6SKD

Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3397892A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	58.030, 46.240, 80.440
Unit cell angles	90.00, 98.58, 90.00

Refinement procedure

Resolution	23.120 - 2.260
R-factor	0.227
Rwork	0.224
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lo6
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.120	2.320
High resolution limit [Å]	2.260	2.260
Rmerge	0.110	0.721
Rmeas	0.133	0.885
Rpim	0.074	0.506
Number of reflections	19365	1409
<I/σ(I)>	7.2	1.6
Completeness [%]	96.6	93.9
Redundancy	3	2.8
CC(1/2)	0.988	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.6	293	100mM Tris-HCl pH 8.6, PEG 4000 18-28%