8B2M

Matrix-metallopeptidase inhibitor Potempin A (PotA) from Tannerella forsythia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 31 2 1
Unit cell lengths	76.210, 76.210, 30.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.900 - 1.700
R-factor	0.179
Rwork	0.177
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	XXXX
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.900	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.114	1.379
Rmeas	0.117	1.423
Number of reflections	11454	1771
<I/σ(I)>	17.1	2.6
Completeness [%]	100.0	99.9
Redundancy	18.9	16.4
CC(1/2)	1.000	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Isolated PotA at 1.8 mg/mL in 50 mM sodium chloride, 5 mM Tris-HCl pH 8.0 was crystallised with 20% (w/v) polyethylene glycol (PEG) 2,000, 10 microM nickel chloride, 100 mM Tris-HCl pH 8.5 as reservoir solution