5RHL

PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z425387594

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	2018-09-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	53.730, 68.500, 56.950
Unit cell angles	90.00, 92.44, 90.00

Refinement procedure

Resolution	53.740 - 1.430
R-factor	0.1945
Rwork	0.193
R-free	0.22660
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6mh3
RMSD bond length	0.012
RMSD bond angle	1.853
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]	53.680	53.680	1.470
High resolution limit [Å]	1.430	6.400	1.430
Rmerge	0.074	0.028	0.713
Rmeas	0.089	0.034	0.949
Rpim	0.049	0.018	0.620
Total number of observations	215570	2827	10436
Number of reflections	75011
<I/σ(I)>	9.9	32.5	1.1
Completeness [%]	98.5	99.5	94.2
Redundancy	2.9	3.2	2
CC(1/2)	0.997	0.998	0.521

Crystallization Conditions

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