5NZO
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 1-methyl-3-phenyl-1H-pyrazol-5-amine
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 | 2014-10-22 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.920 |
Spacegroup name | P 1 |
Unit cell lengths | 43.391, 45.783, 54.807 |
Unit cell angles | 97.05, 110.12, 106.65 |
Refinement procedure
Resolution | 49.880 - 1.290 |
R-factor | 0.1984 |
Rwork | 0.196 |
R-free | 0.24060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2g76 |
RMSD bond length | 0.019 |
RMSD bond angle | 1.962 |
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] | 49.900 | 1.330 |
High resolution limit [Å] | 1.290 | 1.310 |
Rmerge | 0.091 | 0.917 |
Number of reflections | 73976 | |
<I/σ(I)> | 4 | |
Completeness [%] | 82.8 | 84.2 |
Redundancy | 1.94 | 1.9 |
CC(1/2) | 0.352 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1 M PCTP buffer, pH 7 and 23-28 % (w/v) PEG 1500 |