6RJ5
Crystal structure of PHGDH in complex with compound 39
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-21 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.200, 110.932, 66.057 |
| Unit cell angles | 90.00, 91.65, 90.00 |
Refinement procedure
| Resolution | 36.630 - 1.890 |
| R-factor | 0.186 |
| Rwork | 0.184 |
| R-free | 0.21900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g76 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.070 |
| 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] | 110.930 | 110.930 | 2.320 |
| High resolution limit [Å] | 1.890 | 3.280 | 1.890 |
| Rmerge | 0.110 | 0.045 | 0.413 |
| Rmeas | 0.127 | 0.052 | 0.477 |
| Rpim | 0.063 | 0.026 | 0.235 |
| Total number of observations | 187229 | 35858 | 85225 |
| Number of reflections | 48230 | 9409 | 21811 |
| <I/σ(I)> | 10.5 | 24.9 | 3.9 |
| Completeness [%] | 97.6 | 98 | 97.2 |
| Redundancy | 3.9 | 3.8 | 3.9 |
| CC(1/2) | 0.996 | 0.997 | 0.890 |
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 |
