6RJ2
Crystal structure of PHGDH in complex with compound 40
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-06-11 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.003, 110.369, 65.679 |
| Unit cell angles | 90.00, 91.62, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.000 |
| R-factor | 0.196 |
| Rwork | 0.194 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g76 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 65.650 | 65.650 | 2.450 |
| High resolution limit [Å] | 2.000 | 3.460 | 2.000 |
| Rmerge | 0.116 | 0.049 | 0.470 |
| Rmeas | 0.131 | 0.055 | 0.527 |
| Rpim | 0.058 | 0.025 | 0.235 |
| Total number of observations | 203506 | 39401 | 90412 |
| Number of reflections | 41226 | 8021 | 18706 |
| <I/σ(I)> | 10 | 24.8 | 3.3 |
| Completeness [%] | 99.7 | 99.8 | 99.7 |
| Redundancy | 4.9 | 4.9 | 4.8 |
| CC(1/2) | 0.997 | 0.998 | 0.902 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 277 | 25 % PEG 8000, 0.1 M MES, 0.2 M Lithium sulphate |
