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2CFK

AGAO in complex with wc5 (Ru-wire inhibitor, 5-carbon linker)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU RU200
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2004-01-21
DetectorMARRESEARCH
Spacegroup nameC 1 2 1
Unit cell lengths157.885, 62.944, 92.013
Unit cell angles90.00, 112.20, 90.00
Refinement procedure
Resolution15.020 - 1.800
R-factor0.146
Rwork0.145
R-free0.16500
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1w6g
RMSD bond length0.010
RMSD bond angle1.505
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Refinement softwareREFMAC (5.1.24)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]15.0001.850
High resolution limit [Å]1.7901.790
Rmerge0.0300.150
Number of reflections322625
<I/σ(I)>24.44.33
Completeness [%]99.076.8
Redundancy4.22.58
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6THE CRYSTAL WAS GROWN BY HANGING DROP OVER 150 MM CITRATE PH 6.0, 800 MM NH4SO4. THE INHIBITOR WAS ADDED BY SOAKING, WITH ALL STEPS IN THE DARK, OVER THREE DAYS. 25 MG OF THE INHIBITOR (WC5) DISSOLVED IN 250 MICROLITRE ETHANOL. 1MICROLITRE OF THIS WAS ADDED TO THE 200MICROLITRE RESERVOIR. GLYCEROL WAS THEN, ADDED IN 2-3% INCREMENTS, TO THE RESERVOIR, WITH THE NEW RESERVOIR SOLUTION SUBSTITUTING THE DROP SOLUTION. THE SOAK SAT FOR 24 HOURS AT 5% GLYCEROL. THE FINAL GLYCEROL CONCENTRATION WAS 30%.

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