1GI7

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	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	277
Detector technology	IMAGE PLATE
Collection date	2000-06-25
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	82.350, 49.790, 66.120
Unit cell angles	90.00, 113.23, 90.00

Refinement procedure

Resolution	7.500 - 1.790
R-factor	0.185 *
Rwork	0.185
R-free	0.22000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	4.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.950	1.870
High resolution limit [Å]	1.790	1.790
Rmerge	0.098
Total number of observations	35745 *
Number of reflections	21259
<I/σ(I)>	7.6
Completeness [%]	90.2	40.1
Redundancy	1.7

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))