7AQ1

Crystal structure of human mature meprin beta in complex with the specific inhibitor MWT-S-270

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	93
Detector technology	CCD
Collection date	2017-05-23
Detector	RIGAKU SATURN 944+
Wavelength(s)	1,5418
Spacegroup name	C 1 2 1
Unit cell lengths	162.250, 72.440, 135.470
Unit cell angles	90.00, 118.43, 90.00

Refinement procedure

Resolution	44.969 - 2.413
R-factor	0.2004
Rwork	0.199
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gwn
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (v1.14-3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.969	44.969	2.480
High resolution limit [Å]	2.410	10.790	2.410
Rmerge	0.119	0.039	1.019
Rmeas	0.131	0.044	1.129
Total number of observations	584209
Number of reflections	103582	1136	7341
<I/σ(I)>	11.48	40.68	1.79
Completeness [%]	99.1	96.5	95.5
Redundancy	5.64	5.293	5.318
CC(1/2)	0.997	0.997	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	286	Protein was mixed with inhibitor in a molar ratio of 1 to 1.2 to a final protein concentration of 8 mg/mL in 30 mM Tris, 100 mM sodium chloride, pH 7.6. 200 nL protein/inhibitor was mixed with 200 nL praezipitation buffer and equilibrated against 55 micro Liter of praezipitation buffer, containing 25 percent (w/v) PEG 4000 and 30 percent (v/v) ethylene glycol.