3AS2

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

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	66.290, 84.050, 102.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.685 - 1.800
R-factor	0.1493
Rwork	0.147
R-free	0.19340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9a
RMSD bond length	0.026
RMSD bond angle	2.110
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.685		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.063	0.023	0.403
Rmeas	0.073	0.027	0.462
Number of reflections	53535	665	3921
<I/σ(I)>	16.14	39.7	3.9
Completeness [%]	99.7	95.5	99.7

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