7FYQ
Crystal Structure of human FABP4 in complex with 2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic 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 | PIXEL |
Collection date | 2011-10-22 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.571, 54.060, 74.811 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.400 - 1.120 |
R-factor | 0.1364 |
Rwork | 0.135 |
R-free | 0.15830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.014 |
RMSD bond angle | 1.816 |
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] | 37.410 | 37.400 | 1.150 |
High resolution limit [Å] | 1.120 | 5.020 | 1.120 |
Rmerge | 0.030 | 0.016 | 0.321 |
Rmeas | 0.030 | 0.017 | 0.359 |
Total number of observations | 311273 | ||
Number of reflections | 50897 | 675 | 3332 |
<I/σ(I)> | 22.33 | 80.7 | 4.36 |
Completeness [%] | 99.2 | 99 | 88.9 |
Redundancy | 6.14 | 6.071 | 4.704 |
CC(1/2) | 1.000 | 1.000 | 0.936 |
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 |