1CAQ

X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	295
Detector technology	IMAGE PLATE
Collection date	1995-07
Detector	MAR scanner 300 mm plate
Spacegroup name	P 41 21 2
Unit cell lengths	69.000, 69.000, 77.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.800
Rwork	0.193
R-free	0.22500
Structure solution method	OTHER
RMSD bond length	0.010
RMSD bond angle	27.000 *
Data reduction software	XDS
Data scaling software	XDS
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.929
High resolution limit [Å]	1.800	1.803
Rmerge	0.062 *	0.290 *
Total number of observations	88271 *
Number of reflections	18177
Completeness [%]	97.5	98.9
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5		pH 6.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein-inhibitor complex	0.5-1 (mM)
2	1	drop	PEG8000	10-15 (%)
3	1	drop	ammonium sulfate	0.05 (M)
4	1	drop	Na cacodylate	0.05 (M)
5	1	reservoir	PEG8000	20-30 (%)
6	1	reservoir	ammonium sulfate	0.1 (M)
7	1	reservoir	Na-cacodylate	0.1 (M)