7TLE

Crystal Structure of small molecule beta-lactone 1 covalently bound to K-Ras(G12S)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-09-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999881
Spacegroup name	P 21 21 21
Unit cell lengths	39.780, 50.660, 89.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.655 - 1.987
R-factor	0.191293951803
Rwork	0.189
R-free	0.23379
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6usz
RMSD bond length	0.007
RMSD bond angle	1.052
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.310	2.040
High resolution limit [Å]	1.987	1.987
Number of reflections	12881	851
<I/σ(I)>	21.4
Completeness [%]	99.0	95.8
Redundancy	11.9
CC(1/2)	0.999	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.1 M sodium acetate, 30% w/v PEG MME 2K, 0.2 M ammonium sulfate