6I0P
Structure of quinolinate synthase in complex with 6-mercaptopyridine-2,3-dicarboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-21 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.500, 48.700, 60.600 |
| Unit cell angles | 90.00, 107.00, 90.00 |
Refinement procedure
| Resolution | 46.490 - 1.900 |
| R-factor | 0.1714 |
| Rwork | 0.170 |
| R-free | 0.20030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6f48 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.537 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.490 | 46.490 | 1.970 |
| High resolution limit [Å] | 1.900 | 7.360 | 1.900 |
| Rmerge | 0.125 | 0.079 | 1.133 |
| Rmeas | 0.137 | 0.088 | 1.263 |
| Rpim | 0.055 | 0.036 | 0.545 |
| Total number of observations | 141788 | ||
| Number of reflections | 24522 | 457 | 2390 |
| <I/σ(I)> | 9 | ||
| Completeness [%] | 99.7 | 99.3 | 99.7 |
| Redundancy | 5.8 | 5.6 | 5.2 |
| CC(1/2) | 0.995 | 0.991 | 0.573 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.3 | 298 | PEG33500, dioxane, Na2HPO4, HEPES, anaerobic |
