7RT1

Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-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	2020-10-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	39.733, 51.839, 89.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.920 - 1.270
R-factor	0.1368
Rwork	0.135
R-free	0.16780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rpz
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.290
High resolution limit [Å]	1.270	1.270
Number of reflections	48961	2359
<I/σ(I)>	23	10.7
Completeness [%]	98.4	96.2
Redundancy	3.2	2.9
CC(1/2)	0.990	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	25% PEG8000, 100 mM sodium citrate, pH 5.4, 200 mM ammonium acetate