4HMC

Crystal structure of cold-adapted chitinase from Moritella marina

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-19
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 31 1 2
Unit cell lengths	67.622, 67.622, 257.188
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.650 - 2.100
R-factor	0.19007
Rwork	0.188
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ian
RMSD bond length	0.018
RMSD bond angle	1.854
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.071	0.023	0.451
Number of reflections	38154
<I/σ(I)>	10.3
Completeness [%]	95.5	98.9	69.6
Redundancy	8.5	8.9	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	23% PEG 4000 w/v, 0.16M ammonium sulphate, 0.1M citrate buffer, pH 5.5., VAPOR DIFFUSION, HANGING DROP, temperature 277K