6SHI

Human kallikrein 7 with aromatic coumarinic ester compound 2 covalently bound to H57

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.920172
Spacegroup name	P 21 21 21
Unit cell lengths	60.640, 116.964, 291.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.600 - 1.850
R-factor	0.176
Rwork	0.176
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qxi
RMSD bond length	0.013
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.080	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.146	1.823
Rmeas	0.169	2.119
Number of reflections	177629	8592
<I/σ(I)>	9.5	1.1
Completeness [%]	99.8	98.7
Redundancy	7.4	7.3
CC(1/2)	0.997	0.423

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	2.9 M ammonium sulphate, 0.1 M HEPES, pH 8.5, 0.5- 2 % PEG 3350