7RT5

Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) 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	2020-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	39.865, 51.935, 88.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.810 - 1.290
R-factor	0.1637
Rwork	0.163
R-free	0.18720
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	1.310
High resolution limit [Å]	1.290	1.290
Number of reflections	45349	2096
<I/σ(I)>	25.4
Completeness [%]	96.6	91.7
Redundancy	3.2	2.9
CC(1/2)	0.990	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	100 mM sodium citrate, pH 4.5, 26% PEG8000, 200 mM ammonium acetate