5MS3

Kallikrein-related peptidase 8 calcium complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97469
Spacegroup name	P 21 21 21
Unit cell lengths	45.997, 51.741, 82.863
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.888 - 2.300
R-factor	0.2234
Rwork	0.221
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1npm
RMSD bond length	0.006
RMSD bond angle	0.721
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.860	82.860	2.380
High resolution limit [Å]	2.300	8.900	2.300
Rmerge	0.158	0.076	0.403
Number of reflections	9263
<I/σ(I)>	8.1
Completeness [%]	99.7	99.8	97.3
Redundancy	9.3	9.2	6.6
CC(1/2)	0.995	0.996	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	35% (v/v) tert-Butanol, 0.1 M tri-Na citrate/citric acid