5RHV

PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z62645406

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	53.560, 69.240, 57.330
Unit cell angles	90.00, 92.37, 90.00

Refinement procedure

Resolution	53.570 - 1.710
R-factor	0.1667
Rwork	0.165
R-free	0.21270
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6mh3
RMSD bond length	0.010
RMSD bond angle	1.635
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]	53.510	53.510	1.750
High resolution limit [Å]	1.710	7.650	1.710
Rmerge	0.074	0.021	1.041
Rmeas	0.089	0.025	1.284
Rpim	0.048	0.014	0.742
Total number of observations	149630	1715	9659
Number of reflections	45248
<I/σ(I)>	10.2	39.1	1
Completeness [%]	99.8	98	99.7
Redundancy	3.3	3.2	2.9
CC(1/2)	0.998	0.999	0.359

Crystallization Conditions

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