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 |