5RHT

PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z291279160

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	53.420, 68.934, 57.182
Unit cell angles	90.00, 92.32, 90.00

Refinement procedure

Resolution	57.140 - 1.630
R-factor	0.1809
Rwork	0.179
R-free	0.22010
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6mh3
RMSD bond length	0.010
RMSD bond angle	1.676
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]	57.150	57.150	1.670
High resolution limit [Å]	1.630	7.290	1.630
Rmerge	0.149	0.067	0.968
Rmeas	0.179	0.079	1.223
Rpim	0.098	0.042	0.740
Total number of observations	166441	2023	10028
Number of reflections	51731
<I/σ(I)>	5.7	13.4	1.5
Completeness [%]	99.9	99.8	99.8
Redundancy	3.2	3.3	2.6
CC(1/2)	0.975	0.883	0.296

Crystallization Conditions

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