5L58

Crystal structure of Iso-citrate Dehydrogenase 1 [IDH1 (R132H)] in complex with a novel inhibitor (Compound 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	72.166, 72.166, 179.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.970 - 3.040
R-factor	0.232
Rwork	0.230
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE
RMSD bond length	0.002
RMSD bond angle	0.418
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]	66.970	3.149
High resolution limit [Å]	3.040	3.040
Rmerge	0.200	0.910
Number of reflections	9699
<I/σ(I)>	7.3	2.01
Completeness [%]	99.0	100
Redundancy	5.9	2.01
CC(1/2)	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	200nl of protein with 200nl of a reservoir solution of 0.06M Divalents, 0.1M Tris / Bicine pH 8.5, 50% (40% v/v PEG 500 MME, 20% w/v PEG 20K) [Morpheus E9]