1R80

Glycosyltransferase B in complex with 3-amino-acceptor analog inhibitor and uridine diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	1.15
Spacegroup name	C 2 2 21
Unit cell lengths	52.600, 150.500, 79.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 1.650
Rwork	0.209
R-free	0.22700 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS (1.1)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *
High resolution limit [Å]	1.650
Rmerge	0.036 *	0.095 *
Number of reflections	38315 *
Completeness [%]	99.9 *	100 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	18 *	Patenaude, S.I., (2002) Nat. Struct. Biol., 9, 685. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6-8 (mg/ml)
10	1	reservoir	ADA	50 (mM)	pH7.5
11	1	reservoir		10 (mM)
12	1	reservoir	ammonium sulfate	100 (mM)
13	1	reservoir	MPD	5 (%(v/v))
14	1	reservoir	glycerol	10 (%(v/v))
15	1	reservoir	PEG4000	8-10 (%(w/v))
2	1	drop	ADA	70 (mM)	pH7.5
3	1	drop	sodium acetate	50 (mM)	pH4.6
4	1	drop		40 (mM)
5	1	drop		5-8 (mM)
6	1	drop	MPD	2.5 (%(v/v))
7	1	drop	glycerol	5 (%(v/v))
8	1	drop	PEG4000	2 (%(w/v))
9	1	drop	3-chloro-Hg-2-methoxy-propylurea	0.3-0.5 (mM)