5GMZ

Hepatitis B virus core protein Y132A mutant in complex with 4-methyl heteroaryldihydropyrimidine

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	2016-03-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 1
Unit cell lengths	66.017, 67.215, 87.669
Unit cell angles	68.10, 68.43, 83.07

Refinement procedure

Resolution	33.308 - 1.700
R-factor	0.1742
Rwork	0.174
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bmg
RMSD bond length	0.011
RMSD bond angle	0.964
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]	1.700	4.610	1.700
Rmerge	0.047	0.022	1.001
Rmeas	0.055	0.025	1.157
Rpim	0.027	0.012	0.576
Total number of observations	565211
Number of reflections	137833
<I/σ(I)>	10.9
Completeness [%]	96.4	97	95.2
Redundancy	4.1	4.2	4
CC(1/2)		0.999	0.646

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