6Q6F

Crystal structure of IDH1 R132H in complex with HMS101

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	82.396, 82.396, 301.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.090 - 3.300
R-factor	0.235
Rwork	0.232
R-free	0.28850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t09
RMSD bond length	0.012
RMSD bond angle	1.320
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.090	3.450
High resolution limit [Å]	3.300	3.300
Rmerge	0.129
Number of reflections	16362
<I/σ(I)>	16.47
Completeness [%]	95.7
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2M di-ammonium citrate, 20% PEG 3350