9O0Q

Crystal structure of GMPPNP-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	2024-02-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976292
Spacegroup name	I 2 2 2
Unit cell lengths	82.062, 110.880, 194.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.700 - 1.900
R-factor	0.1783
Rwork	0.177
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.509
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.520	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.063	1.923
Rpim	0.026	0.760
Number of reflections	69697	4414
<I/σ(I)>	23.5
Completeness [%]	99.7
Redundancy	13.7
CC(1/2)	1.000	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.6M magnesium sulfate, 0.1M MES, pH 6.5