1O3J

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	2002-01-11
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	63.960, 61.850, 70.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.400
R-factor	0.188
Rwork	0.188
R-free	0.19800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.019
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]	46.370	1.460
High resolution limit [Å]	1.400	1.400
Rmerge	0.046	0.264
Number of reflections	45079
<I/σ(I)>	21.1	0.64
Completeness [%]	81.2
Redundancy	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.1	298	sodium citrate soak at target pH (10.13). vapor diffusion at 298 K, pH 8.10