5L7U

Crystal structure of BvGH123 with bound GalNAc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	55.345, 142.207, 145.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.000 - 2.100
R-factor	0.1943
Rwork	0.193
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l7r
RMSD bond length	0.014
RMSD bond angle	1.592
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.000	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.104	1.530
Number of reflections	68163
<I/σ(I)>	12	1.2
Completeness [%]	100.0	100
Redundancy	6.5	6.3
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M BisTRis pH 6.0-7.0 17 % PEG MME2k 10 mM GalNAc