4IN9

Structure of karilysin MMP-like catalytic domain in complex with inhibitory tetrapeptide SWFP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9393
Spacegroup name	I 4
Unit cell lengths	86.050, 86.050, 49.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.870 - 1.550
R-factor	0.1465
Rwork	0.145
R-free	0.17100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2xs4
RMSD bond length	0.010
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.900	1.590
High resolution limit [Å]	1.550	1.550
Rmerge	0.081	0.749
Number of reflections	26344
<I/σ(I)>	18.4	2.1
Completeness [%]	99.9	98.7
Redundancy	7	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	Best crystals were obtained at 20 degrees from 1:1 microL drops with complex solution (8mg/mL in 5mM Tris HCl pH8, 5mM calcium chloride, 0.02% sodium azide) and 0.4M sodium/potassium tartrate as reservoir solution. Crystals were cryo-protected by immersion in cryo-solution (0.32M sodium/potassium tartrate, 25%[v/v] glycerol), VAPOR DIFFUSION, SITTING DROP, temperature 293K