6RIH
Crystal structure of PHGDH in complex with compound 9
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 | 2014-08-24 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.351, 112.041, 69.116 |
| Unit cell angles | 90.00, 96.04, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.150 |
| R-factor | 0.225 |
| Rwork | 0.222 |
| R-free | 0.27600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g76 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.090 |
| Data reduction software | TRUNCATE |
| Data scaling software | Aimless (0.3.8) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 112.040 | 112.040 | 2.630 |
| High resolution limit [Å] | 2.150 | 3.730 | 2.150 |
| Rmerge | 0.075 | 0.041 | 0.211 |
| Rmeas | 0.084 | 0.047 | 0.237 |
| Rpim | 0.038 | 0.021 | 0.107 |
| Total number of observations | 171723 | 33116 | 77762 |
| Number of reflections | 35486 | 6894 | 16102 |
| <I/σ(I)> | 14.5 | 28.7 | 6.7 |
| Completeness [%] | 99.6 | 99.4 | 99.7 |
| Redundancy | 4.8 | 4.8 | 4.8 |
| CC(1/2) | 0.998 | 0.998 | 0.979 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 277 | 25 % PEG 8000, 0.1 M MES, 0.2M Lithium sulphate |
