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 |