7FW0
Crystal Structure of human FABP4 in complex with 3-methyl-2-(2,4,5-trichlorophenyl)sulfanylbutanoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.445, 53.800, 74.905 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.700 - 1.120 |
R-factor | 0.1482 |
Rwork | 0.147 |
R-free | 0.17430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.022 |
RMSD bond angle | 2.162 |
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] | 43.700 | 43.700 | 1.150 |
High resolution limit [Å] | 1.120 | 5.020 | 1.120 |
Rmerge | 0.036 | 0.030 | 0.885 |
Rmeas | 0.048 | 0.032 | 0.937 |
Total number of observations | 616600 | ||
Number of reflections | 50047 | 676 | 3239 |
<I/σ(I)> | 17.43 | 70.41 | 2.5 |
Completeness [%] | 98.2 | 99.6 | 87.3 |
Redundancy | 6.09 | 12.209 | 9.061 |
CC(1/2) | 1.000 | 0.999 | 0.780 |
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 |