6F4D
Structure of the Y21F variant of quinolinate synthase in complex with PGH
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 | 2017-09-17 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.00000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 102.970, 49.170, 69.390 |
Unit cell angles | 90.00, 107.79, 90.00 |
Refinement procedure
Resolution | 39.150 - 2.000 |
R-factor | 0.1943 |
Rwork | 0.192 |
R-free | 0.24140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4p3x |
RMSD bond length | 0.011 |
RMSD bond angle | 1.531 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.950 | 43.950 | 2.070 |
High resolution limit [Å] | 2.000 | 7.750 | 2.000 |
Rmerge | 0.098 | 0.032 | 0.895 |
Rmeas | 0.118 | 0.039 | 1.092 |
Rpim | 0.064 | 0.021 | 0.617 |
Number of reflections | 22406 | 416 | 2193 |
<I/σ(I)> | 10.2 | ||
Completeness [%] | 99.3 | 98.9 | 99.1 |
Redundancy | 3.2 | 3 | 3 |
CC(1/2) | 0.996 | 0.997 | 0.469 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.1 | 298 | PEG33500, ammonium sulfate, oxaloacetate, DHAP, NaF, anaerobic |