7FW1
Crystal Structure of human FABP4 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)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 | 2012-09-17 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.700010 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.561, 54.055, 74.793 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.750 - 1.260 |
R-factor | 0.1684 |
Rwork | 0.166 |
R-free | 0.21690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.018 |
RMSD bond angle | 2.023 |
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] | 30.750 | 30.750 | 1.290 |
High resolution limit [Å] | 1.260 | 5.630 | 1.260 |
Rmerge | 0.073 | 0.044 | 1.187 |
Rmeas | 0.079 | 0.048 | 1.289 |
Total number of observations | 228727 | ||
Number of reflections | 36410 | 485 | 2641 |
<I/σ(I)> | 12.18 | 33.42 | 1.51 |
Completeness [%] | 99.7 | 98.8 | 99.6 |
Redundancy | 6.282 | 5.825 | 6.493 |
CC(1/2) | 0.997 | 0.998 | 0.627 |
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 |