7ACA

CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999989
Spacegroup name	P 1 21 1
Unit cell lengths	69.264, 67.185, 71.435
Unit cell angles	90.00, 96.47, 90.00

Refinement procedure

Resolution	22.990 - 1.570
R-factor	0.189
Rwork	0.189
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6quu
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.820	1.576
High resolution limit [Å]	1.000	1.571
Rmerge	0.052
Rmeas	0.068
Number of reflections	88922	6403
<I/σ(I)>	11.6	2
Completeness [%]	97.9	92.1
Redundancy	3.5	3.6
CC(1/2)	1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	Morpheus Screen D12 Morpheus Alcohol 10% Morpheus Buffer 3 MPD_P1K_P3350 37.5% w/v