7ACQ

CRYSTAL STRUCTURE OF INACTIVE KRAS G12D (GDP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR 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	2016-03-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9999
Spacegroup name	C 1 2 1
Unit cell lengths	114.883, 66.316, 74.537
Unit cell angles	90.00, 95.12, 90.00

Refinement procedure

Resolution	37.120 - 1.860
R-factor	0.1755
Rwork	0.174
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6quu
RMSD bond length	0.008
RMSD bond angle	1.128
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.000	1.863
High resolution limit [Å]	1.857	1.858
Rmerge	0.072
Rmeas	0.098
Rpim	0.052
Number of reflections	43278	2192
<I/σ(I)>	10.5
Completeness [%]	91.6
Redundancy	3.5
CC(1/2)	1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		278	200 mM CaCl2 100 mM MES pH6 PEG6000 20% W/v