6GOG

KRAS-169 Q61H GPPNHP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	63.565, 118.748, 156.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.470 - 2.050
R-factor	0.17221
Rwork	0.171
R-free	0.19061
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gft
RMSD bond length	0.012
RMSD bond angle	1.574
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.600	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.140	0.340
Rmeas	0.180	0.430
Rpim	0.070	0.210
Number of reflections	74311	4062
<I/σ(I)>	23.7	4.3
Completeness [%]	98.8	89.7
Redundancy	10.8	6.1
CC(1/2)		0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate