5DE1
Crystal structure of human IDH1 in complex with GSK321A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-04-16 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97856 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 82.726, 82.726, 303.639 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.930 - 2.250 |
R-factor | 0.2222 |
Rwork | 0.220 |
R-free | 0.25790 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4l04 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.951 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.330 |
High resolution limit [Å] | 2.250 | 4.840 | 2.250 |
Rmerge | 0.067 | 0.033 | 0.713 |
Total number of observations | 433207 | ||
Number of reflections | 51200 | ||
<I/σ(I)> | 10.1 | ||
Completeness [%] | 99.9 | 99.7 | 100 |
Redundancy | 8.5 | 7.8 | 8.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 18-23% PEG3350, 0.2M ammonium sulfate, 0.1M Bis-Tris, pH 7.0, 10mM NADP+ |