8CX5

Crystal Structure of small molecule alpha,beta-ketoamide 4 covalently bound to K-Ras(G12R)

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	2021-10-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	41.210, 65.661, 61.130
Unit cell angles	90.00, 101.85, 90.00

Refinement procedure

Resolution	59.830 - 1.720
R-factor	0.1901
Rwork	0.189
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ut0
RMSD bond length	0.011
RMSD bond angle	1.507
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.660	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.156	1.879
Rpim	0.071	0.992
Number of reflections	32559	1640
<I/σ(I)>	10.7	1.7
Completeness [%]	96.3	92.8
Redundancy	5.9	4.6
CC(1/2)	0.974	0.417

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M MES 6.5 30% w/v PEG 4K