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4BJH

Crystal Structure of the Aquifex Reactor Complex Formed by Dihydroorotase (H180A, H232A) with Dihydroorotate and Aspartate Transcarbamoylase with N-(phosphonacetyl)-L-aspartate (PALA)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 21-ID-G
Synchrotron siteAPS
Beamline21-ID-G
Temperature [K]100
Detector technologyCCD
Collection date2009-05-29
DetectorMARRESEARCH MAR300
Spacegroup nameH 3 2
Unit cell lengths157.152, 157.152, 233.244
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution77.850 - 2.200
R-factor0.16282
Rwork0.161
R-free0.20304
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3d6n
RMSD bond length0.016
RMSD bond angle1.558
Data reduction softwareMOSFLM
Data scaling softwareSCALEPACK
Phasing softwareARP/wARP
Refinement softwareREFMAC (5.5.0109)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]77.8502.320
High resolution limit [Å]2.2002.200
Rmerge0.1000.760
Number of reflections53365
<I/σ(I)>16.22.3
Completeness [%]99.9100
Redundancy8.88.8
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP5THE CRYSTALS WERE GROWN AT ROOM TEMPERATURE IN HANGING-DROPS. THE HETERO DODECAMER WAS BUFFER EXCHANGED INTO 10 MM HEPES, 1 MM TCEP PH 7.5, AT A FINAL PROTEIN CONCENTRATION OF 3.0 MG/ML. DHO-ATC SOLUTION (3-6 UL) WAS MIXED WITH 1 UL OF RESERVOIR SOLUTION (30% ETHYLENE GLYCOL) FOLLOWED BY 10% OF THE DROP VOLUME (V/V) OF 100 MM BARIUM CHLORIDE. THE FINAL CRYSTALLIZATION PH WAS 6.3.

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