8RS7

Crystal structure of Zika Virus NS2B-NS3 protease in complex with an allosteric inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.999926421265
Spacegroup name	P 21 21 21
Unit cell lengths	57.688, 90.351, 96.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.860 - 3.180
R-factor	0.28334
Rwork	0.281
R-free	0.33009
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.042
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.860	3.540
High resolution limit [Å]	3.170	3.170
Number of reflections	5331	268
<I/σ(I)>	5.6
Completeness [%]	59.6
Redundancy	8.2
CC(1/2)	0.994	0.737

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	0.10 M Tris pH=7.00 30.00 %w/v PEG 3K 0.20 M NaCl