8B2N

Potempin A (PotA) from Tannerella forsythia in complex with the catalytic domain of human MMP-12

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	2018-03-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	54.410, 63.000, 135.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.690 - 1.850
R-factor	0.19
Rwork	0.190
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jk3
RMSD bond length	0.009
RMSD bond angle	0.990
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]	67.700	1.960
High resolution limit [Å]	1.850	1.850
Rmerge	0.097	0.835
Rmeas	0.102	0.878
Number of reflections	40486	6285
<I/σ(I)>	14.3	3.8
Completeness [%]	99.9	99.3
Redundancy	10.5
CC(1/2)	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The PotA:MMP-12 complex at 8.5 mg/mL in 2.5 mM calcium chloride, 150 mM sodium chloride, 20 mM Tris-HCl pH 7.5 was crystallised from 30% (w/v) PEG 3,000, 200 mM sodium chloride, 100 mM Tris-HCl pH 7.0.