29MA

Inhibitor of GTP-Bound KRASG12C

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-20
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	48.870, 41.027, 72.003
Unit cell angles	90.00, 100.21, 90.00

Refinement procedure

Resolution	70.860 - 1.560
R-factor	0.18891
Rwork	0.187
R-free	0.22016
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.485
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]	70.860	1.590
High resolution limit [Å]	1.560	1.560
Rmeas	0.107	1.447
Number of reflections	42662	5059
<I/σ(I)>	10.5	1.2
Completeness [%]	100.0	100
Redundancy	3.4	3.42

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	30% PEG 3350 0.1M pH=5.5 Na acetate/acetic acid