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3BYM

X-ray co-crystal structure aminobenzimidazole triazine 1 bound to Lck

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU
Temperature [K]100
Detector technologyIMAGE PLATE
DetectorRIGAKU RAXIS IV
Wavelength(s)1.5418
Spacegroup nameP 21 21 21
Unit cell lengths42.346, 73.537, 92.110
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution30.000 - 2.000
Rwork0.226
R-free0.27400
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1qpc
RMSD bond length0.010
RMSD bond angle1.530
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareAMoRE
Refinement softwareCNS
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]30.0002.070
High resolution limit [Å]2.0002.000
Rmerge0.0600.249
Number of reflections19838
<I/σ(I)>18.36.7
Completeness [%]98.595.9
Redundancy3.77
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP8.52770.2 M Li2SO4, 25-35% PEG4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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