9E9H

Crystal structure of human KRAS G12C covalently bound to DEL triazine compound 5

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 65 2 2
Unit cell lengths	40.715, 40.715, 341.304
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.650
R-factor	0.21066
Rwork	0.209
R-free	0.24989
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.176
Data reduction software	XDS (2015)
Data scaling software	XDS (2015)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.750
High resolution limit [Å]	1.650	1.650
Rmerge	0.048	0.461
Number of reflections	34847	4184
<I/σ(I)>	12.34	1.96
Completeness [%]	91.9	68.5
Redundancy	3.5	3.4
CC(1/2)	0.998	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.001M calcium chloride, 0.1M MES pH6.5, 30% PEG 4000