8UN3

KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 32
Unit cell lengths	69.217, 69.217, 166.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.690 - 2.070
R-factor	0.166
Rwork	0.162
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tqa
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (v1.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.690	48.690	2.130
High resolution limit [Å]	2.070	9.020	2.070
Rmerge	0.120	0.046	1.157
Rmeas	0.128	0.050	1.237
Rpim	0.046	0.018	0.434
Total number of observations	432438	5194	34777
Number of reflections	54585	661	4286
<I/σ(I)>	12.3	35.1	2.1
Completeness [%]	100.0	99.1	100
Redundancy	7.9	7.9	8.1
CC(1/2)	0.998	0.999	0.447

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8	277	0.2M Sodium Chloride, 0.1M Imidazole pH8.0, 0.4M Sodium di-hydrogen Phosphate, 1.6M Di-potassium Hydrogen Phosphate