1GI8

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	1999-07-19
Detector	RIGAKU RAXIS IV
Spacegroup name	C 1 2 1
Unit cell lengths	82.200, 48.770, 67.020
Unit cell angles	90.00, 113.53, 90.00

Refinement procedure

Resolution	7.000 - 1.750
R-factor	0.2 *
Rwork	0.200
R-free	0.25400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	4.300
Data reduction software	bioteX
Data scaling software	bioteX
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.950	1.850
High resolution limit [Å]	1.430	1.700
Rmerge	0.079	0.327
Total number of observations	38325 *
Number of reflections	20030
<I/σ(I)>	6
Completeness [%]	44.0	31.9
Redundancy	1.90 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	298	2-propanol PEG 4000, pH 6.5, vapor diffusion at 298 K, pH 6.50

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))