1O3P

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	2000-04-11
Detector	RIGAKU RAXIS IV
Spacegroup name	C 1 2 1
Unit cell lengths	81.540, 50.170, 66.440
Unit cell angles	90.00, 113.49, 90.00

Refinement procedure

Resolution	7.000 - 1.810
R-factor	0.195
Rwork	0.191
R-free	0.24900
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	4.200
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]	41.660	1.890
High resolution limit [Å]	1.810	1.810
Rmerge	0.079	0.215
Number of reflections	15430
<I/σ(I)>	6.1
Completeness [%]	67.2
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	2-propanol, PEG 4000, pH 6.5, vapor diffusion at 298 K, pH 6.50