12KZ

Crystal structure of human KRAS G12C covalently bound to thiazol-2-yl piperidine compound 3

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	H 3 2
Unit cell lengths	93.777, 93.777, 120.471
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.450
R-factor	0.18046
Rwork	0.180
R-free	0.18994
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.476
Data reduction software	XDS (v2022)
Data scaling software	XDS (v2022)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.540
High resolution limit [Å]	1.450	1.450
Rmerge	0.067	1.308
Number of reflections	69153	11137
<I/σ(I)>	13.12	1.15
Completeness [%]	99.6	99.1
Redundancy	5.06	4.95
CC(1/2)	0.999	0.452

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	500mM lithium chloride, 100mM TRIS, 30% PEG 6000, 100mM sodium/potassium tartrate