3C9J

The Crystal structure of Transmembrane domain of M2 protein and Amantadine complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-12-08
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	60.397, 57.833, 38.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 3.500
R-factor	0.29322
Rwork	0.291
R-free	0.31668
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Polyala single alpha helix of length 23 residues
RMSD bond length	0.029
RMSD bond angle	2.165
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	3.610
High resolution limit [Å]	3.500	3.500
Rmerge	0.105	0.362
Number of reflections	1848
<I/σ(I)>	12.3	3.1
Completeness [%]	92.4	100
Redundancy	4.2	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	298	Sample solution: 0.8mM protein, 0.6mM Amantadine, 32mM n-octyl-beta-D-glucopyranoside and 5% w/v Xylitol. Reservoir solution:50mM Tris-Hcl, 500mM MgCl2, 30mM NiCl2, 22% PEG 350 MME, pH 5.3, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K