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7OC2

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2295

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.1
Synchrotron siteBESSY
Beamline14.1
Temperature [K]100
Detector technologyPIXEL
Collection date2020-11-28
DetectorDECTRIS PILATUS3 S 6M
Wavelength(s)0.9184
Spacegroup nameP 21 21 21
Unit cell lengths49.081, 60.394, 82.265
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution41.130 - 1.500
R-factor0.1398
Rwork0.139
R-free0.15460
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5gpi
RMSD bond length0.006
RMSD bond angle0.927
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwarePHASER
Refinement softwarePHENIX (1.16_3549)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.6801.590
High resolution limit [Å]1.5001.500
Number of reflections395426236
<I/σ(I)>23.13.1
Completeness [%]98.797.6
Redundancy7.978.07
CC(1/2)1.0000.923
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP4.62910.1 M sodium acetate 0.2 M ammonium sulfate 19 % PEG2000

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