4TOQ

Crystal structure of class III chitinase from pomegranate provides the insight into its metal storage capacity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.462, 79.969, 97.532
Unit cell angles	90.00, 102.97, 90.00

Refinement procedure

Resolution	30.595 - 1.600
R-factor	0.1566
Rwork	0.155
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.146
Data reduction software	HKL
Data scaling software	HKL
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.072	0.049	0.412
Total number of observations	558123
Number of reflections	111603
<I/σ(I)>	12.1
Completeness [%]	96.5	99.4	93.4
Redundancy	5	5.2	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	PEG3350, Tris-HCl, magnesium chloride