29MH

Inhibitor of GTP-Bound KRASG12C

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	H 3
Unit cell lengths	105.365, 105.365, 33.613
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.680 - 1.790
R-factor	0.2402
Rwork	0.234
R-free	0.36779
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.579
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]	52.680	1.899
High resolution limit [Å]	1.790	1.790
Rmeas	0.090	1.217
Number of reflections	7090	208
<I/σ(I)>	10.4
Completeness [%]	74.1
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	30% PEG 3000 0.1M pH=9.5 CHES/NaOH