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+