3TT4

Human MMP8 in complex with L-glutamate motif inhibitor

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	CCD
Collection date	2011-06-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97242
Spacegroup name	P 21 21 21
Unit cell lengths	32.719, 69.369, 70.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.690 - 1.880
R-factor	0.19409
Rwork	0.191
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oy2
RMSD bond length	0.022
RMSD bond angle	2.012
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.000	70.310	2.010
High resolution limit [Å]	1.880	5.290	1.880
Rmerge	0.247	0.091	1.026
Number of reflections	13397
<I/σ(I)>	8.9	26.01	2.08
Completeness [%]	98.1	92.1	99.6
Redundancy	5.26	4.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	MMP-8 at 400 micro-M co-crystallization with peptidic inhibitor with reservoir solution 17.5% PEG 20K, 0.1 M MES, 0.125 M NACL. VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K. Inhibitor exchange: 24hr soak in 25% PEG 4K instead of 17.5% PEG20K with 100 micro-M E1S inhibitor in 6 micro-L volume cryoprotectant is 12% PEG10K, 13.75% MPEG2K, 5% di-ethylene glycol, 10% 1,2-propanediol, 10% glycerol, 0.025 M MES PH 5.5, 30 sec cryoprotectant soak