1GI9

A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2000-08-25
Detector	RIGAKU RAXIS IV
Spacegroup name	C 1 2 1
Unit cell lengths	82.140, 50.000, 67.150
Unit cell angles	90.00, 113.90, 90.00

Refinement procedure

Resolution	7.000 - 1.800
R-factor	0.196
Rwork	0.192
R-free	0.23800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	4.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.490	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.128
Number of reflections	22245
<I/σ(I)>	5.4
Completeness [%]	95.7	86.7
Redundancy	2.4	1.94

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	2-propanol PEG 4000, pH 6.5, vapor diffusion at 298 K, pH 6.50