9P45

Crystal structure of KRAS-G12D (GMPPNP-bound) in complex with BBO-11818

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 41 21 2
Unit cell lengths	79.610, 79.610, 57.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.330 - 1.350
R-factor	0.1768
Rwork	0.175
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.330	40.330	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.094	0.051	1.241
Rmeas	0.096	0.053	1.301
Number of reflections	41119	546	2908
<I/σ(I)>	17.9		1.94
Completeness [%]	99.8
Redundancy	20.4
CC(1/2)	0.999	0.999	0.338

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MES pH 6, 45% PEG 200, 0.05 M CaCl2