6IO0

Human IDH1 R132C mutant complexed with compound A.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-12-12
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54180
Spacegroup name	P 43 21 2
Unit cell lengths	82.750, 82.750, 296.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.200
R-factor	0.1928
Rwork	0.190
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.505
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.2)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.700	79.700	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.079	0.029	0.525
Rmeas	0.093	0.035	0.641
Rpim	0.049	0.019	0.361
Total number of observations	174645
Number of reflections	50571	897	2962
<I/σ(I)>	8.1
Completeness [%]	94.8	99	66.3
Redundancy	3.5	3	2.8
CC(1/2)	0.996	0.998	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.5M ammonium citrate tribasic (pH 7.0), 2.5mM DTT. micro-seeding.