4G93

CRYSTAL STRUCTURE OF THE HUMAN HEPATITIS B VIRUS T = 4 CAPSID, ADYW STRAIN, in COMPLEX WITH THE PHENYLPROPENAMIDE ASSEMBLY ACCELERATOR AT-130

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]	70
Detector technology	CCD
Collection date	2009-08-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	C 1 2 1
Unit cell lengths	527.379, 362.754, 538.226
Unit cell angles	90.00, 105.13, 90.00

Refinement procedure

Resolution	40.000 - 4.200
R-factor	0.3787
Rwork	0.379
R-free	0.38260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.996
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	25.000	4.270
High resolution limit [Å]	3.886	11.080	4.200
Rmerge	0.144	0.064
Number of reflections	443831
<I/σ(I)>	10.9
Completeness [%]	61.1	92.3	35.8
Redundancy	2.5	2.4	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	298	5% PEG 5000, 5% PEG 8000, 9% 2,3-butanediol, 300mM KCl, 150mM NaCl, 100mM Tris-HCl, pH 9.0, vapor diffusion, sitting drop, temperature 298K