4L06

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	96.220, 116.550, 275.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.166 - 2.282
R-factor	0.2265
Rwork	0.224
R-free	0.27020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.887
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.170	50.000	2.490
High resolution limit [Å]	2.282	5.170	2.282
Rmerge	0.104	0.069	0.643
Number of reflections	141183
<I/σ(I)>	9.5
Completeness [%]	94.1	97.6	87.6
Redundancy	6.4	6.7	6.6

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