7RT4

KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	39.842, 51.693, 88.946
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.470 - 2.100
R-factor	0.1789
Rwork	0.176
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uto
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.470	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.170	1.200
Number of reflections	11156	509
<I/σ(I)>	49.3	1.8
Completeness [%]	99.6	96.3
Redundancy	13.7	11.7
CC(1/2)	0.990	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	PEG8000, sodium citrate, ammonium acetate