Table 1. Data-collection and refinement statistics for MaModA.
Values in parentheses are for the highest resolution shell.
| PDB code | 3k6u | 3k6v | 3k6w | 3k6x | ||
|---|---|---|---|---|---|---|
| Conformation | Open | Open | Apo, low resolution | Apo, high resolution | Ligand-bound crystal form I | Ligand-bound crystal form II |
| Active-site ligand | N/A | N/A | None | Citrate | Molybdate | Molybdate |
| Data-collection temperature (K) | 100 | 100 | 100 | 100 | 100 | 100 |
| Other ligands | Iodide | Caesium | None | None | Sulfates | Sulfates |
| Data-collection statistics | ||||||
| Resolution (Å) | 90.00–2.70 | 80.00–3.05 | 90.00–1.95 | 90.00–1.69 | 90.00–2.45 | 90.00–2.25 |
| Space group | P61 | P61 | P61 | P61 | C2 | C2 |
| Unit-cell parameters | ||||||
| a (Å) | 81.74 | 81.22 | 82.18 | 81.63 | 94.51 | 147.20 |
| b (Å) | 81.74 | 81.22 | 82.18 | 81.63 | 66.12 | 65.59 |
| c (Å) | 105.245 | 105.289 | 104.94 | 104.64 | 61.46 | 94.77 |
| β (°) | 90.00 | 90.00 | 90.00 | 90.00 | 95.99 | 123.95 |
| Radiation source | ALS 8.2.2 | Rigaku FR-D | ALS 8.2.2 | ALS 8.2.2 | ALS 8.2.2 | ALS 8.2.2 |
| Radiation wavelength (Å) | 1.459 | 1.542 | 0.954 | 0.980 | 1.000 | 1.000 |
| Measured reflections | 195952 | 163394 | 319700 | 492267 | 45594 | 78398 |
| Unique reflections | 21339 | 14879 | 29447 | 84835 | 13167 | 72180 |
| Completeness (%) | 100.0 (100.0) | 99.9 (100.0) | 99.9 (100.0) | 96.9 (82.3) | 93.7 (91.4) | 87.8 (84.7) |
| Rmerge† | 0.114 (0.617) | 0.110 (0.453) | 0.079 (0.468) | 0.040 (0.472) | 0.071 (0.431) | 0.045 (0.279) |
| 〈I/σ(I)〉 | 19.5 (5.9) | 19.5 (5.4) | 22.5 (10.4) | 32.7 (2.3) | 12.5 (2.0) | 12.7 (2.1) |
| Riso/high-resolution limit (Å) | 0.192/2.6 | 0.173/2.9 | ||||
| Phase determination | ||||||
| Resolution range (Å) | 20–2.50 | 20–2.94 | ||||
| RCullis‡ (isomorphous, acentric/centric) (%) | 83/84 | 98/98 | ||||
| RCullis§ (anomalous) (%) | 95 | 98 | ||||
| Phasing power¶ (acentric/centric) | 1.22/0.89 | 0.25/0.22 | ||||
| No. of sites | 5 | 2 | ||||
| Mean overall figure of merit (before/after DM) | 0.3685/0.6170 | |||||
| Refinement statistics | ||||||
| Rwork†† (%) | 17.6 | 18.9 | 20.6 | 23.6 | ||
| Rfree‡‡ (%) | 20.8 | 21.1 | 22.8 | 27.2 | ||
| No. of residues (protein/water) | 312/176 | 312/295 | 312/28 | 322 × 2/95 | ||
| R.m.s.d. bond lengths (Å) | 0.014 | 0.006 | 0.010 | 0.008 | ||
| R.m.s.d. bond angles (°) | 1.392 | 0.975 | 1.727 | 1.714 | ||
†
R
merge(I) = 
.
‡
R
Cullis = 
, where ∊ is the lack of closure.
§
R
Cullis =
, where ∊ is the lack of closure.
¶
Phasing power = 〈F H/∊〉.
††
R
work = 
.
‡‡
R
free =
, where all reflections belong to a test set of 5% randomly selected data.