6EOX

Crystal structure of MMP12 in complex with carboxylic inhibitor LP165.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979696
Spacegroup name	C 1 2 1
Unit cell lengths	51.160, 59.860, 53.940
Unit cell angles	90.00, 115.73, 90.00

Refinement procedure

Resolution	48.590 - 1.300
R-factor	0.145
Rwork	0.142
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h76
RMSD bond length	0.072
RMSD bond angle	1.649
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	1.380
High resolution limit [Å]	1.300	1.300
Number of reflections	28894
<I/σ(I)>	14.42	1.02
Completeness [%]	79.7	31.8
Redundancy	4.14	3.68
CC(1/2)	0.999	0.343

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Drop: 1 micro-L (hMMP-12 at 855 micro-M + 1 milli-M hydroxamic acid + 1 milli-M LP165) and 1 micro-L reservoir solution. Precipitant: 17% PEG 20K, 0.2M imidazole malate 250mM NaCl, pH 8.5. Cryoprotection: 40% MPEG 5K, 10% 1,2-propanediol, 10% AAB (sodium acetate, ADA, bicine: 90% basic/10% acid), pH 8.0