5OFV
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-fluoro-2-methylbenzoic acid
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 | 2014-12-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 43.342, 45.608, 56.269 |
| Unit cell angles | 98.02, 111.14, 105.85 |
Refinement procedure
| Resolution | 50.600 - 1.500 |
| R-factor | 0.22618 |
| Rwork | 0.224 |
| R-free | 0.27266 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.296 |
| 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] | 50.600 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.084 | 1.241 |
| Rpim | 0.076 | 1.141 |
| Number of reflections | 54400 | 2659 |
| <I/σ(I)> | 5 | |
| Completeness [%] | 91.4 | 90.1 |
| Redundancy | 1.93 | 1.85 |
| CC(1/2) | 0.977 | 0.598 |
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 |
