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4S2E

Phosphate ion bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsBRUKER AXS MICROSTAR
Temperature [K]100
Detector technologyIMAGE PLATE
DetectorMAR scanner 345 mm plate
Wavelength(s)1.5418
Spacegroup nameP 1
Unit cell lengths42.870, 51.780, 53.650
Unit cell angles92.29, 92.83, 112.76
Refinement procedure
Resolution40.000 - 2.350
R-factor0.20377
Rwork0.200
R-free0.26664
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2pbr
RMSD bond length0.013
RMSD bond angle1.523
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0073)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]40.0002.480
High resolution limit [Å]2.3502.350
Rmerge0.0500.118
Number of reflections15954
<I/σ(I)>18.59.6
Completeness [%]90.492.3
Redundancy44
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1EVAPORATION7.52930.1 M HEPES, 10% w/v Polyethylene glycol 8,000, 8% v/v Ethylene glycol , Microbatch Underoil, pH 7.5, EVAPORATION, temperature 293K

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