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4HM5

Naphthalene 1,2-Dioxygenase bound to indene

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 4.2.2
Synchrotron siteALS
Beamline4.2.2
Temperature [K]100
Detector technologyCCD
Collection date2004-11-01
DetectorNOIR-1
Wavelength(s)1.04
Spacegroup nameH 3 2
Unit cell lengths139.982, 139.982, 208.209
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution15.998 - 1.500
R-factor0.1628
Rwork0.161
R-free0.20450
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.006
RMSD bond angle1.174
Data reduction softwared*TREK (9.2LDz)
Data scaling softwared*TREK
Phasing softwareAMoRE
Refinement softwarePHENIX (1.8_1069)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]16.00016.0001.550
High resolution limit [Å]1.5003.2201.500
Rmerge0.0680.0320.516
Total number of observations7076738618
Number of reflections110048
<I/σ(I)>12.238.22.3
Completeness [%]88.380.691.9
Redundancy5.76.773.39
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION5279.151.9-2.2 M AMMONIUM SULFATE, 4-6% DIOXANE, 0.1 M MES, pH 5.0, VAPOR DIFFUSION, temperature 279.15K
1VAPOR DIFFUSION5279.151.9-2.2 M AMMONIUM SULFATE, 4-6% DIOXANE, 0.1 M MES, pH 5.0, VAPOR DIFFUSION, temperature 279.15K

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