6Z14

Structure of Bifidobacterium bifidum GH20 beta-N-beta-N-acetylhexosaminidase E553Q variant in complex with 4MU-6SGlcNAc-derived oxazoline

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	54.423, 124.884, 151.682
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.820 - 1.670
Rwork	0.160
R-free	0.20550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yxz
RMSD bond length	0.008
RMSD bond angle	1.440
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.820	1.700
High resolution limit [Å]	1.670	1.670
Rmerge	0.116	0.732
Number of reflections	120710	5952
<I/σ(I)>	7.4	1
Completeness [%]	100.0
Redundancy	7	6.9
CC(1/2)	0.996	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	21.6 MG/ML OF PURIFIED PROTEIN IN THE BUFFER OF TRIS 25 MM PH 8.0 AND NACL 200 MM IS MIXED WITH PEG 3350 21%, 0.1 M BIS-TRIS PROPANE PH 6.5 AND 0.2 M NANO3 AT 1:1