6QH9

Crystal Structure of Human Kallikrein 6 in complex with GSK3239861A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92
Spacegroup name	P 1 21 1
Unit cell lengths	58.590, 46.320, 91.930
Unit cell angles	90.00, 94.06, 90.00

Refinement procedure

Resolution	45.850 - 2.270
R-factor	0.207
Rwork	0.204
R-free	0.24800
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	Aimless (0.2.12)
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.320	2.330
High resolution limit [Å]	2.270	2.270
Rmerge	0.107	0.934
Rmeas	0.129
Rpim	0.071	0.669
Number of reflections	22044	2105
<I/σ(I)>	9.3	1.8
Completeness [%]	95.4	91.32
Redundancy	3.2	2.8
CC(1/2)	0.987	0.530

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%