9N3H

Crystal structure of HBV capsid with compound 18

This is a non-PDB format compatible entry.

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	2019-06-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97949
Spacegroup name	H 3 2
Unit cell lengths	88.152, 88.152, 290.557
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.473 - 2.543
Rwork	0.261
R-free	0.29660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.483
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.473	2.660
High resolution limit [Å]	2.540	2.540
Rmerge	0.124	0.921
Rmeas	0.132	0.982
Rpim	0.044	0.336
Number of reflections	14719	1753
<I/σ(I)>	8.2	1.9
Completeness [%]	99.8	99.4
Redundancy	8.6	8.3
CC(1/2)	0.999	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	13-18% (v/v) MPD, 280-310 mM trisodium citrate, and 100 mM Hepes pH 7.5. Protein:reservoir ratio of 2:1