1O36

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	2001-06-28
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	63.700, 62.560, 69.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.700
R-factor	0.191
Rwork	0.188
R-free	0.21600
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	3.800
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]	37.580	1.780
High resolution limit [Å]	1.700	1.700
Rmerge	0.091	0.249
Number of reflections	21642
<I/σ(I)>	7.3	1.14
Completeness [%]	69.0
Redundancy	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.1	298	magnesium sulfate soak at target pH (7.03). vapor diffusion at 298 K, pH 8.10