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7FW6

Crystal Structure of human FABP4 in complex with 2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-1-carboxylic acid, i.e. SMILES O(c1ccccc1)[C@H]1CC[C@H]([C@H](C1)COc1cccc(c1)Cl)C(=O)O with IC50=0.259424 microM

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X10SA
Synchrotron siteSLS
BeamlineX10SA
Temperature [K]100
Detector technologyPIXEL
Collection date2012-01-31
DetectorPSI PILATUS 6M
Wavelength(s)0.700010
Spacegroup nameP 21 21 21
Unit cell lengths32.518, 53.802, 75.425
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution37.720 - 1.040
R-factor0.1496
Rwork0.148
R-free0.18120
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)inhouse model
RMSD bond length0.019
RMSD bond angle2.246
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwareREFMAC (5.6.0119)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]37.71037.7201.070
High resolution limit [Å]1.0404.6501.040
Rmerge0.0540.0181.767
Rmeas0.0590.0201.925
Total number of observations412951
Number of reflections644488384725
<I/σ(I)>15.8166.941.29
Completeness [%]100.099.699.9
Redundancy6.4086.2686.381
CC(1/2)1.0001.0000.477
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7293protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368

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