5TQH
IDH1 R132H mutant in complex with IDH889
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 | 2012-07-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 81.731, 155.745, 163.048 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 112.620 - 2.200 |
R-factor | 0.1894 |
Rwork | 0.188 |
R-free | 0.22480 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.090 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | BUSTER-TNT (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 163.050 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.051 | 0.495 |
Number of reflections | 106133 | |
<I/σ(I)> | 20.7 | 3.5 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.6 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 294 | co-crystallization with protein concentration at 10mG/mL and compound at 250uM; reservoir solution contains 1.6M tri-ammonium citrate and 0.1M Bis-Tris (pH5.5) |