7FXN
Crystal Structure of human FABP4 in complex with 2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
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 | 2012-07-30 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.700490 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.488, 53.687, 74.934 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.470 - 1.020 |
R-factor | 0.1403 |
Rwork | 0.139 |
R-free | 0.16550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.028 |
RMSD bond angle | 2.419 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0027) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.470 | 37.470 | 1.050 |
High resolution limit [Å] | 1.020 | 4.560 | 1.020 |
Rmerge | 0.051 | 0.018 | 1.430 |
Rmeas | 0.056 | 0.019 | 1.552 |
Total number of observations | 441879 | ||
Number of reflections | 67556 | 882 | 4923 |
<I/σ(I)> | 16.4 | 73.82 | 1.37 |
Completeness [%] | 99.9 | 99.7 | 99.8 |
Redundancy | 6.541 | 6.271 | 6.612 |
CC(1/2) | 1.000 | 1.000 | 0.587 |
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 |