6LJT
Crystal structure of human FABP4 in complex with a novel inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-17 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 32.353, 53.977, 75.019 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.510 - 1.450 |
| R-factor | 0.1842 |
| Rwork | 0.183 |
| R-free | 0.19610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nnt |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.784 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.17.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.320 |
| High resolution limit [Å] | 1.300 | 3.530 | 1.300 |
| Rmerge | 0.113 | 0.070 | 0.645 |
| Rmeas | 0.118 | 0.073 | 0.752 |
| Rpim | 0.034 | 0.021 | 0.376 |
| Total number of observations | 320943 | ||
| Number of reflections | 30165 | 1818 | 815 |
| <I/σ(I)> | 8.3 | ||
| Completeness [%] | 91.5 | 99.9 | 51.1 |
| Redundancy | 10.6 | 11.8 | 2.9 |
| CC(1/2) | 0.995 | 0.706 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.6M trisodium citrate, PH 6.5 |
