6ESM

Crystal structure of MMP9 in complex with inhibitor BE4.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.738001
Spacegroup name	P 32 2 1
Unit cell lengths	39.690, 39.690, 163.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.690 - 1.104
R-factor	0.1566
Rwork	0.156
R-free	0.17220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i12
RMSD bond length	0.004
RMSD bond angle	0.802
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.550	1.170
High resolution limit [Å]	1.100	1.100
Rmeas		1.250
Rpim	0.155
Number of reflections	114471	172046
<I/σ(I)>	9.35	1.4
Completeness [%]	98.0	87.5
Redundancy	10.4	10.4
CC(1/2)	0.998	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Protein: human MMP9 E402Q 300 micro-M Precipitant: 31.5% MPEG 5K; .14 M imidazole piperidine; pH 8.5 Cryoprotectant: 40% CM2 (25% di-ethylene glycol + 25% glycerol + 25% 1,2-propanediol), 10% PEG 10K, 200 milli-M NaCl, 100milli-M PCTP 50/50