3W6D

Crystal structure of catalytic domain of chitinase from Ralstonia sp. A-471 (E141Q) in complex with tetrasaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-21
Detector	ADSC QUANTUM 270
Wavelength(s)	1.1
Spacegroup name	P 61 2 2
Unit cell lengths	99.369, 99.369, 242.795
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.340 - 2.150
R-factor	0.184
Rwork	0.182
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w6b
RMSD bond length	0.007
RMSD bond angle	0.980
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.078	0.046	0.358
Number of reflections	39480
<I/σ(I)>	18.7
Completeness [%]	99.9	99.4	100
Redundancy	17.3	17.2	18.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	11.1% (w/v) PEG 3350, 1.8% (v/v) isopropanol, 44.4mM CaCl2, 44.4mM HEPES (pH7.5), VAPOR DIFFUSION, HANGING DROP, temperature 293K