7T47

KRAS G12D (GppCp) with MRTX-1133

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	40.311, 50.579, 92.903
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.450 - 1.270
R-factor	0.1533
Rwork	0.152
R-free	0.17240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rpz
RMSD bond length	0.016
RMSD bond angle	1.621
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.452	1.315
High resolution limit [Å]	1.270	1.270
Rmerge	0.043	0.186
Rpim	0.018	0.079
Number of reflections	48107	27847
<I/σ(I)>	26.3
Completeness [%]	94.5	88.63
Redundancy	6.5
CC(1/2)	0.999	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Bis-Tris, pH 5.5, 0.1 M sodium acetate, 8% v/v isopropanol, 22% PEG4000