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7G5F

Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2R,6S,7S)-9-[4-(cyclopropylmethoxy)naphthalene-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone, i.e. SMILES N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)c1ccc2c(c1)N=NN2)C(=O)c1cc(c2c(c1)cccc2)OCC1CC1 with IC50=0.00985223 microM

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X10SA
Synchrotron siteSLS
BeamlineX10SA
Temperature [K]100
Detector technologyPIXEL
Collection date2012-10-28
DetectorPSI PILATUS 6M
Wavelength(s)0.99986
Spacegroup nameP 21 21 21
Unit cell lengths84.078, 91.953, 120.100
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution45.980 - 2.300
R-factor0.2182
Rwork0.215
R-free0.26990
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)inhouse model
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwarePHENIX (1.20.1_4487)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]45.98045.9802.360
High resolution limit [Å]2.30010.2902.300
Rmerge0.1950.0481.625
Rmeas0.2150.0531.788
Total number of observations247830
Number of reflections419025503055
<I/σ(I)>7.1420.031.38
Completeness [%]99.498.499.3
Redundancy5.9155.9475.792
CC(1/2)0.9920.9980.730
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP4.529315.3 mg/mL protein in 20mM BICINE/NaOH pH8.5, 150mM NaCl, 0.02% NaN3 mixed 50-70% with 50-30% reservoir consisting of 11-17% PEG3350, 0.1M Na-acetate pH4.5, 0.2M Ca-acetate, total volume 200nL

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