9BFZ

Tri-complex of Compound-5, KRAS G12C, and CypA

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.97946
Spacegroup name	P 1 2 1
Unit cell lengths	66.894, 48.168, 102.112
Unit cell angles	90.00, 93.88, 90.00

Refinement procedure

Resolution	39.230 - 1.800
R-factor	0.1831
Rwork	0.181
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.888
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.230	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.138	0.734
Rmeas	0.165	0.885
Rpim	0.089	0.485
Number of reflections	59688	3403
<I/σ(I)>	6.6	1.5
Completeness [%]	98.7	96.2
Redundancy	3.4	3.2
CC(1/2)	0.975	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	25% PEG 3350, 0.1M Bis-Tris, pH 5.5, 150 mM NaCl