1O2M

Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2001-01-09
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	63.730, 63.480, 69.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.690
R-factor	0.197
Rwork	0.195
R-free	0.22600
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	3.600
Data reduction software	bioteX (1.2)
Data scaling software	bioteX
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.870	1.750
High resolution limit [Å]	1.690	1.690
Rmerge	0.094	0.266
Number of reflections	21011
<I/σ(I)>	5.6	1.28
Completeness [%]	65.3
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	298	Katz, B.A., (2001) J.Mol.Biol., 307, 1451. *

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))