7FXX
Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)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 | 2012-07-26 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.700010 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 33.580, 54.306, 73.895 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.760 - 1.290 |
R-factor | 0.1813 |
Rwork | 0.179 |
R-free | 0.23070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.008 |
RMSD bond angle | 1.494 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.760 | 43.760 | 1.320 |
High resolution limit [Å] | 1.290 | 5.770 | 1.290 |
Rmerge | 0.034 | 0.020 | 1.325 |
Rmeas | 0.037 | 0.022 | 1.442 |
Total number of observations | 227519 | ||
Number of reflections | 34693 | 464 | 2487 |
<I/σ(I)> | 19.53 | 65.76 | 1.26 |
Completeness [%] | 99.6 | 99.1 | 98.8 |
Redundancy | 6.558 | 5.716 | 6.45 |
CC(1/2) | 1.000 | 1.000 | 0.705 |
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 |