9KPN

Crystal structure of KRAS-G12C in complex with Compound 20 (JAB-20)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	P 2 21 21
Unit cell lengths	34.440, 78.600, 109.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.954 - 1.290
Rwork	0.173
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.516
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]	44.954	1.310
High resolution limit [Å]	1.290	1.290
Rmerge	0.182	0.222
Number of reflections	75841	3898
<I/σ(I)>	11	5.4
Completeness [%]	99.9
Redundancy	11.7
CC(1/2)	0.987	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	277	0.1 M Sodium cacodylate, pH 5.3, 25% w/v PEG 4000