6GQY

KRAS-169 Q61H GPPNHP + CH-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	63.531, 118.678, 156.996
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	94.670 - 2.750
R-factor	0.20682
Rwork	0.205
R-free	0.24744
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gft
RMSD bond length	0.012
RMSD bond angle	1.502
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	118.000	2.880
High resolution limit [Å]	2.750	2.750
Rmerge	0.140	0.540
Rmeas	0.160	0.590
Rpim	0.067	0.240
Number of reflections	31557	4134
<I/σ(I)>	16	1.7
Completeness [%]	99.8	99.9
Redundancy	10.5	11
CC(1/2)	0.997	0.916

Crystallization Conditions

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