6BL1
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-07-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 98.610, 273.806, 114.786 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 92.780 - 2.020 |
R-factor | 0.185 |
Rwork | 0.183 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4umx |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
Data reduction software | autoPROC |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 114.786 | 2.023 |
High resolution limit [Å] | 2.017 | 2.017 |
Rmerge | 0.097 | 1.076 |
Number of reflections | 102200 | 6616 |
<I/σ(I)> | 14.5 | 2 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.6 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.4 | 290 | 2% PEG3350, 0.2M Potassium/Sodium tartrate |