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5K6A

Trypanosoma brucei Pteridine reductase 1 (PTR1) in complex with compound 1

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsELETTRA BEAMLINE 5.2R
Synchrotron siteELETTRA
Beamline5.2R
Temperature [K]100
Detector technologyPIXEL
Collection date2014-08-05
DetectorDECTRIS PILATUS 2M
Wavelength(s)0.999
Spacegroup nameP 1 21 1
Unit cell lengths74.720, 89.894, 82.684
Unit cell angles90.00, 115.75, 90.00
Refinement procedure
Resolution74.470 - 1.700
R-factor0.18154
Rwork0.180
R-free0.21970
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3gn1
RMSD bond length0.017
RMSD bond angle1.883
Data reduction softwareiMOSFLM
Data scaling softwareSCALA
Phasing softwareMOLREP
Refinement softwareREFMAC (5.8.0151)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]74.4701.742
High resolution limit [Å]1.7001.700
Rmerge0.0850.322
Number of reflections95660
<I/σ(I)>6.71.8
Completeness [%]92.793.5
Redundancy2.32.2
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION298Protein solution: 6 g/L in 20 mM Tris-HCl pH 7.5, 10 mM DTT; Crystallization buffer: 0.1 M sodium citrate pH 5, 2.25 M sodium acetate

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