9PIZ

Structure of KRAS-G12C bound to 1-[(4aR,10P,13R)-10-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-chloro-9-fluoro-1,2,4a,5-tetrahydropyrazino[1',2':4,5][1,4]oxazino[2,3-c]quinolin-3(4H)-yl]prop-2-en-1-one (compound 15)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	93
Detector technology	CCD
Collection date	2022-03-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	149.767, 69.000, 100.987
Unit cell angles	90.00, 114.19, 90.00

Refinement procedure

Resolution	40.660 - 1.940
R-factor	0.1879
Rwork	0.186
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.269
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.660	2.015
High resolution limit [Å]	1.940	1.940
Rmerge	0.031	0.675
Number of reflections	52030	2579
<I/σ(I)>	17
Completeness [%]	93.0
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M sodium cacodylate, pH 6.4, 37% PEG300, 0.2 M calcium acetate, 0.4 mM TCEP