5RHW

PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z31222641

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	53.450, 68.610, 56.960
Unit cell angles	90.00, 92.58, 90.00

Refinement procedure

Resolution	56.900 - 1.620
R-factor	0.1684
Rwork	0.166
R-free	0.21040
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6mh3
RMSD bond length	0.010
RMSD bond angle	1.690
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.900	56.900	1.660
High resolution limit [Å]	1.620	7.240	1.620
Rmerge	0.068	0.018	0.891
Rmeas	0.081	0.022	1.115
Rpim	0.044	0.012	0.663
Total number of observations	165120	1960	10039
Number of reflections	52068
<I/σ(I)>	11	40	1.1
Completeness [%]	99.6	98.6	99.6
Redundancy	3.2	3.2	2.6
CC(1/2)	0.998	0.999	0.397

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298