4L04

Crystal Structure Analysis of human IDH1 mutants in complex with NADP+ and Ca2+/alpha-Ketoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Detector	RAYONIX MX-300
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	96.410, 116.622, 275.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.240 - 2.870
R-factor	0.2028
Rwork	0.200
R-free	0.25850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.140
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.866	6.240	2.866
Rmerge	0.130	0.089	0.631
Number of reflections	70831
<I/σ(I)>	8.6
Completeness [%]	99.0	99.5	96.5
Redundancy	6.4	6.8	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.9	298	16-20% PEG MME 2000, 100mM MES, pH 6.9, vapor diffusion, temperature 298K