6NVB

Crystal structure of the inhibitor-free form of the serine protease kallikrein-4

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	2017-05-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	51.602, 65.723, 74.191
Unit cell angles	79.01, 72.91, 77.62

Refinement procedure

Resolution	35.800 - 1.636
Rwork	0.154
R-free	0.18030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k8y
Data reduction software	XDS (Nov 1, 2016)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.14.3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.800	1.695
High resolution limit [Å]	1.636	1.636
Rmerge	0.063	0.687
Rmeas	0.074	0.797
Rpim	0.037	0.404
Number of reflections	107669	10360
<I/σ(I)>	17.81	2.09
Completeness [%]	96.8	93.42
Redundancy	3.9	3.8
CC(1/2)	0.999	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	0.2M lithium sulfate, 0.1M sodium acetate, 22% PEG 8000 cryoprotectant = 1:1 glycerol : mother liquor