Table I. Crystallographic data and refinement statistics.
Structure determination of molybdate and tungstate bound-bound MolA
| Data processing | SSRL 12–2 | APS 21-ID-F | Home source | APS 21-ID-G |
|---|---|---|---|---|
| MolA-MoO2−4 | MolA-WO42 | MolA-MoO2−4 | MolA-WO42 | |
| Native | Native | KI | Peak | |
| Unit Cell space group P3121 | a=123.30 Å, c=103.04 Å | a=122.71 Å, c=103.22 Å | a=124.06 Å, c=103.66 Å | a=122.82 Å, c=103.23 Å |
| Wavelength (Å) | 0.97856 | 0.97856 | 1.54015 | 1.21434 |
| Resolution (Å) | 30-1.6 | 30-1.7 | 30-3.0 | 30-2.0 |
| Unique reflections | 106,986 | 94,269 | 18,931 | 61,303 |
| Redundancy | 8.0 | 7.9 | 16.0 | 4.7 |
| a Completeness | 99.9%(100) | 99.9% (99.8) | 100%(100%) | 99.8% (100) |
| b Rmerge | 0.077 (0.333) | 0.074 (0.348) | 0.177 (0.103) | 0.093 (0.343) |
| Refinement | ||||
| Resolution (Å) | 30-1.6 | 30-1.7 | ||
| Reflections used | 99,137 | 94,269 | ||
| Test reflections | 11,884 | 4,868 | ||
| c RWork (%) | 32.25 | 21.48 | ||
| c Rfree (%) | 33.16 | 23.40 | ||
| Average B factor (Å2) | 16.6 | 14.5 | ||
| Rmsd bond length (Å) | 0.036 | 0.009 | ||
| Rmsd bond angle (°) | 1.45 | 2.61 |
a
Numbers in parentheses refer to the highest resolution shell only.
b
Rsym=σ|Ih-<I>h|/σ Ih, where <I>h is average intensity over symmetry equivalents.
c
R-factor= σ |Fobs-Fcalc|/σ Fobs.