1C1O

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	1998-04-15
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 31 2 1
Unit cell lengths	54.910, 54.910, 109.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.500 - 1.400
R-factor	0.199
Rwork	0.199
R-free	0.23100
Structure solution method	DIFFERENCE FOURIER PLUS REFINEMENT
RMSD bond length	0.019
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]	36.400	1.460
High resolution limit [Å]	1.330	1.400
Rmerge	0.105	0.340
Number of reflections	28493
<I/σ(I)>	7	1.6
Completeness [%]	71.0	35.9
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	4.98		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 TRANSFERRED TO 0.25 M MES, 1.53 M MGSO4 . 7 H2O, PH 4.98 AND SOAKED FOR MANY DAYS DURING WHICH THE SOAKING SOLUTION WAS REPLACED TO REMOVE BOUND BENZAMIDINE.