9KPM

Crystal structure of KRAS-G12C in complex with compound 16 (JAB-16)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12713
Spacegroup name	P 63
Unit cell lengths	86.690, 86.690, 42.680
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.383 - 1.410
Rwork	0.179
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.438
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.383	1.430
High resolution limit [Å]	1.410	1.410
Rmerge	0.075	0.716
Number of reflections	35392	1692
<I/σ(I)>	25.1	2.3
Completeness [%]	99.7
Redundancy	13.6
CC(1/2)	0.999	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	277	0.2 M Magnesium Chloride, 0.1 M Tris pH 8.3, 25% w/v PEG 3350