9O0P

Crystal structure of GDP-bound mutant MRAS in complex with MRTX1133

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	2023-07-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.81515
Spacegroup name	P 21 21 21
Unit cell lengths	39.999, 62.606, 140.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.210 - 1.500
R-factor	0.1961
Rwork	0.195
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.412
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.610	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.085	1.676
Rpim	0.034	0.685
Number of reflections	57604	2778
<I/σ(I)>	15.5
Completeness [%]	99.8
Redundancy	13.4
CC(1/2)	0.999	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 3350, 0.2M ammonium fluoride