6I0R
Structure of quinolinate synthase in complex with 5-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 | 2017-06-28 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.00394 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.900, 48.500, 60.500 |
| Unit cell angles | 90.00, 107.10, 90.00 |
Refinement procedure
| Resolution | 37.160 - 2.100 |
| R-factor | 0.1999 |
| Rwork | 0.198 |
| R-free | 0.23930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6f48 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.543 |
| 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] | 37.160 | 37.160 | 2.170 |
| High resolution limit [Å] | 2.100 | 8.130 | 2.100 |
| Rmerge | 0.143 | 0.086 | 0.887 |
| Rmeas | 0.171 | 0.103 | 1.064 |
| Rpim | 0.091 | 0.055 | 0.576 |
| Total number of observations | 50636 | ||
| Number of reflections | 17011 | 288 | 1670 |
| <I/σ(I)> | 8.5 | ||
| Completeness [%] | 95.3 | 87.8 | 96.7 |
| Redundancy | 3 | 2.7 | 2.9 |
| CC(1/2) | 0.982 | 0.986 | 0.536 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 298 | PEG33500, dioxane, Na2HPO4, MES, anaerobic |
