9TC6

From KRASG12D to pan-KRAS inhibitors

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-31
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54178
Spacegroup name	H 3 2
Unit cell lengths	94.648, 94.648, 120.256
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	67.730 - 1.630
R-factor	0.19472
Rwork	0.193
R-free	0.22153
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.559
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]	67.730	1.720
High resolution limit [Å]	1.630	1.630
Rmeas	0.057	0.505
Number of reflections	29808	1099
<I/σ(I)>	19.8	1.5
Completeness [%]	88.4
Redundancy	5.05

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	0.1M NaH2PO4/Na2HPO4 pH 9, 30.0-35% (w/v) PEG 3350