5RHJ

PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z126932614

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	53.720, 68.630, 57.050
Unit cell angles	90.00, 92.18, 90.00

Refinement procedure

Resolution	53.740 - 1.500
R-factor	0.1725
Rwork	0.171
R-free	0.20850
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6mh3
RMSD bond length	0.012
RMSD bond angle	1.747
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	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.059	0.022	0.829
Rmeas	0.071	0.027	1.074
Rpim	0.039	0.015	0.675
Total number of observations	199792	2467	10376
Number of reflections	65839
<I/σ(I)>	11	41.6	1.1
Completeness [%]	99.4	98.6	97.5
Redundancy	3	3.2	2.2
CC(1/2)	0.998	0.999	0.421

Crystallization Conditions

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