7ACF

CRYSTAL STRUCTURE OF CRYSTAL FORM 2 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	2016-02-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9999
Spacegroup name	P 31 1 2
Unit cell lengths	67.664, 67.664, 312.136
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 1.910
R-factor	0.187
Rwork	0.187
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6quu
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.914
High resolution limit [Å]	1.900	1.907
Rmerge	0.083
Rmeas	0.090
Number of reflections	64227	4695
<I/σ(I)>	17.5
Completeness [%]	100.0
Redundancy	10.2
CC(1/2)	1.000	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		278	Morpheus Screen E9