8FP1

PKCeta kinase domain in complex with compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-E
Synchrotron site	APS
Beamline	21-ID-E
Temperature [K]	87.15
Detector technology	PIXEL
Collection date	2016-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	52.340, 78.070, 93.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.000 - 1.850
R-factor	0.1996
Rwork	0.198
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.630	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.062
Rpim	0.026
Number of reflections	29645	1483
<I/σ(I)>	16.2
Completeness [%]	82.1
Redundancy	5.7
CC(1/2)	0.998	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	286.15	Well Ingredients: Precipitant: 21.0 %w/v (21.0 uL of stock 50.0 %w/v) PEG 3350 Salt: 0.7 M (4.375 uL of stock 8.0 M) lithium nitrate Buffer: 0.1 M (5.0 uL of stock 1.0 M) MES (pH 6.00) Organic (non-volatile): 7.0 % w/v (4.375 uL of stock 80.0 % w/v) Glycerol