3ARP

Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with DEQUALINIUM

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)	0.97941
Spacegroup name	P 1 21 1
Unit cell lengths	65.240, 50.970, 93.310
Unit cell angles	90.00, 99.53, 90.00

Refinement procedure

Resolution	19.976 - 1.550
R-factor	0.1483
Rwork	0.146
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9a
RMSD bond length	0.029
RMSD bond angle	2.391
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.976		1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.043	0.019	0.322
Rmeas		0.022	0.394
Number of reflections	85182	1003	5694
<I/σ(I)>	18.46	47.5	3
Completeness [%]	96.7	94.6	87

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5.6	293	16%(W/V) PEG 4000, 21%v/v propanol, 0.1M Na-Acetate, pH 5.6, hanging drop, temperature 293K