5NZQ
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-(1,3-oxazol-5-yl)aniline.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-12-01 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.917 |
Spacegroup name | P 1 |
Unit cell lengths | 43.335, 45.914, 56.203 |
Unit cell angles | 97.85, 111.05, 106.04 |
Refinement procedure
Resolution | 50.610 - 1.500 |
R-factor | 0.23148 |
Rwork | 0.228 |
R-free | 0.29307 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.022 |
RMSD bond angle | 2.051 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.610 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Number of reflections | 51377 | 2564 |
<I/σ(I)> | 4.7 | |
Completeness [%] | 86.3 | 86.9 |
Redundancy | 2.15 | |
CC(1/2) | 0.986 | 0.585 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1 M PCTP pH 7, 23-25 % PEG 1500 |