6I0K
Structure of quinolinate synthase in complex with 4-mercaptophthalic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-17 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.07438 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.700, 48.380, 60.640 |
| Unit cell angles | 90.00, 107.66, 90.00 |
Refinement procedure
| Resolution | 46.800 - 1.640 |
| R-factor | 0.1589 |
| Rwork | 0.156 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6f48 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.380 |
| 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] | 46.800 | 46.800 | 1.660 |
| High resolution limit [Å] | 1.600 | 6.200 | 1.600 |
| Rmerge | 0.085 | 0.055 | 1.476 |
| Rmeas | 0.096 | 0.062 | 1.669 |
| Rpim | 0.045 | 0.029 | 0.770 |
| Total number of observations | 176966 | ||
| Number of reflections | 40160 | 706 | 3936 |
| <I/σ(I)> | 8.7 | ||
| Completeness [%] | 98.7 | 95.5 | 99.5 |
| Redundancy | 4.4 | 4 | 4.6 |
| CC(1/2) | 0.997 | 0.997 | 0.314 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 298 | PEG33500, NaCl, Na2HPO4, MES, anaerobic |
