7EIP

Crystal structure of ligand-free chondroitin ABC lyase I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-07
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	48.944, 94.239, 229.082
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.470 - 1.880
R-factor	0.1711
Rwork	0.169
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hn0
RMSD bond length	0.014
RMSD bond angle	1.798
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.135	0.871
Number of reflections	87389	4384
<I/σ(I)>	8.8	2
Completeness [%]	100.0	100
Redundancy	6.5	6.5
CC(1/2)	0.994	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	magnesium acetate, ammonium acetate, polyethylene glycol 3350, HEPES-Na