4K69

Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-05
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54180
Spacegroup name	P 43
Unit cell lengths	74.365, 74.365, 49.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.257 - 1.500
R-factor	0.1984
Rwork	0.197
R-free	0.22310
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.108
Data reduction software	d*TREK (9.6L)
Data scaling software	d*TREK
Phasing software	CNX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.360	74.360	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.060	0.043	0.239
Total number of observations		16439	9358
Number of reflections	43154
<I/σ(I)>	11.5	33.7	2.7
Completeness [%]	99.4	98.2	98.1
Redundancy	2.87	3.62	2.21

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	298	26-33% PEG8000, 0.1 M Tris, pH 8.0, 2 mM zinc sulfate, VAPOR DIFFUSION, temperature 298K