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7H7V

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00023823 (CHIKV_MacB-x1075)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I03
Synchrotron siteDiamond
BeamlineI03
Temperature [K]100
Detector technologyPIXEL
Collection date2023-11-19
DetectorDECTRIS EIGER2 XE 9M
Wavelength(s)0.97626
Spacegroup nameP 31
Unit cell lengths87.239, 87.239, 85.350
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution75.550 - 1.540
R-factor0.18955
Rwork0.187
R-free0.22996
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.008
RMSD bond angle1.506
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]75.5501.570
High resolution limit [Å]1.5401.540
Rmerge0.0913.258
Rmeas0.0963.440
Rpim0.0291.095
Total number of observations113742351719
Number of reflections1075415367
<I/σ(I)>130.4
Completeness [%]100.0
Redundancy10.69.6
CC(1/2)0.9890.369
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.8293.150.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad

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PDB entries from 2024-10-09

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