5H8X

Crystal structure of the complex MMP-8/BF471 (catechol inhibitor)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-06
Detector	PSI PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	32.910, 68.460, 68.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.666 - 1.300
R-factor	0.1962
Rwork	0.195
R-free	0.21720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dpe
RMSD bond length	0.007
RMSD bond angle	1.231
Data reduction software	iMOSFLM
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.670	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.084	0.572
Number of reflections	38061
<I/σ(I)>	7.8	2
Completeness [%]	98.1	97.6
Redundancy	3.6	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	10 % PEG 6000, 0.2M MES/NAOH, 1M NA REMARK 280 PHOSPHATE, PH 6.0