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 method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-01-31 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.700010 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.518, 53.802, 75.425 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.720 - 1.040 |
R-factor | 0.1496 |
Rwork | 0.148 |
R-free | 0.18120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.019 |
RMSD bond angle | 2.246 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0119) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.710 | 37.720 | 1.070 |
High resolution limit [Å] | 1.040 | 4.650 | 1.040 |
Rmerge | 0.054 | 0.018 | 1.767 |
Rmeas | 0.059 | 0.020 | 1.925 |
Total number of observations | 412951 | ||
Number of reflections | 64448 | 838 | 4725 |
<I/σ(I)> | 15.81 | 66.94 | 1.29 |
Completeness [%] | 100.0 | 99.6 | 99.9 |
Redundancy | 6.408 | 6.268 | 6.381 |
CC(1/2) | 1.000 | 1.000 | 0.477 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368 |