5N53
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with N-(3-chloro-4-methoxyphenyl) acetamide
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) | 0.9200 |
| Spacegroup name | P 1 |
| Unit cell lengths | 43.353, 45.323, 55.255 |
| Unit cell angles | 97.90, 110.06, 106.35 |
Refinement procedure
| Resolution | 50.120 - 1.480 |
| R-factor | 0.1919 |
| Rwork | 0.189 |
| R-free | 0.24350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g76 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.978 |
| Data reduction software | xia2 (0.3.8.0) |
| Data scaling software | xia2 (0.3.8.0) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.120 | 1.530 |
| High resolution limit [Å] | 1.480 | 1.500 |
| Rmerge | 0.111 | 1.088 |
| Rpim | 0.100 | 0.972 |
| Number of reflections | 51238 | 2530 |
| <I/σ(I)> | 4.6 | 0.9 |
| Completeness [%] | 86.1 | 85.8 |
| Redundancy | 2.13 | 2.14 |
| CC(1/2) | 0.355 |
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 |
