8BAY

Crystal Structure of IDH1 variant R132C S280F in complex with NADPH, Ca2+ and 3-butyl-2-oxoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	C 2 2 21
Unit cell lengths	99.540, 275.780, 116.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.810 - 2.350
R-factor	0.2018
Rwork	0.201
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kzo
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.440	58.440	2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.104	0.036	1.807
Rmeas	0.109		1.890
Rpim	0.032		0.544
Number of reflections	67110	843	4896
<I/σ(I)>	14		1.2
Completeness [%]	100.0	99.2	99.5
Redundancy	11.7	12.4	11.5
CC(1/2)	0.999	0.999	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	15-20 % PEG 3350, Calcium acetate hydrate, BISTRIS