5V71

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	2016-12-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 3
Unit cell lengths	84.933, 84.933, 130.785
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.391 - 2.228
R-factor	0.1717
Rwork	0.169
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4obe
RMSD bond length	0.009
RMSD bond angle	1.003
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	2.270
High resolution limit [Å]	2.230	6.050	2.230
Rmerge	0.183	0.060	1.536
Rmeas	0.195	0.064	1.697
Rpim	0.068	0.022	0.706
Total number of observations	399357
Number of reflections	51433
<I/σ(I)>	3.6
Completeness [%]	99.8	99.8	99.7
Redundancy	7.8	8.7	5
CC(1/2)		0.998	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.9	277	1.8M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH6.9