Table 1. X-ray data collection and refinement statistics.
| MmMK + mevalonate |
MmMK + 5-phosphomevalonate |
|
|---|---|---|
| PDB entry | 6MDE | 6MDF |
| Diffraction Data | ||
| Beamline | APS, 24-ID-E | APS, 24-ID-E |
| Wavelength (Å) | 0.9792 | 0.9792 |
| Space group | P212121 | P212121 |
| Unit cell | ||
| a, b, c (Å) | 54.05, 59.33, 191.10 | 53.97, 58.58, 190.03 |
| Resolution (Å) | 52.01–2.10 (2.18–2.10) | 51.92–2.46 (2.55–2.46) |
| Wilson B (Å2) | 28.16 | 39.55 |
| Total reflections | 126,622 (12,658) | 95,987 (8,496) |
| Unique reflections | 36,591 (3,601) | 22,260 (2,135) |
| Multiplicity | 3.5 (3.5) | 4.3 (4.0) |
| Completeness (%) | 99.14 (99.39) | 96.95 (96.30) |
| Mean I/σ(I) | 9.97 (2.10) | 8.73 (2.85) |
| Rmerge | 0.1107 (0.9636) | 0.1031 (0.3752) |
| Rmeas | 0.1302 (1.131) | 0.1171 (0.4303) |
| CC1/2 | 0.995 (0.6) | 0.995 (0.843) |
| CC* | 0.999 (0.866) | 0.999 (0.957) |
| Refinement | ||
| Rwork | 0.1955 (0.2913) | 0.2003 (0.2576) |
| Rfree | 0.2496 (0.3536) | 0.2672 (0.3447) |
| No. protein/ligand atoms | 4,839 | 4,659 |
| r.m.s.d. bonds (Å) | 0.008 | 0.003 |
| r.m.s.d. angles (°) | 0.883 | 0.510 |
| Avg. B factor (Å2) | 38.53 | 48.88 |
| Ramachandran analysis | ||
| Favored (%) | 96.33 | 96.00 |
| Allowed (%) | 3.67 | 4.00 |
| Outliers (%) | 0.00 | 0.00 |
| MolProbity Clashscore | 8.21 | 5.12 |
Statistics for highest resolution shell shown in parentheses