5NZP
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Hydroxybenzisoxazole
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 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 1 |
| Unit cell lengths | 43.362, 45.587, 55.353 |
| Unit cell angles | 97.23, 110.45, 106.72 |
Refinement procedure
| Resolution | 50.190 - 1.300 |
| R-factor | 0.17779 |
| Rwork | 0.176 |
| R-free | 0.21604 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.069 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.200 | 1.330 |
| High resolution limit [Å] | 1.300 | 1.310 |
| Rmerge | 0.622 | |
| Rpim | 0.622 | |
| Number of reflections | 75610 | 3737 |
| <I/σ(I)> | 4.5 | 1 |
| Completeness [%] | 84.7 | |
| Redundancy | 1.95 | 1.96 |
| CC(1/2) | 0.563 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 0.1 M PCTP, pH 7, 23-25 % PEG 1500 |
