5RHH

PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1515654336

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	53.710, 68.815, 57.266
Unit cell angles	90.00, 92.30, 90.00

Refinement procedure

Resolution	57.220 - 1.590
R-factor	0.172
Rwork	0.170
R-free	0.21470
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6mh3
RMSD bond length	0.022
RMSD bond angle	2.144
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.200	57.200	1.630
High resolution limit [Å]	1.590	7.110	1.590
Rmerge	0.096	0.029	0.919
Rmeas	0.115	0.035	1.169
Rpim	0.063	0.019	0.711
Total number of observations	178331	2175	10594
Number of reflections	55459
<I/σ(I)>	7.5	22.4	1.3
Completeness [%]	99.1	99.8	97.9
Redundancy	3.2	3.3	2.6
CC(1/2)	0.995	0.998	0.319

Crystallization Conditions

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