9E9I

Crystal Structure of human KRAS G12C covalently bound to nopinone-derived naphthol compound 21

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	2024-10-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00003
Spacegroup name	P 1 21 1
Unit cell lengths	45.386, 39.854, 52.718
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	30.000 - 1.180
R-factor	0.17828
Rwork	0.177
R-free	0.19863
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.392
Data reduction software	XDS (2022)
Data scaling software	XDS (2022)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.250
High resolution limit [Å]	1.180	1.180
Rmerge	0.056	0.208
Number of reflections	111983	15244
<I/σ(I)>	10.24	2.85
Completeness [%]	93.9	79.1
Redundancy	2.6	2.1
CC(1/2)	0.995	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.2M ammonium acetate, 0.1M sodium citrate pH5.6, 32% PEG4000, 0.005M magnesium chloride