7TLG

Crystal Structure of small molecule beta-lactone 5 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)	1.00002
Spacegroup name	P 1 21 1
Unit cell lengths	41.550, 66.530, 60.800
Unit cell angles	90.00, 101.89, 90.00

Refinement procedure

Resolution	44.349 - 1.800
R-factor	0.181667261326
Rwork	0.179
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6usz
RMSD bond length	0.028
RMSD bond angle	1.208
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.530	1.840
High resolution limit [Å]	1.800	1.800
Number of reflections	29901	1742
<I/σ(I)>	17
Completeness [%]	99.4
Redundancy	7
CC(1/2)	0.997	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES, 30% PEG 4K