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 |