7G1H
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 | 2011-11-21 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.549, 54.014, 74.846 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.810 - 1.120 |
R-factor | 0.1326 |
Rwork | 0.131 |
R-free | 0.16090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.027 |
RMSD bond angle | 2.373 |
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] | 43.800 | 43.810 | 1.150 |
High resolution limit [Å] | 1.120 | 5.010 | 1.120 |
Rmerge | 0.029 | 0.018 | 0.279 |
Rmeas | 0.030 | 0.019 | 0.311 |
Total number of observations | 305242 | ||
Number of reflections | 50603 | 681 | 3291 |
<I/σ(I)> | 23.47 | 70.57 | 4.89 |
Completeness [%] | 98.3 | 99.1 | 87.9 |
Redundancy | 5.89 | 6.109 | 4.611 |
CC(1/2) | 1.000 | 1.000 | 0.953 |
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 |