10NU

Structure of kRas G12C bound to Inhibitor 13ab

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	33.554, 40.042, 61.773
Unit cell angles	77.10, 81.70, 77.60

Refinement procedure

Resolution	35.660 - 1.500
R-factor	0.2443
Rwork	0.243
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.055
Data reduction software	XDS (20220820)
Data scaling software	STARANISO (2.4.9)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.900	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.087	0.417
Rpim	0.053	0.397
Number of reflections	37264	1850
<I/σ(I)>	5.3	1.9
Completeness [%]	89.3	53.6
Redundancy	3.5	3.2
CC(1/2)	0.994	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	25-29% PEG4000, 0.2 M CaCl2, 0.1 M Tris pH 8.5