1GI6

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	2000-06-13
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	63.730, 63.400, 69.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.490
R-factor	0.186 *
Rwork	0.186
R-free	0.20900
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016 *
RMSD bond angle	3.500
Data reduction software	bioteX
Data scaling software	bioteX
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.780	1.560
High resolution limit [Å]	1.320	1.490
Rmerge	0.083	0.235
Total number of observations	72357 *
Number of reflections	36396
<I/σ(I)>	6.6
Completeness [%]	55.0	32.6
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.1	298	magnesium sulfate soak at target pH (8.66). vapor diffusion at 298 K, pH 8.10

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	HEPES	0.10 (M)	pH7.5 or 8.2
3	1	reservoir		0.30 (M)
4	1	reservoir	PEG5000 MME	22 (%(v/v))