7PJN

Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and inhibitor DS-1001B

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	2020-11-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	80.180, 153.050, 164.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.360 - 2.450
R-factor	0.1877
Rwork	0.186
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tqh
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]	55.950	55.950	2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.092	0.021	2.210
Rmeas	0.096	0.022	2.297
Rpim	0.026	0.006	0.619
Total number of observations	1025494	11476	72568
Number of reflections	74987	957	5470
<I/σ(I)>	18.9	72.9	1.2
Completeness [%]	100.0	99.2	99.7
Redundancy	13.7	12	13.3
CC(1/2)	1.000	1.000	0.513

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	2 M Ammonium citrate tribasic, DTT 2 mM