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6QFW

Human carbonic anhydrase II with bound IrCp* complex (cofactor 9) 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 date2018-11-09
DetectorDECTRIS EIGER X 16M
Wavelength(s)1.000
Spacegroup nameP 1 21 1
Unit cell lengths42.232, 41.441, 72.374
Unit cell angles90.00, 104.36, 90.00
Refinement procedure
Resolution40.950 - 1.200
R-factor0.163
Rwork0.162
R-free0.17840
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3zp9
RMSD bond length0.017
RMSD bond angle2.559
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0238)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]40.9501.230
High resolution limit [Å]1.2001.200
Rmerge0.1340.200
Number of reflections707895020
<I/σ(I)>13.57
Completeness [%]98.094.4
Redundancy9.36.4
CC(1/2)0.9950.975
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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