5T2P

Hepatitis B virus core protein Y132A mutant in complex with sulfamoylbenzamide (SBA_R01)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 1
Unit cell lengths	63.927, 68.048, 85.703
Unit cell angles	68.49, 69.99, 83.49

Refinement procedure

Resolution	39.043 - 1.693
R-factor	0.1802
Rwork	0.179
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bmg
RMSD bond length	0.010
RMSD bond angle	0.952
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.690	4.610	1.700
Rmerge	0.087	0.041	1.219
Number of reflections	134045
<I/σ(I)>	10.5
Completeness [%]	95.9	97.7	90.7
Redundancy	4	4.1	3.4
CC(1/2)		0.996	0.498

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	100 MM CITRATE, 21%(V/V) ISOPROPANOL, 1% (W/V) PEG 10000, PH 5.6