5OFW
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Chloro-4-fluorobenzamide
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 6M |
| Wavelength(s) | 0.917 |
| Spacegroup name | P 1 |
| Unit cell lengths | 43.386, 45.835, 55.996 |
| Unit cell angles | 97.58, 111.01, 106.01 |
Refinement procedure
| Resolution | 50.500 - 1.500 |
| R-factor | 0.17841 |
| Rwork | 0.175 |
| R-free | 0.24184 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.067 |
| 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] | 50.500 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.056 | 0.417 |
| Rpim | 0.050 | 0.383 |
| Number of reflections | 51690 | 2562 |
| <I/σ(I)> | 5.9 | 1.7 |
| Completeness [%] | 86.8 | 86.8 |
| Redundancy | 2.16 | 2.13 |
| CC(1/2) | 0.980 | 0.645 |
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 |
