3AS3

Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant 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	2009-04-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	66.870, 83.570, 102.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.570 - 2.400
R-factor	0.1582
Rwork	0.154
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9a
RMSD bond length	0.019
RMSD bond angle	1.748
Data scaling software	XSCALE
Refinement software	REFMAC (5.6.0093)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.575		2.500
High resolution limit [Å]	2.400	50.000	2.400
Rmerge	0.114		0.475
Rmeas			0.548
Number of reflections	23105		2611
<I/σ(I)>	13.16		6.1
Completeness [%]	99.7		99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5.5	293	26%(w/v) PEG4000, 0.2M Ammonium Acetate, 0.1M Sodium Acetate, pH 5.5, hanging drop, temperature 293K