9TBM

From KRASG12D to pan-KRAS inhibitors

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-11
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.99988
Spacegroup name	P 1 21 1
Unit cell lengths	46.852, 103.938, 56.939
Unit cell angles	90.00, 106.69, 90.00

Refinement procedure

Resolution	54.540 - 1.600
R-factor	0.2004
Rwork	0.198
R-free	0.25367
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.412
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.540	1.768
High resolution limit [Å]	1.600	1.630
Rmeas	0.071	0.992
Number of reflections	74513	2153
<I/σ(I)>	11.1	1.5
Completeness [%]	88.8	54.5
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	containing 0.1M NaH2PO4/Na2HPO4 pH 9, 30.0% (w/v) PEG 3350