2HVX

Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase by Using Structure-Based Drug Design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	295
Detector technology	IMAGE PLATE
Collection date	2002-04-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 43
Unit cell lengths	73.940, 73.940, 49.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.600
R-factor	0.245
Rwork	0.229
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.563
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.103	0.352
Number of reflections	8431
<I/σ(I)>	13.4	3.8
Completeness [%]	100.0	99.9
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	30% PEG4000, 0.2 Na Acetate, 0.1 bistris propane, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K