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6Y00

crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I03
Synchrotron siteDiamond
BeamlineI03
Temperature [K]100
Detector technologyPIXEL
Collection date2019-07-04
DetectorDECTRIS EIGER2 XE 16M
Wavelength(s)0.98
Spacegroup nameP 21 21 21
Unit cell lengths62.572, 71.384, 121.397
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution60.699 - 1.370
R-factor0.1988
Rwork0.198
R-free0.21840
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)6xze
RMSD bond length0.006
RMSD bond angle0.929
Data reduction softwarexia2
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (1.16)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]61.5001.410
High resolution limit [Å]1.3701.370
Rmerge0.0631.250
Rpim0.0190.522
Number of reflections1146408252
<I/σ(I)>14.61
Completeness [%]99.998.3
Redundancy12.57.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP9293200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor: 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7

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