6LJS
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 | 2019-05-03 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 32.291, 53.814, 75.177 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.816 - 1.750 |
| R-factor | 0.1846 |
| Rwork | 0.182 |
| R-free | 0.22380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nnt |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.759 |
| 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 | 1.580 |
| High resolution limit [Å] | 1.550 | 4.210 | 1.550 |
| Rmerge | 0.140 | 0.086 | 1.123 |
| Rmeas | 0.147 | 0.090 | 1.188 |
| Rpim | 0.042 | 0.026 | 0.378 |
| Total number of observations | 235877 | ||
| Number of reflections | 19784 | 1105 | 984 |
| <I/σ(I)> | 6.1 | ||
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 11.9 | 11.6 | 9.5 |
| CC(1/2) | 0.996 | 0.756 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.6M trisodium citrate, PH6.5 |
