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6QYQ

Crystal structure of human thymidylate synthase (hTS) variant R175C

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID23-2
Synchrotron siteESRF
BeamlineID23-2
Temperature [K]100
Detector technologyCCD
Collection date2011-06-11
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)0.87260
Spacegroup nameP 21 21 21
Unit cell lengths96.490, 96.520, 139.080
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution36.700 - 2.250
R-factor0.18662
Rwork0.183
R-free0.25072
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1hvy
RMSD bond length0.011
RMSD bond angle1.848
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwareMOLREP
Refinement softwareREFMAC (5.8.0238)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]38.3502.370
High resolution limit [Å]2.2502.250
Rmerge0.0730.297
Rmeas0.0850.349
Rpim0.0430.179
Number of reflections577468475
<I/σ(I)>103.8
Completeness [%]93.094.7
Redundancy3.73.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP8.329325 % saturated ammonium sulfate, 20 mM beta-mercaptoethanol and 0.1 M TRIS, pH 8.3

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