4K5Z

Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-2,3-dihydro-1H-isoindol-1-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-15
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54180
Spacegroup name	P 43
Unit cell lengths	74.609, 74.609, 49.897
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.609 - 1.800
R-factor	0.2254
Rwork	0.223
R-free	0.26270
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.141
Data reduction software	d*TREK (9.5L)
Data scaling software	d*TREK
Phasing software	CNX
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.610	74.610	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.079	0.037	0.280
Total number of observations		13166	6752
Number of reflections	25581
<I/σ(I)>	12.1	40.3	2.4
Completeness [%]	99.9	99.1	100
Redundancy	3.43	4.88	2.64

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