5L57

Crystal structure of Iso-citrate Dehydrogenase R132H in complex with a novel inhibitor (compound 13a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92819
Spacegroup name	P 43 21 2
Unit cell lengths	72.866, 72.866, 182.642
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.720 - 2.695
R-factor	0.218
Rwork	0.214
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Inhouse
RMSD bond length	0.004
RMSD bond angle	0.602
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.720	2.791
High resolution limit [Å]	2.695	2.695
Rmerge	0.072	0.525
Number of reflections	14266
<I/σ(I)>	27.39	4.65
Completeness [%]	100.0	99
Redundancy	12.7	12.8
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.12M Ethylene Glycols, 0.1M Bicine pH 8.5, 50% (40% v/v PEG 500 MME, 20% w/v PEG 20K) [Morpheus A9] 200 plus 200nl drops (Mosquito)