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 |
