6SHH

Human kallikrein 7 with aromatic coumarinic ester compound 1 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)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	60.630, 116.410, 290.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.030 - 2.000
R-factor	0.19
Rwork	0.189
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qxi
RMSD bond length	0.012
RMSD bond angle	1.270
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]	48.490	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.330	4.121
Rmeas	0.370	4.638
Rpim	0.166
Number of reflections	138723	5745
<I/σ(I)>	5.8	0.5
Completeness [%]	99.2	84.1
Redundancy	9.4	8.5
CC(1/2)	0.993	0.229

Crystallization Conditions

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