1GHY

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	AREA DETECTOR
Collection date	1996
Detector	SIEMENS
Spacegroup name	C 1 2 1
Unit cell lengths	71.890, 72.220, 72.740
Unit cell angles	90.00, 100.97, 90.00

Refinement procedure

Resolution	7.000 - 1.850
R-factor	0.195 *
Rwork	0.195
R-free	0.22000
RMSD bond length	0.018
RMSD bond angle	3.700
Data reduction software	SADIE
Data scaling software	SADIE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.480	1.930
High resolution limit [Å]	1.800	1.850
Rmerge	0.075 *
Total number of observations	57645 *
Number of reflections	23058 *
<I/σ(I)>	10.1
Completeness [%]	67.3	40.6
Redundancy	2.50 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.2	298	PEG 4000, NaCl, pH 8.2, vapor diffusion, temperature 298K

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))