7FX6
Crystal Structure of human FABP4 in complex with N,N-diethyl-4-pyridin-4-yl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine
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 | 32.363, 54.313, 75.394 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.060 - 1.050 |
R-factor | 0.1402 |
Rwork | 0.139 |
R-free | 0.17000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.024 |
RMSD bond angle | 2.298 |
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] | 44.070 | 44.060 | 1.080 |
High resolution limit [Å] | 1.050 | 4.700 | 1.050 |
Rmerge | 0.062 | 0.025 | 1.348 |
Rmeas | 0.070 | 0.028 | 1.468 |
Total number of observations | 402686 | ||
Number of reflections | 62852 | 817 | 4556 |
<I/σ(I)> | 12.43 | 55.31 | 1.36 |
Completeness [%] | 99.9 | 99.5 | 99.9 |
Redundancy | 6.43 | 6.073 | 6.289 |
CC(1/2) | 0.999 | 0.999 | 0.564 |
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 |