7K5M

CRYSTAL STRUCTURE OF HBV CAPSID Y132A MUTANT IN COMPLEX WITH N-(3-chloro-4-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide AT 2.65A RESOLUTION

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	CCD
Collection date	2015-01-22
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	151.580, 87.960, 106.710
Unit cell angles	90.00, 103.53, 90.00

Refinement procedure

Resolution	48.035 - 2.650
R-factor	0.2442
Rwork	0.242
R-free	0.27570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal model
RMSD bond length	0.003
RMSD bond angle	0.683
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev-1932)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.035	48.035
High resolution limit [Å]	2.650	2.650
Rmerge	0.075	0.489
Rmeas	0.091	0.024
Total number of observations	108596
Number of reflections	37097	421
<I/σ(I)>	10.37	2.1
Completeness [%]	93.2	95.1
Redundancy	2.93	2.87
CC(1/2)	0.998	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M ammonium citrate/citric acid pH 6.5, 9% isopropanol, 10% PEG 3350, 10% MPD