5V9L

KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 63
Unit cell lengths	85.062, 85.062, 130.542
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.853 - 1.981
R-factor	0.1741
Rwork	0.171
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4obe
RMSD bond length	0.008
RMSD bond angle	0.978
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.980	5.370	1.980
Rmerge	0.071	0.046	1.003
Rmeas	0.076	0.049	1.098
Rpim	0.027	0.018	0.441
Total number of observations	298646
Number of reflections	37066		1831
<I/σ(I)>	7.5
Completeness [%]	99.7	98.6	99
Redundancy	8.1	7.9	6
CC(1/2)		0.995	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.1	277	1.6M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH7.1