6G74
Structure of the Y21F variant of quinolinate synthase in complex with phthalate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-30 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97242 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.140, 52.160, 58.950 |
| Unit cell angles | 103.82, 90.63, 90.37 |
Refinement procedure
| Resolution | 43.430 - 2.000 |
| R-factor | 0.1919 |
| Rwork | 0.190 |
| R-free | 0.23380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4P3X (OPEN FORM) AND 5LQM (CLOSED FORM) |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.447 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.130 | 49.130 | 2.070 |
| High resolution limit [Å] | 2.000 | 7.750 | 2.000 |
| Rmerge | 0.056 | 0.031 | 0.276 |
| Rmeas | 0.072 | 0.039 | 0.353 |
| Rpim | 0.044 | 0.023 | 0.217 |
| Total number of observations | 82582 | ||
| Number of reflections | 34665 | 574 | 3465 |
| <I/σ(I)> | 12.1 | ||
| Completeness [%] | 90.2 | 87.1 | 91.9 |
| Redundancy | 2.4 | 2.6 | 2.4 |
| CC(1/2) | 0.996 | 0.997 | 0.898 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | PEG3350, TRIS, KCL, HEPES, PHTHALATE, Na2HPO4, ANAEROBIC |
