1KQR

Crystal Structure of the Rhesus Rotavirus VP4 Sialic Acid Binding Domain in Complex with 2-O-methyl-alpha-D-N-acetyl neuraminic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-02
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	48.027, 48.027, 130.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.400
R-factor	0.169 *
Rwork	0.169
R-free	0.18100
Structure solution method	SIR
RMSD bond length	0.015
RMSD bond angle	1.858 *
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.430
High resolution limit [Å]	1.400	1.400
Rmerge	0.050	0.251
Number of reflections	31002	1993 *
<I/σ(I)>	37.4	5.51
Completeness [%]	99.5	98.3
Redundancy	8.25	5.71

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7 *	303	ammonium sulfate, PEG 400, NaCl, NaPO4, Pipes, Tris, 2-O-methyl-alpha-D-N-acetyl neuraminic acid, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 303K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	17.6 (mg/ml)
10	1	reservoir	PEG400	2.3-2.5 (%)
11	1	reservoir	PIPES	100 (mM)	pH6.5
2	1	drop	sialoside	52 (mM)
3	1	drop	Tris-HCl	5.6 (mM)	pH8.0
4	1	drop	sodium phosphate	14 (mM)	pH7.0
5	1	drop		35 (mM)
6	1	drop	EDTA	0.3 (mM)
7	1	drop	sodium azide	0.02 (%)
8	1	drop	benzamidine	0.1 (mM)
9	1	reservoir	ammonium sulfate	1.60-1.75 (M)