8UN5

KRAS-G13D-GDP in complex with Cpd38 ((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-(1,2,3,4-tetrahydroisoquinolin-8-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 1
Unit cell lengths	38.960, 41.620, 55.550
Unit cell angles	90.17, 91.35, 116.28

Refinement procedure

Resolution	31.190 - 1.310
R-factor	0.1797
Rwork	0.178
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tqa
RMSD bond length	0.004
RMSD bond angle	0.988
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_3936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.190	1.450
High resolution limit [Å]	1.310	1.310
Rmerge	0.041	1.463
Rmeas		2.069
Rpim	0.041	1.463
Number of reflections	45350	2267
<I/σ(I)>	11.5	0.7
Completeness [%]	38.0
Redundancy	3
CC(1/2)	0.998	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	4.5	277	0.1 M Sodium acetate pH 4.5, 30% w/v PEG 5,000MME