5L79

Crystal structure of MMP12 in complex with RXP470.1 conjugated with fluorophore Cy5,5 in space group P21212.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978570
Spacegroup name	P 21 21 2
Unit cell lengths	70.900, 62.790, 37.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.010 - 2.070
R-factor	0.208
Rwork	0.206
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gql
RMSD bond length	0.003
RMSD bond angle	1.239
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	2.070	2.070
Rmerge	0.150	1.278
Number of reflections	19792
<I/σ(I)>	10.15	1.67
Completeness [%]	99.9	100
Redundancy	4.69	4.73

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	protein: hMMP12 689 micro-M + 10 milli-M hydroxamic acid in .2 M NaCl, .02 M TRIS pH 7.5, 3 milli-M CaCl2, 0.1 milli-M ZnCl2 + 1 milli-M RXP470.1-PEG-Cy5.5 precipitant: 20% PEG4K, 2% dioxane, 0.2 milli-M TRIS pH 9.5 cryoprotectant: 40% CM26 (12.5 % diethylene glycol + 12.5 % ethylene glycol + 12.5 % glycerol + 25 % 2,3-butanediol + 12.5 % DMSO), 25% MPEG 6K, 100 milii-M bistrisPhosphate/Na citrate pH 6.8