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6BG5

Structure of 1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea bound to DCN1

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 24-ID-C
Synchrotron siteAPS
Beamline24-ID-C
Temperature [K]100
Detector technologyPIXEL
Collection date2014-04-12
DetectorDECTRIS PILATUS 6M-F
Wavelength(s)0.97950
Spacegroup nameP 1 21 1
Unit cell lengths34.944, 96.763, 59.279
Unit cell angles90.00, 105.61, 90.00
Refinement procedure
Resolution49.172 - 1.100
R-factor0.1469
Rwork0.146
R-free0.17230
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2lzm 3tdu
RMSD bond length0.011
RMSD bond angle1.372
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwarePHENIX (1.9_1692)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.00050.0001.140
High resolution limit [Å]1.1002.7401.110
Rmerge0.0380.0320.291
Rmeas0.0450.0380.348
Rpim0.0240.0200.189
Number of reflections14150898898923
<I/σ(I)>8.3
Completeness [%]94.998.289.6
Redundancy3.43.53.2
CC(1/2)0.9940.888
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1EVAPORATION2776% PEG3350, 0.2M NH4Br

217705

數據於2024-03-27公開中

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