7JOE

Crystal structure of BbKI complexed with Human Kallikrein 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 61
Unit cell lengths	92.296, 92.296, 119.547
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.090 - 2.600
R-factor	0.1884
Rwork	0.186
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jod
RMSD bond length	0.015
RMSD bond angle	2.143
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Number of reflections	17558	715
<I/σ(I)>	37	1.35
Completeness [%]	98.6
Redundancy	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	25% PEG3350, 0.2M NaCl