4JQG

Crystal structure of an inactive mutant of MMP-9 catalytic domain in complex with a fluorogenic synthetic peptidic substrate with a fluorine atom.

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	2013-03-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972981
Spacegroup name	P 21 21 21
Unit cell lengths	34.140, 57.480, 171.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.524 - 1.849
R-factor	0.1956
Rwork	0.193
R-free	0.24240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jij
RMSD bond length	0.007
RMSD bond angle	1.115
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.960
High resolution limit [Å]	1.849	5.510	1.850
Rmerge	0.343	0.127	1.045
Number of reflections	29657
<I/σ(I)>	5.29	9.45	2.23
Completeness [%]	99.3	99.8	98.4
Redundancy	8.46	8.13	8.35

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	Protein: hMMP9 E402A at 420 microM + AHA 120mM 0.12 M acetohydroxamic acid and 0.5 microL IT34-F at 10 milli-M. Reservoir: 10% PEG 20K, 0.1 M MMT (L-malic acid, MES, Tris) 75% acid/25% basic, 0.5 M NaCl, 0.02 SrCl2, 10% glycerol. Cryoprotectant: 10% Di-ethylene glycol, 5% glycerol, 10% propanediol, 5% dioxane, .8 M Li formate, 9% PEG 10,000 0.1M (MMT 75/25), pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K