8FP3

PKCeta kinase domain in complex with compound 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	87.15
Detector technology	PIXEL
Collection date	2017-04-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	52.239, 77.736, 95.542
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.300
Rwork	0.198
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.740	2.330
High resolution limit [Å]	2.290	2.290
Rmerge	0.103
Rpim	0.044
Number of reflections	18820	2565
<I/σ(I)>	12.6
Completeness [%]	98.2	99.2
Redundancy	6.4	6.8
CC(1/2)	0.997	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	286.15	Well Ingredients: Precipitant: 21.0 %w/v (10.5 uL of stock 50.0 %w/v) PEG 3350 Salt: 0.7 M (2.1875 uL of stock 8.0 M) lithium nitrate Buffer: 0.1 M (2.5 uL of stock 1.0 M) MES (pH 6.00) Organic (non-volatile): 7.0 % w/v (2.1875 uL of stock 80.0 % w/v) Glycerol [Protien] = 12 mg/ml