6ILZ

Crystal structure of PKCiota in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	87.870, 87.630, 105.181
Unit cell angles	90.00, 114.69, 90.00

Refinement procedure

Resolution	51.579 - 3.261
R-factor	0.3096
Rwork	0.306
R-free	0.34770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a8w
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.579	3.378
High resolution limit [Å]	3.261	3.261
Rmerge	0.080	0.194
Rmeas	0.113	0.274
Rpim	0.080	0.194
Number of reflections	22181	22181
<I/σ(I)>	9.71
Completeness [%]	97.2
Redundancy	2
CC(1/2)	0.947	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M BIS-TRIS 6.5, 28 % w/v Polyethylene glycol monomethyl ether 2000