1I76

COMPLEX OF 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID (D-TIC DERIVATIVE) WITH T CATALITIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-07-21
Detector	MAR scanner 345 mm plate
Spacegroup name	P 21 21 21
Unit cell lengths	32.990, 68.684, 70.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.200
R-factor	0.1317
Rwork	0.129
R-free	0.17100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jap
RMSD bond length	0.010
RMSD bond angle	0.029
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.090	0.177
Total number of observations	411807 *
Number of reflections	50709
<I/σ(I)>	19.6	5
Completeness [%]	99.3	95.3
Redundancy	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	18 *	2 micro litte of protein solution, 1 miro litter of inhibitor solution, and 5 micro litter of PEG solution *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	drop		5 (mM)
3	1	drop		100 (mM)
4	1	drop		0.5 (mM)
5	1	drop	MES-NaOH	3 (mM)
6	1	drop	inhibitor	20 (mM)	in 0.2 M MES-NaOH, 0.02 % NaN3, pH 6.0
7	1	drop	PEG6000	10 (%(v/v))	0.2 M MES-NaOH, 0.2 M MES-NaOH, 0.02 % NaN3, pH 6.0
8	1	reservoir	sodium phosphate	2.0 (M)
9	1	reservoir		0.02 (%)