3W6C

Crystal structure of catalytic domain of chitinase from Ralstonia sp. A-471 in complex with disaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-29
Detector	RAYONIX MX225HE
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	99.041, 99.041, 242.143
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.620 - 2.000
R-factor	0.1824
Rwork	0.180
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w6b
RMSD bond length	0.021
RMSD bond angle	1.937
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.137	0.085	0.290
Number of reflections	47386
<I/σ(I)>	9.6
Completeness [%]	97.6	97.9	92.4
Redundancy	9.3	16.3	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	8.3% (w/v) PEG 3350, 1.3% (v/v) isopropanol, 33.3mM CaCl2, 33.3mM HEPES (pH7.5), VAPOR DIFFUSION, HANGING DROP, temperature 293K