1GHX

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	2000-03-01
Detector	RIGAKU RAXIS IV
Spacegroup name	C 1 2 1
Unit cell lengths	72.300, 71.950, 72.960
Unit cell angles	90.00, 101.54, 90.00

Refinement procedure

Resolution	7.000 - 1.650
R-factor	0.207 *
Rwork	0.207
R-free	0.25500
RMSD bond length	0.018
RMSD bond angle	3.700
Data reduction software	bioteX
Data scaling software	bioteX
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.690
High resolution limit [Å]	1.320 *	1.570
Rmerge	0.067	0.364
Total number of observations	71823 *
Number of reflections	36570
<I/σ(I)>	7
Completeness [%]	42.0	27.3
Redundancy	2.00 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3	298	PEG 4000, NaCl (soak at pH 8.2), pH 7.3, 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))