7RT3

Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	40.290, 53.257, 88.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.130 - 1.560
R-factor	0.1659
Rwork	0.164
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rpz
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.580
High resolution limit [Å]	1.560	1.560
Number of reflections	28074	1277
<I/σ(I)>	16.1	3.6
Completeness [%]	99.7
Redundancy	3.2
CC(1/2)	0.990	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	28% PEG8000, 100 mM sodium citrate, pH 4.6, 100 mM ammonium acetate