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4JN0

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 8.3.1
Synchrotron siteALS
Beamline8.3.1
Temperature [K]80
Detector technologyCCD
Collection date2011-10-07
DetectorADSC QUANTUM 315r
Wavelength(s)1.115869
Spacegroup nameP 21 21 21
Unit cell lengths106.070, 74.560, 50.900
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution29.038 - 1.864
R-factor0.1519
Rwork0.150
R-free0.19420
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.006
RMSD bond angle0.930
Data reduction softwareXDS
Data scaling softwareXDS
Refinement softwarePHENIX (1.6_289)
Data quality characteristics
 Overall
Low resolution limit [Å]50.000
High resolution limit [Å]1.800
Number of reflections34480
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP6283Apo crystal grown in 100mM KPi, pH 6.0. Soaked into 100mM ZINC14401108 in 25% MPD (30min), vapor diffusion, sitting drop, temperature 283K, VAPOR DIFFUSION, SITTING DROP

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