1C8M

REFINED CRYSTAL STRUCTURE OF HUMAN RHINOVIRUS 16 COMPLEXED WITH VP63843 (PLECONARIL), AN ANTI-PICORNAVIRAL DRUG CURRENTLY IN CLINICAL TRIALS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	1997-11-20
Detector	ADSC QUANTUM 4
Spacegroup name	P 2 21 21
Unit cell lengths	360.300, 343.330, 332.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.800
R-factor	0.243
Rwork	0.219
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aym
RMSD bond length	0.012
RMSD bond angle	1.700
Data reduction software	DENZO
Phasing software	SnB
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.000	2.650
High resolution limit [Å]	2.560	2.560
Rmerge	0.145	0.218
Number of reflections	968275
<I/σ(I)>	9.9	9.1
Completeness [%]	95.1	58.85
Redundancy	4.29	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG8000, HEPES BUFFER, SODIUM CHLORIDE, CALCIUM CHLORIDE, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG8000, HEPES BUFFER, SODIUM CHLORIDE, CALCIUM CHLORIDE, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K