6VG0

CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	196.770, 89.160, 90.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.200 - 2.660
R-factor	0.2093
Rwork	0.206
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3inm
RMSD bond length	0.002
RMSD bond angle	0.492
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.200	2.730
High resolution limit [Å]	2.660	2.660
Rmerge	0.101	0.694
Number of reflections	45671	3370
<I/σ(I)>	15.8
Completeness [%]	98.1
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	0.25 M ammonium sulfate, 0.1M sodium citrate pH 5.6, 23% PEG 4000