8KHU

Hepatitis B virus core protein Y132A mutant in complex with THPP derivatives 48

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97791
Spacegroup name	P 1
Unit cell lengths	66.207, 65.983, 86.412
Unit cell angles	68.62, 68.42, 83.33

Refinement procedure

Resolution	43.040 - 2.000
R-factor	0.18
Rwork	0.179
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.494
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge		0.063	0.689
Rmeas		0.073	0.814
Rpim		0.037	0.427
Number of reflections	81798	4149	4005
<I/σ(I)>	7.1
Completeness [%]	96.6	98.1	94.4
Redundancy	3.6	3.7	3.4
CC(1/2)	0.500	0.995	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM citrate, 21%(vol/vol) isopropanol, 1%(W/V) PEG 10000