7S76

HBV CAPSID Y132A WITH COMPOUND 10b AT 2.5A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	93
Detector technology	PIXEL
Collection date	2018-08-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976251
Spacegroup name	C 1 2 1
Unit cell lengths	152.239, 88.306, 103.712
Unit cell angles	90.00, 103.89, 90.00

Refinement procedure

Resolution	47.260 - 2.500
R-factor	0.271
Rwork	0.270
R-free	0.29750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e0i
RMSD bond length	0.006
RMSD bond angle	1.661
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.650
High resolution limit [Å]	2.500	2.500
Number of reflections	46072	7351
<I/σ(I)>	5.4	1.06
Completeness [%]	99.4	98.9
Redundancy	3.33
CC(1/2)	0.990	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	10% PEG 3350, 10 to 14% (+/-)-2-methyl-2,4-pentanediol (MPD), 8 to 10% isopropanol, and 100 mM ammonium citrate/citric acid