9BG1

Tri-complex of Compound-3, KRAS G12V, and CypA

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.19499
Spacegroup name	P 1 21 1
Unit cell lengths	47.996, 104.704, 66.256
Unit cell angles	90.00, 90.86, 90.00

Refinement procedure

Resolution	55.970 - 1.510
R-factor	0.1893
Rwork	0.187
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.288
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]	55.970	1.550
High resolution limit [Å]	1.510	1.510
Rmerge	0.087	0.892
Rpim	0.055	0.575
Number of reflections	100049	7353
<I/σ(I)>	6.7
Completeness [%]	97.8	97.2
Redundancy	3.4
CC(1/2)	0.988	0.591

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl