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7H8W

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z19674820 (CHIKV_MacB-x1316)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2023-11-12
DetectorDECTRIS EIGER2 XE 9M
Wavelength(s)0.92124
Spacegroup nameP 31
Unit cell lengths87.419, 87.419, 85.514
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution56.750 - 1.420
R-factor0.18414
Rwork0.183
R-free0.21201
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.009
RMSD bond angle1.610
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]56.6901.440
High resolution limit [Å]1.4201.420
Rmerge0.0662.091
Rmeas0.0692.268
Rpim0.0220.861
Total number of observations134643046104
Number of reflections1380636804
<I/σ(I)>16.80.4
Completeness [%]99.9
Redundancy9.86.8
CC(1/2)0.9990.325
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 2024-11-13

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