set | Native | Iodide-derivative |
---|---|---|
Space group/cell constants (a, b, and c in Å) | P212121/63.65, 66.25, 96.24 | P212121/64.07, 65.98, 96.18 |
Wavelength (Å) | 0.9795 | 1.8000 |
No. of measurements/unique reflections | 169,919/38,292 | 81,981/12,006 |
Resolution range (Å) (outermost shell) | 96.2–1.80 (1.91–1.80) | 48.1–2.63 (2.77–2.63) |
Completeness (%) | 99.7 (98.7) | 94.3 (67.0) |
Rmergea | 0.054 (0.830) | 0.116 (0.867) |
Rr.i.m. (Rmeas)a/CC½b | 0.061 (0.943)/0.999 (0.651) | 0.124 (1.923)/0.994 (0.186) |
Average intensityc | 19.8 (1.95) | 49.1 (3.39) |
B-factor (Wilson) (Å2)/average multiplicity | 33.5/4.4 (4.4) | 58.9/6.4 (2.3) |
Resolution range used for refinement (Å) | 25.8–1.80 | |
No. of reflections in working set/in test set | 37,536/742 | |
Crystallographic Rfactor (free Rfactor)d | 0.197 (0.240) | |
No. of protein atoms/solvent molecules/ligands | 2,758/307/1 azide | |
Root mean square deviation from target values | ||
Bond lengths (Å) | 0.010 | |
Bond angles (°) | 1.10 | |
Average B-factor (Å2) protein atoms overall/molecule A/molecule B | 36.7/31.9/41.6 | |
All-atom contacts and geometry analysise | ||
Residues | ||
In favored regions/outliers/all residues | 352/0/353 | |
With poor rotamers/bad bonds/bad angles | 9/0/0 | |
With Cβ deviations >0.25 Å/clashscore | 0/3.81 (98th percentile) | |
MolProbity score | 1.53 (93rd percentile) |