3HBH

Class IV chitinase structure from Picea abies at 2.25A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	P 21 21 2
Unit cell lengths	67.584, 66.415, 36.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.610 - 2.250
R-factor	0.15713
Rwork	0.154
R-free	0.22482
Structure solution method	REFMAC 5.2.0019 rigidbody refinement
Starting model (for MR)	Structure of Picea abies chitinase (PDB entry 3HBD)
RMSD bond length	0.021
RMSD bond angle	1.642
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.2.0019 rigidbody refinement)
Refinement software	REFMAC (5.2.0019 rigidbody refinement)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.105	0.225
Number of reflections	8202
Completeness [%]	99.1	92.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	296	20% w/v polyethylene glycol 3000, 0.1M citrate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K