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 |