1C1N

RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1997-12-10
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 31 2 1
Unit cell lengths	54.830, 54.830, 109.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.500 - 1.400
R-factor	0.186
Rwork	0.186
R-free	0.21400
Structure solution method	DIFFERENCE FOURIER PLUS REFINEMENT
RMSD bond length	0.017
RMSD bond angle	3.700
Data reduction software	bioteX ((MSC))
Data scaling software	bioteX
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.840	1.460
High resolution limit [Å]	1.330	1.400
Rmerge	0.089	0.264
Number of reflections	34513
<I/σ(I)>	10.1	3
Completeness [%]	80.0	42
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	5.11		TRYPSIN-BENZAMIDINE, P3(1) 2 1 WERE GROWN BY VAPOR DIFFUSION, AS DESCRIBED FOR P2(1) 2(1) 2(1) (LARGE CELL) (MANGEL, ET AL., BIOCHEMISTRY 29, 8351-8357, 1990) THE CRYSTAL WAS SOAKED FOR 10 DAYS IN A CHLORIDE-FREE SOLUTION OF 1.02 M MGSO4 . 7 H2O,1.62 M ZNSO4 . 7 H2O, 0.50 M ZINC ACETATE DIHYDRATE, PH 5.11. THE SOAKING SOLUTION WAS PERIODICALLY REPLACED.