3AS0

Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with Sanguinarine

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	2009-02-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.999989
Spacegroup name	P 21 21 21
Unit cell lengths	66.690, 83.340, 102.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.956 - 2.000
R-factor	0.148
Rwork	0.145
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9a
RMSD bond length	0.024
RMSD bond angle	1.903
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.956		2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.085	0.032	0.407
Rmeas		0.034	0.435
Number of reflections	39344	456	2875
<I/σ(I)>	18.72	41.2	6
Completeness [%]	99.8	89.4	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5.5	293	26%(w/v) PEG 4000, 0.2M Ammonium Acetate, 0.1M Sodium Acetate, pH 5.5, hanging drop, temperature 293K