3S0N

Crystal Structure of Human Chymase with Benzimidazolone Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-11-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43
Unit cell lengths	73.830, 73.830, 48.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.630 - 1.950
Rwork	0.193
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pjp
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.101	0.046	0.479
Number of reflections	18933
<I/σ(I)>	8.7
Completeness [%]	98.3	95.2	95.4
Redundancy	3.5	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	295	26 - 33% PEG8000, 0.1 M Tris pH 8.0, 2 mM ZnSO4 , VAPOR DIFFUSION, temperature 295K