9PZF

Structure of KRAS G12C bound to Compound 4

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	93
Detector technology	PIXEL
Collection date	2017-07-05
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	34.754, 41.872, 64.423
Unit cell angles	75.88, 85.71, 65.81

Refinement procedure

Resolution	37.130 - 1.840
R-factor	0.1686
Rwork	0.167
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.928
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.130	1.940
High resolution limit [Å]	1.840	1.840
Rmerge	0.112	0.254
Rmeas	0.134	0.323
Rpim	0.073	0.198
Total number of observations	74575	8408
Number of reflections	24945	3639
<I/σ(I)>	7.6	4.2
Completeness [%]	89.9
Redundancy	3	2.3
CC(1/2)	0.984	0.593

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	100mM Tris pH 8.3-8.7, 28%-32% PEG 3350, and 200mM MgCl2