7FX5
Crystal Structure of human FABP4 in complex with 5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-4-carboxylic 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 | 2012-10-21 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000010 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.519, 53.745, 74.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.590 - 1.120 |
R-factor | 0.1555 |
Rwork | 0.154 |
R-free | 0.18420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.027 |
RMSD bond angle | 2.386 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.590 | 43.590 | 1.150 |
High resolution limit [Å] | 1.120 | 5.020 | 1.120 |
Rmerge | 0.035 | 0.026 | 0.787 |
Rmeas | 0.036 | 0.028 | 0.889 |
Total number of observations | 303818 | ||
Number of reflections | 50303 | 670 | 3364 |
<I/σ(I)> | 19.14 | 56.74 | 2.2 |
Completeness [%] | 99.3 | 99 | 92.1 |
Redundancy | 6.07 | 5.904 | 4.184 |
CC(1/2) | 0.999 | 0.998 | 0.684 |
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 |