9GH2

Human KRas4A (GMPPNP) in complex with compound 36

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	72.467, 34.281, 69.591
Unit cell angles	90.00, 109.29, 90.00

Refinement procedure

Resolution	29.500 - 1.350
R-factor	0.1838
Rwork	0.182
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.703
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.500	29.500	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.047	0.043	0.469
Rmeas	0.057	0.053	0.587
Rpim	0.031	0.030	0.349
Total number of observations	103732
Number of reflections	34806	410	2091
<I/σ(I)>	10.3
Completeness [%]	97.6	94.1	78.6
Redundancy	3	2.9	2.4
CC(1/2)	0.997	0.993	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	24% PEG 3350, 150 mM MgCl2, 10 mM CoCl2, 100 mM HEPES