29MF

Inhibitor of GTP-Bound KRASG12C

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-10
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	48.793, 41.890, 75.039
Unit cell angles	90.00, 99.06, 90.00

Refinement procedure

Resolution	74.100 - 1.950
R-factor	0.24272
Rwork	0.240
R-free	0.29726
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.481
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]	74.100	2.065
High resolution limit [Å]	1.950	1.950
Rmeas	0.057	0.629
Number of reflections	25771	17640
<I/σ(I)>	10.1
Completeness [%]	79.2	40.7
Redundancy	2.68

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	35% PEG 3350 0.1M pH=5.5 Na acetate/acetic acid