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5KJ9

Anticancer activity of Ru- and Os(arene) compounds of a maleimide-functionalized bioactive pyridinecarbothioamide ligand

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron siteAustralian Synchrotron
BeamlineMX2
Temperature [K]100
Detector technologyCCD
Collection date2015-12-15
DetectorADSC QUANTUM 315r
Wavelength(s)0.9537
Spacegroup nameP 43 21 2
Unit cell lengths78.580, 78.580, 37.480
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution55.560 - 1.200
R-factor0.168
Rwork0.167
R-free0.19640
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4nhi
RMSD bond length0.009
RMSD bond angle1.402
Data reduction softwareMOSFLM (7.2.1)
Data scaling softwareAimless (0.5.23)
Phasing softwarePHASER (2.6.1)
Refinement softwareREFMAC (5.8.0135)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]55.56521.7901.220
High resolution limit [Å]1.2006.5701.200
Rmerge0.0550.0420.522
Rmeas0.0590.0460.555
Rpim0.0200.0180.183
Total number of observations335832122716466
Number of reflections37155
<I/σ(I)>1936.63.7
Completeness [%]99.777.1100
Redundancy95.89
CC(1/2)0.9990.9950.911
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP4.7294100mg/mL hen egg white lysozyme, 0.8 M NaCl, 0.1 M sodium acetate pH 4.7

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