5VPZ

Crystal structure of human KRAS G12A mutant in complex with GTP-gamma-S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-05
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	H 3
Unit cell lengths	94.937, 94.937, 121.016
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.739 - 1.850
R-factor	0.1889
Rwork	0.187
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.416
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.000	34.000	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge	0.096	0.027	0.766
Rmeas	0.106	0.042	0.031
Rpim	0.045	0.018	0.013
Total number of observations	190389	5689	27444
Number of reflections	34666
<I/σ(I)>	9.5	24.1	2.1
Completeness [%]	99.8	95.3	100
Redundancy	5.5	5.4	5.4
CC(1/2)	0.996	0.999	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350