Table I. Statistics of data collection, structure solution and refinement.
| Data set | MAD Se peak | MAD inflection | MAD remote | MIR Hg | MIR Pt | Native wild type | 4-nitrophenyl-Ara E175A | Covalent Ara E175A | Ara-Xyl E175A |
|---|---|---|---|---|---|---|---|---|---|
| Wavelength (Å) | 0.97948 | 0.97971 | 0.9645 | 1.54178 | 1.54178 | 1.54178 | 0.84590 | 1.54178 | 1.54178 |
| Space group | R3 | R3 | R3 | R3 | R3 | R3 | R3 | R3 | R3 |
| a,b (Å) | 177 838 | 177 897 | 177 921 | 178 319 | 177 865 | 178 322 | 179 311 | 179 430 | 178 871 |
| c (Å) | 100 583 | 100 639 | 100 649 | 100 242 | 100 642 | 100 410 | 100 397 | 100 231 | 100 404 |
| Unique reflections | 135 163 | 131 318 | 132 006 | 65 700 | 72 203 | 119 711 | 370 260 | 75 814 | 107 887 |
| Resolution range (Å) | 20.0–1.68 | 20.0–1.68 | 20.0–1.68 | 20.0–2.10 | 20.0–2.05 | 20.0–1.75 | 50.0–1.20 | 20.0–2.0 | 20.0–1.80 |
| Completeness (final shell) (%) | 100.0 (99.9) | 97.1 (98.4) | 97.6 (98.7) | 94.9 (96.0) | 97.3 (96.9) | 99.7 (99.7) | 99.1 (97.9) | 93.3 (96.2) | 96.9 (92.4) |
| <I>/<σ> (final shell) | 20.4 (5.9) | 18.5 (3.4) | 18.0 (3.5) | 5.9 (3.1) | 15.0 (2.9) | 26.5 (2.8) | 16.3 (1.7) | 13.4 (1.7) | 16.9 (1.9) |
| Rsym (%) (final shell) | 5.5 (27.0) | 4.5 (35.7) | 4.4 (31.1) | 13.5 (29.5) | 6.5 (31.8) | 4.7 (39.5) | 4.9 (38.3) | 6.2 (37.5) | 5.5 (41.0) |
| FOM solve/resolve | 0.57/0.81a | 0.57/0.81a | 0.57/0.81a | 0.41/0.66b | 0.41/0.66b | ||||
| R-factor (Rfree) | 17.1 (20.4) | 16.0 (17.9) | 16.9 (21.5) | 17.4 (21.3) | |||||
| Resolution range | 20.0–1.75 | 50.0–1.20 | 20.0–2.00 | 20.0–1.80 | |||||
| R.m.s. deviations from ideality | |||||||||
| Bonds (Å) | 0.014 | 0.014 | 0.018 | 0.013 | |||||
| Angles (°) | 1490 | 1563 | 1667 | 1474 | |||||
| Average B-factors (Å)2 | |||||||||
| Main chain | 23.5 | 15.9 | 40.9 | 28.9 | |||||
| Side chain | 26.3 | 18.7 | 43.4 | 31.3 | |||||
| Solvent | 37.8 | 33.3 | 48.2 | 39.2 | |||||
| Ligand | 29.3 | 22.3 | 43.7 | 43.2 |
aMAD data to 2.5 Å resolution, before and after density modification.
bBoth derivatives to 3.0 Å resolution, before and after density modification.