2USN

CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-141803

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1996-04-29
Detector	SIEMENS
Spacegroup name	H 3 2
Unit cell lengths	70.890, 70.890, 189.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.200
R-factor	0.172
Rwork	0.172
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PROTEIN COMPONENT OF STROMELYSIN-1 MODEL WITH OTHER INHIBITOR (1USN)
RMSD bond length	0.015
RMSD bond angle	0.032
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	X-PLOR
Refinement software	PROFFT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.330
High resolution limit [Å]	2.200	2.200
Rmerge	0.086 *	0.192 *
Total number of observations	38781 *
Number of reflections	8566
<I/σ(I)>	8	4.3
Completeness [%]	88.0	77
Redundancy	4.52

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7		inhibitor solution : protein = 1:10 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	inhibitor	10 (mM)
2	1	drop	DMSO	100 (%)	in inhibitor solution
3	1	drop	protein	13 (mg/ml)
4	1	reservoir	PEG6000	22.5 (%)