8B2Q

Matrix-metallopeptidase inhibitor Potempin A (PotA) from Tannerella forsythia in complex with T. forsythia karilysin.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	38.240, 62.940, 108.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.070 - 1.350
R-factor	0.1545
Rwork	0.154
R-free	0.17110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4in9
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.900	1.420
High resolution limit [Å]	1.350	1.350
Rmerge	0.060	0.767
Rmeas	0.063	0.800
Number of reflections	57705	7901
<I/σ(I)>	20.8	3.5
Completeness [%]	98.6	97.2
Redundancy	12.4	12.1
CC(1/2)	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The PotA:karilysin complex at 15 mg/mL in 50 mM sodium chloride, 5 mM calcium chloride, 0.02% sodium azide, 5 mM Tris-HCl pH 8.0 was crystallised from 25% (w/v) PEG 6,000, 100 mM MES, pH 6.0.