8UN4

KRAS-G13D-GDP in complex with Cpd36 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(4-((dimethylamino)methyl)-5-methylpyridin-2-yl)prop-2-en-1-one)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979110
Spacegroup name	P 21 2 21
Unit cell lengths	40.730, 55.690, 85.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.740 - 1.570
R-factor	0.1913
Rwork	0.190
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1-4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.663	46.663	1.721
High resolution limit [Å]	1.570	4.854	1.574
Rmerge	0.077	0.056	1.873
Rmeas	0.081	0.059	2.006
Rpim	0.026	0.020	0.707
Total number of observations		9088	8258
Number of reflections	21157	1058	1058
<I/σ(I)>	16.7	33.9	1.3
Completeness [%]	93.4	98.5	54.8
Redundancy	9.3	8.6	7.8
CC(1/2)	0.999	0.998	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		291	0.1M MMT pH 5.0, 25 % w/v Polyethylene glycol 1,500