8T4V

Crystal structure of compound 1 bound to K-Ras(G12D)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-12-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999881
Spacegroup name	P 1 21 1
Unit cell lengths	41.320, 65.840, 60.850
Unit cell angles	90.00, 101.75, 90.00

Refinement procedure

Resolution	59.570 - 1.470
R-factor	0.1907
Rwork	0.190
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.224
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.840	1.490
High resolution limit [Å]	1.470	1.470
Rmerge	0.075	1.063
Rmeas	0.088	1.331
Rpim	0.047	0.788
Number of reflections	54473	2606
<I/σ(I)>	12.4	1.78
Completeness [%]	99.3	96.7
Redundancy	6.6	5.1
CC(1/2)	0.998	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES 6.5, 25% PEG4K