3ARZ

Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9840
Spacegroup name	P 1 21 1
Unit cell lengths	59.990, 85.210, 63.140
Unit cell angles	90.00, 112.87, 90.00

Refinement procedure

Resolution	19.936 - 1.820
R-factor	0.1499
Rwork	0.148
R-free	0.19130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9a
RMSD bond length	0.027
RMSD bond angle	2.109
Data scaling software	XSCALE
Refinement software	REFMAC (5.6.0093)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.936		1.870
High resolution limit [Å]	1.820	8.140	1.820
Rmerge	0.061	0.025	0.455
Rmeas		0.030	0.550
Number of reflections	51274	502	3875
<I/σ(I)>	13.25	28.7	3.7
Completeness [%]	97.5	79.6	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	8.5	293	1.1M Ammonium Sulfate, 0.1M Tris, pH 8.5, hanging drop, temperature 293K