3AS1

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

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	2009-04-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87933
Spacegroup name	P 21 21 21
Unit cell lengths	67.370, 83.610, 103.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.956 - 2.000
R-factor	0.1556
Rwork	0.153
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9a
RMSD bond length	0.025
RMSD bond angle	1.862
Data scaling software	XSCALE
Refinement software	REFMAC (5.6.0093)

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	0.135	0.054	0.516
Rmeas		0.058	0.556
Number of reflections	40228	467	2930
<I/σ(I)>	12.88	26.3	5
Completeness [%]	99.8	89.1	99.9

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