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6QFU

Human carbonic anhydrase II with bound IrCp* complex (cofactor 7) to generate an artificial transfer hydrogenase (ATHase)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X06DA
Synchrotron siteSLS
BeamlineX06DA
Temperature [K]100
Detector technologyPIXEL
Collection date2018-10-31
DetectorDECTRIS EIGER X 16M
Wavelength(s)1.000
Spacegroup nameP 1 21 1
Unit cell lengths42.038, 41.264, 71.900
Unit cell angles90.00, 104.27, 90.00
Refinement procedure
Resolution40.770 - 1.800
R-factor0.166
Rwork0.165
R-free0.18640
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3zp9
RMSD bond length0.013
RMSD bond angle2.665
Data reduction softwareDIALS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0238)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]40.7701.850
High resolution limit [Å]1.8001.800
Rmerge0.1981.026
Number of reflections211121553
<I/σ(I)>10.37
Completeness [%]99.399.9
Redundancy88.5
CC(1/2)0.9580.386
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.92932.6 M ammonium sulfate, 50 mM Tris-H2SO4

217705

数据于2024-03-27公开中

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