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7AO0

Crystal structure of CotB2 variant F107A in complex with alendronate

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.2
Synchrotron siteBESSY
Beamline14.2
Temperature [K]100
Detector technologyPIXEL
Collection date2019-03-21
DetectorDECTRIS PILATUS3 S 2M
Wavelength(s)0.91841
Spacegroup nameP 21 21 21
Unit cell lengths62.811, 98.050, 106.830
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution49.020 - 1.930
R-factor0.1829
Rwork0.181
R-free0.23760
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)6ggj
RMSD bond length0.009
RMSD bond angle0.943
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwarePHENIX (1.17.1_3660)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0002.050
High resolution limit [Å]1.9301.930
Rmeas0.3511.804
Number of reflections502107962
<I/σ(I)>5.111.08
Completeness [%]99.598.8
Redundancy6.7
CC(1/2)0.9900.551
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP8.52910.1 M Tris/HCl pH 8.5 9% (w/v) PEG3350 0.1 M MgCl2 2% (v/v) MPD

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