1O3I

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	2001-12-07
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	63.950, 61.970, 70.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.510
R-factor	0.19
Rwork	0.188
R-free	0.20200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	3.500
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]	47.260	1.580
High resolution limit [Å]	1.510	1.510
Rmerge	0.082	0.275
Number of reflections	33068
<I/σ(I)>	12.7	0.72
Completeness [%]	74.3
Redundancy	2.14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.1	298	sodium citrate soak at target pH (9.41). vapor diffusion at 298 K, pH 8.10