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5SCV

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-889

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeRotating Copper Anode
Source detailsFRE+ Superbright
Temperature [K]100
Detector technologyCCD
Collection date2015-12-16
DetectorSaturn 944+
Wavelength(s)1.5418
Spacegroup nameP 1 21 1
Unit cell lengths30.260, 67.420, 75.250
Unit cell angles90.00, 96.42, 90.00
Refinement procedure
Resolution37.389 - 1.550
R-factor0.1617
Rwork0.160
R-free0.19230
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.006
RMSD bond angle1.012
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHENIX
Refinement softwarePHENIX (dev_2196)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.0001.590
High resolution limit [Å]1.5506.9301.550
Rmerge0.0540.0290.544
Rmeas0.0570.0300.630
Total number of observations410403
Number of reflections425035202815
<I/σ(I)>27.81103.072.46
Completeness [%]97.399.285.8
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP289MCSG1 F3 (267577f3): 20%PEG3350, 200mM Ammonium citrate dibasic pH5.0, 3.5mM EBSI5603, protein concentration 40.69mg/mL, cryo 20% EG, puck iri2-1

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