| Space group |
P212121
|
C2 |
P212121
|
| Cell constants (a, b, c, in Å; β in °) |
58.56, 60.30, 113.68, 90.00 |
105.36, 59.32, 84.61, 126.60 |
60.53, 71.31, 105.66, 90.00 |
| Wavelength (Å) |
0.9786 |
0.9795 |
0.9795 |
| No. of measurements/unique reflections |
288,438/64,233 |
254,674/38,882 |
1,133,182/90,283 |
| Resolution range (Å) (outermost shell)a
|
42.0–1.50 (1.59 − 1.50) |
67.9 − 1.80 (1.90 − 1.80) |
46.1 − 1.40 (1.48 − 1.40) |
| Completeness (%) |
98.5 (95.7) |
99.3 (98.9) |
99.6 (97.5) |
| Rmergeb
|
0.041 (0.190) |
0.062 (0.529) |
0.042 (0.305) |
| Rr.i.m. [=Rmeas]c/ CC(1/2)c
|
0.047 (0.217)/0.998 (0.973) |
0.067 (0.584)/0.999 (0.927) |
0.043 (0.321)/1.000 (0.973) |
| Average intensityd
|
21.0 (7.4) |
22.5 (3.7) |
36.3 (8.5) |
| B-Factor (Wilson) (Å2)/Aver. multiplicity |
25.0/4.5 (4.1) |
29.2/6.5 (5.6) |
19.3/12.6 (10.1) |
| Resolution range used for refinement (Å) |
42.0 − 1.50 |
48.6 − 1.80 |
46.2 − 1.40 |
| No. of reflections used (test set) |
64,233 (772) |
38,882 (699) |
90,283 (903) |
| Crystallographic Rfactor (free Rfactor)b
|
0.157 (0.177) |
0.156 (0.182) |
0.146 (0.149) |
| No. of protein atoms/solvent molecules/neutral (covalent) ligands/ionic ligands |
3,321/460/7 glycerol, 3 p-thiopyridine, 1 S-oxo/1 Na+
|
3,296/426/5 glycerol, 1 Cys, 1 Met-Arg dipept./1 Na+, 2 N3−, 1 Cl−
|
3,300/689/3 glycerol, 1 imidazole, 1 Asp-Gln dipept./1 Na+, 1 N3−, 1 Cl−, 5 PO43−
|
|
Rmsd from target valuese
|
| bonds (Å)/angles (°) |
0.010/1.03 |
0.010/0.99 |
0.010/1.05 |
| Average B-factors (Å2) |
24.4 |
28.6 |
17.4 |
| All-atom contacts and geometry analysisf
|
| Residues |
| in favored regions/outliers/all residues |
409 (97.6%)/0/419 |
401 (97.1%)/0/413 |
411 (97.9%)/0/420 |
| with poor rotamers/bad bonds/bad angles |
2 (0.56%)/0/0 |
3 (0.85%)/0/1 (0.24%) |
2 (0.56%)/0/0 |
| with Cβ deviations >0.25 Å/ clashscore |
0/3.62 (96th percentile) |
1/3.34 (98th percentile) |
0/3.47 (96th percentile) |
| MolProbity score |
1.23 (97th percentile) |
1.29 (98th percentile) |
1.17 (97th percentile) |
