7PJM

Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and Ca2+/2-Oxoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	C 2 2 21
Unit cell lengths	96.580, 273.010, 117.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.010 - 2.100
R-factor	0.1819
Rwork	0.180
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kzo
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.950	71.950	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.105	0.041	2.370
Rmeas	0.110	0.043	2.469
Rpim	0.030	0.012	0.686
Total number of observations	1194768	12945	83874
Number of reflections	90634	1140	6591
<I/σ(I)>	13.4	40.4	1.1
Completeness [%]	100.0	99.8	99.9
Redundancy	13.2	11.4	12.7
CC(1/2)	0.999	0.999	0.550

Crystallization Conditions

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