8GBU

Hepatitis B capsid Y132A mutant with compound AB-506

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978950
Spacegroup name	C 1 2 1
Unit cell lengths	151.936, 87.879, 100.827
Unit cell angles	90.00, 104.12, 90.00

Refinement procedure

Resolution	97.780 - 2.500
R-factor	0.235
Rwork	0.233
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.497
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.780	11.180	2.560
High resolution limit [Å]	2.500	7.910	2.500
Rmerge	0.062	0.029	0.263
Rmeas	0.072	0.034	0.306
Number of reflections	44273	905	3226
<I/σ(I)>	12.78
Completeness [%]	99.0
Redundancy	3.77
CC(1/2)	0.998	0.999	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	100 mM ammonium citrate/citric acid pH 6.5, 9%(vol/vol) isopropanol, 10%(wt/vol) PEG 3350, 10% (vol/vol) 2-Methyl-2,4-pentanediol, 0.6:0.3ul at a 2:1 volume ratio at 16C.