1O2S

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	2000-06-09
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	63.990, 62.200, 70.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.500 - 1.650
R-factor	0.185
Rwork	0.183
R-free	0.20100
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]	37.640	1.720
High resolution limit [Å]	1.650	1.650
Rmerge	0.074	0.297
Number of reflections	26914
<I/σ(I)>	11.7	1.2
Completeness [%]	78.2
Redundancy	2.24

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.1	298	sodium citrate soak at target pH (10.15). vapor diffusion at 298 K, pH 8.10