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6XZO

Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-bromo-2-hydroxybenzyl)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)0.976
Spacegroup nameP 21 21 21
Unit cell lengths62.072, 70.888, 121.506
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution55.280 - 1.440
R-factor0.1839
Rwork0.182
R-free0.21640
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)6xze
RMSD bond length0.005
RMSD bond angle0.883
Data reduction softwarexia2
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (1.16)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]61.2201.480
High resolution limit [Å]1.4401.440
Rmerge0.1482.450
Rpim0.0430.735
Number of reflections977007186
<I/σ(I)>9.71.1
Completeness [%]100.0100
Redundancy13.212.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP293200 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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