6GQT

KRAS-169 Q61H GPPNHP + PPIN-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	64.270, 119.550, 158.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.780 - 1.690
R-factor	0.19044
Rwork	0.189
R-free	0.21353
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dst
RMSD bond length	0.021
RMSD bond angle	2.010
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.800	1.730
High resolution limit [Å]	1.690	1.690
Rmerge	0.106	2.000
Rmeas	0.110	2.100
Rpim	0.031	0.660
Number of reflections	137251	6764
<I/σ(I)>	15.3	1.2
Completeness [%]	100.0	100
Redundancy	12.7	10.5
CC(1/2)	1.000	0.600

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