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6JLV

Near-Atomic Resolution Structure of the CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSPRING-8 BEAMLINE BL41XU
Synchrotron siteSPring-8
BeamlineBL41XU
Temperature [K]100
Detector technologyPIXEL
Collection date2018-11-02
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.8000
Spacegroup nameP 1 21 1
Unit cell lengths58.964, 148.732, 63.910
Unit cell angles90.00, 98.38, 90.00
Refinement procedure
Resolution48.220 - 1.220
R-factor0.135
Rwork0.134
R-free0.15600
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3wsp
RMSD bond length0.008
RMSD bond angle1.513
Data reduction softwareXDS
Data scaling softwareAimless (0.6.3)
Phasing softwareMOLREP (11.6.02)
Refinement softwareREFMAC (5.8.0238)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.2201.240
High resolution limit [Å]1.2201.220
Rmerge0.0591.844
Number of reflections321634
<I/σ(I)>13.11
Completeness [%]99.9100
Redundancy6.96.9
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1BATCH MODE293PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan

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PDB entries from 2024-07-17

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