1C1Q

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	1999-06-26
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 31 2 1
Unit cell lengths	54.820, 54.820, 109.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.500 - 1.370
R-factor	0.174
Rwork	0.174
R-free	0.19300
Structure solution method	DIFFERENCE FOURIER PLUS REFINEMENT
RMSD bond length	0.018
RMSD bond angle	3.800
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]	43.610	1.430
High resolution limit [Å]	1.320	1.370
Rmerge	0.068	0.268
Number of reflections	34963
<I/σ(I)>	10.8	1.8
Completeness [%]	82.7	35.5
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8.21		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 IN A SOLUTION OF 0.10 M TRIS, 2.02 M MGSO4 . 7 H2O, PH 8.21, 2.0 % DMSO, SATURATED IN HEMI-BABIM OVER A PERIOD OF SEVERAL DAYS WITH SEVERAL REPLACEMENTS OF THE SOAKING SOLUTION.