9P44

Crystal structure of KRAS-G12D (GDP-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-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 32 1 2
Unit cell lengths	68.840, 68.840, 173.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.520 - 1.700
R-factor	0.1986
Rwork	0.193
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.847
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.520	41.520	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.101	0.069	0.720
Rmeas	0.110	0.075	0.795
Number of reflections	51408	629	3580
<I/σ(I)>	11.52		2.18
Completeness [%]	98.4
Redundancy	6.4
CC(1/2)	0.996	0.999	0.481

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M CHES pH 9.5, 1 M tri-sodium citrate