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6GNL

Zr(IV)-substituted Keggin directly binding to the side chain of Hen Egg-White Lysozyme (HEWL)

Experimental procedure
Experimental methodMAD
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X06DA
Synchrotron siteSLS
BeamlineX06DA
Temperature [K]100
Detector technologyPIXEL
Collection date2017-05-18
DetectorDECTRIS PILATUS 6M
Wavelength(s)1.000
Spacegroup nameP 43 21 2
Unit cell lengths77.701, 77.701, 37.866
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution38.850 - 1.230
R-factor0.1487
Rwork0.147
R-free0.17130
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)pdbid 1LYZ
RMSD bond length0.015
RMSD bond angle1.266
Data reduction softwareHKL-2000
Data scaling softwareAimless (0.5.32)
Phasing softwarePHASER (2.8.0)
Refinement softwarePHENIX
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]38.85038.8501.250
High resolution limit [Å]1.2306.6201.230
Rmerge0.0390.0300.551
Rmeas0.0420.0320.595
Rpim0.0150.0120.222
Total number of observations240940160412200
Number of reflections342642771725
<I/σ(I)>32.4104.53.5
Completeness [%]100.099100
Redundancy75.87.1
CC(1/2)1.0000.9990.893
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1EVAPORATION72891.75 mM HEWL, 0.88 mM 2:2 Zr(IV)-Keggin, 1.5 M NH4Cl, 0.1 M Bis-Tris propane pH = 7.0
1EVAPORATION72891.75 mM HEWL, 0.88 mM 2:2 Zr(IV)-Keggin, 1.5 M NH4Cl, 0.1 M Bis-Tris propane pH = 7.0

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PDB entries from 2024-10-30

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