5L58
Crystal structure of Iso-citrate Dehydrogenase 1 [IDH1 (R132H)] in complex with a novel inhibitor (Compound 2)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-10-22 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 72.166, 72.166, 179.829 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.970 - 3.040 |
R-factor | 0.232 |
Rwork | 0.230 |
R-free | 0.26360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INHOUSE |
RMSD bond length | 0.002 |
RMSD bond angle | 0.418 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 66.970 | 3.149 |
High resolution limit [Å] | 3.040 | 3.040 |
Rmerge | 0.200 | 0.910 |
Number of reflections | 9699 | |
<I/σ(I)> | 7.3 | 2.01 |
Completeness [%] | 99.0 | 100 |
Redundancy | 5.9 | 2.01 |
CC(1/2) | 0.835 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 200nl of protein with 200nl of a reservoir solution of 0.06M Divalents, 0.1M Tris / Bicine pH 8.5, 50% (40% v/v PEG 500 MME, 20% w/v PEG 20K) [Morpheus E9] |