5L7F

Crystal structure of MMP12 mutant K421A in complex with RXP470.1 conjugated with fluorophore Cy5,5 in space group P21.

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 1 21 1
Unit cell lengths	48.920, 70.370, 52.220
Unit cell angles	90.00, 104.61, 90.00

Refinement procedure

Resolution	47.340 - 1.800
R-factor	0.17656
Rwork	0.176
R-free	0.19464
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5czm
RMSD bond length	0.019
RMSD bond angle	1.800
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.340	1.840
High resolution limit [Å]	1.790	1.790
Rmerge	0.145	0.947
Number of reflections	63601
<I/σ(I)>	6.87	1.43
Completeness [%]	96.9	98.4
Redundancy	2.386860603	2.36172043
CC(1/2)	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	protein: MMP12-F171D-K241A 661 micro-M + 10 milli-M AHA, 10% DMSO, 0.5 milli-M fluorescent inhibitor (R47-CY5) precipitant: 20% PEG4K, 2% gamma valerolactone, 0.2 milli-M TRIS pH 9.5 40% CM26 ((12.5 % diethylene glycol + 12.5 % ethylene glycol + 12.5 % glycerol + 25 % 2,3-butanediol + 12.5 % DMSO), 25% MPEG 6K