6HAA

Structure of a covalent complex of endo-Xyloglucanase from Cellvibrio japonicus after reacting with XXXG(2F)-beta-DNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97948
Spacegroup name	P 21 21 21
Unit cell lengths	56.058, 97.206, 156.677
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.250 - 1.700
R-factor	0.22023
Rwork	0.218
R-free	0.27134
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5OYC.PDB
RMSD bond length	0.020
RMSD bond angle	1.917
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.250	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	94971
<I/σ(I)>	12.3
Completeness [%]	100.0
Redundancy	8.1
CC(1/2)	0.998	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	ammonium sulphate, MES