4HMD

Crystal structure of cold-adapted chitinase from Moritella marina with a reaction intermediate - oxazolinium ion (NGO)

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	67.091, 67.091, 258.033
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.170 - 2.260
R-factor	0.18872
Rwork	0.186
R-free	0.24809
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hmc
RMSD bond length	0.016
RMSD bond angle	1.756
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.400
High resolution limit [Å]	2.260	6.730	2.260
Rmerge	0.078	0.022	0.924
Number of reflections	31416
<I/σ(I)>	21.12	70.59	2.43
Completeness [%]	99.3	99.5	98

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