6QHB

Crystal Structure of Human Kallikrein 6 in complex with GSK578724A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	57.840, 45.950, 90.730
Unit cell angles	90.00, 93.54, 90.00

Refinement procedure

Resolution	26.940 - 1.840
R-factor	0.185
Rwork	0.183
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lo6
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.950	1.890
High resolution limit [Å]	1.840	1.840
Rmerge	0.063	0.493
Rmeas	0.076	0.638
Rpim	0.042	0.399
Number of reflections	40448	6129
<I/σ(I)>	12.4
Completeness [%]	97.2	93.5
Redundancy	3.1	2.2
CC(1/2)	0.997	0.599

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%