Table 1 Summary of crystallographic data and refinement statistics
Parameters | Wild type | D61G | E139D | Y279C | N308D | Q506P |
|---|---|---|---|---|---|---|
Data collection: | ||||||
Resolution, (Ă…) | 2.75 | 2.20 | 2.45 | 2.10 | 2.10 | 2.70 |
Outermost resolution shell, (Ă…) | (2.85-2.75) | (2.30-2.20) | (2.55-2.45) | (2.20-2.10) | (2.20-2.10) | (2.80-2.70) |
Space group | P21 | P21212 | P212121 | P21 | P212121 | P21212 |
Unit cell parameters | ||||||
a, (Ă…) | 55.7 | 55.0 | 56.3 | 55.7 | 55.9 | 54.8 |
b, (Ă…) | 211.7 | 220.3 | 212.4 | 212.0 | 211.2 | 202.4 |
c, (Ă…) | 91.2 | 41.7 | 92.2 | 46.0 | 91.6 | 44.5 |
β, (°) | 89.97 |  |  | 96.6 |  |  |
Molecules per asymmetric unit | 4 | 1 | 2 | 2 | 2 | 1 |
Unique reflections | 53,849 | 26,689 | 41,625 | 61,515 | 64,401 | 14,342 |
Multiplicity | 3.1 (3.4) | 6.3 (6.1) | 6.5 (6.3) | 3.5 (3.5) | 7.0 (7.2) | 6.5 (6.3) |
Average I/σ (I) | 5.5 (2.2) | 11.1 (2.7) | 9.2 (2.3) | 6.9 (1.9) | 11.0 (3.2) | 12.0 (2.8) |
R merge , (%) | 18.9 (46.0) | 10.6 (52.0) | 11.4 (57.1) | 10.4 (49.7) | 9.4 (43.0) | 13.9 (56.0) |
Completeness, (%) | 95.9 (98.5) | 99.3 (96.2) | 99.7 (98.1) | 99.9 (99.6) | 99.9 (100) | 99.9 (100) |
Refinement and structure statistics | ||||||
R work , (%) | 25.6 | 21.1 | 21.3 | 21.1 | 24.2 | 22.7 |
R free , (%) | 28.5 | 23.3 | 25.4 | 24.3 | 28.7 | 24.2 |
RMSD from ideal geometry | ||||||
Bond lengths, (Ă…) | 0.007 | 0.007 | 0.010 | 0.008 | 0.009 | 0.007 |
Bond angles, (°) | 0.91 | 0.99 | 1.24 | 1.00 | 1.10 | 0.91 |
Numbers of atoms | ||||||
Protein (non-hydrogen) | 15,560 | 4,021 | 8,214 | 8,013 | 8,100 | 3,951 |
Water oxygen atoms | 784 | 134 | 365 | 261 | 679 | 54 |
Ligand’s atoms |  | 20 |  | 90 |  | 36 |
PDB ID | 4NXD | 4H10 | 4NWG | 4GWF | 4NWF | 4H34 |