6WGN

Crystal structure of K-Ras(G12D) GppNHp bound to cyclic peptide ligand KD2

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	2018-12-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	72.437, 79.155, 90.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.524 - 1.601
R-factor	0.1854
Rwork	0.184
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5usj
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.110	0.032	0.750
Rmeas	0.116	0.034	0.804
Rpim	0.037	0.011	0.286
Number of reflections	69379	3677	3418
<I/σ(I)>	5.9
Completeness [%]	99.9	98.4	100
Redundancy	9.6	9.5	7.7
CC(1/2)	0.998	0.998	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	PEG 4000, Tris, Lithium sulfate