3DNG

Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.873
Spacegroup name	P 1 21 1
Unit cell lengths	42.344, 69.384, 52.707
Unit cell angles	90.00, 92.35, 90.00

Refinement procedure

Resolution	10.000 - 2.000
Rwork	0.220
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i76
RMSD bond length	0.006
RMSD bond angle	1.290
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	25.000
High resolution limit [Å]	2.000
Rmerge	0.124
Number of reflections	20603
<I/σ(I)>	3.6
Completeness [%]	99.6
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	Hanging droplets were made by mixing 1.5-3.0ml of protein/inhibitor solution with 5ml of PEG solution (10% PEG6000, 0.2M Mes-NaOH, 0.02% NaN3, pH6.0). Droplets were concentrated against a reservoir buffer containing 1.0-2.0M sodium phosphate, 0.02% NaN3, pH6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K