8GIH

Structure of Hepatitis B Virus Capsid Y132A mutant in complex with Compound 24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-01
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	151.780, 87.570, 103.260
Unit cell angles	90.00, 103.48, 90.00

Refinement procedure

Resolution	36.900 - 2.650
R-factor	0.208
Rwork	0.205
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e0i
RMSD bond length	0.005
RMSD bond angle	0.960
Data reduction software	XDS (20151015)
Data scaling software	XSCALE (20151231)
Phasing software	PHASER
Refinement software	PHENIX (DEV_2463)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.097	0.031	0.539
Rmeas	0.115	0.038	0.640
Number of reflections	38129	420	2796
<I/σ(I)>	10.24		2.32
Completeness [%]	99.3		99.8
Redundancy	3.4		3.4
CC(1/2)	0.997	0.999	0.876

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% isopropanol, 9.45% PEG 3350, 9% MPD