5D47
Crystal Structure of FABP4 in complex with 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl] propanoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
Synchrotron site | Photon Factory |
Beamline | AR-NW12A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-11-16 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.300, 53.830, 74.860 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.700 - 1.700 |
R-factor | 0.1786 |
Rwork | 0.177 |
R-free | 0.21240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2hnx |
RMSD bond length | 0.023 |
RMSD bond angle | 2.302 |
Data scaling software | XSCALE |
Phasing software | MOLREP (11.0.02) |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.800 | |
High resolution limit [Å] | 1.700 | 10.000 | 1.700 |
Rmerge | 0.045 | 0.024 | 0.262 |
Rmeas | 0.049 | 0.026 | 0.282 |
Total number of observations | 104930 | ||
Number of reflections | 14733 | 87 | 2248 |
<I/σ(I)> | 29.23 | 60.04 | 7.64 |
Completeness [%] | 98.5 | 91.6 | 97.7 |
Redundancy | 17.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 2.4 M NaH2PO4/K2HPO4 |