5WRE

Hepatitis B virus core protein Y132A mutant in complex with heteroaryldihydropyrimidine (HAP_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	2015-12-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1
Unit cell lengths	65.241, 66.930, 87.071
Unit cell angles	68.28, 69.02, 83.62

Refinement procedure

Resolution	33.204 - 1.946
R-factor	0.2076
Rwork	0.207
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bmg
RMSD bond length	0.009
RMSD bond angle	0.944
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	1.980
High resolution limit [Å]	1.946	5.290	1.950
Rmerge	0.100	0.048	0.762
Number of reflections	90050
<I/σ(I)>	8
Completeness [%]	97.1	98.9	95.8
Redundancy	4.1	4.2	3.8
CC(1/2)		0.997	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	100 mM citrate, 21%(vol/vol) isopropanol, 1%(W/V) PEG 10000