6PI0

AgaD472N-Linear Blood group B type 2 trisaccharide complex structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-29
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5419
Spacegroup name	I 2 2 2
Unit cell lengths	90.949, 127.275, 152.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.830 - 2.090
R-factor	0.1696
Rwork	0.168
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4phu
RMSD bond length	0.006
RMSD bond angle	1.363
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.140
High resolution limit [Å]	2.090	2.100
Rmerge	0.056	0.093
Rpim	0.026	0.052
Number of reflections	51350	3768
<I/σ(I)>	24	10.8
Completeness [%]	98.7	95.8
Redundancy	4.3	3.4
CC(1/2)	0.996	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	0.1 M sodium acetate:acetic acid, 0.7-1.0 M ammonium tartrate dibasic