6LJV
Crystal structure of human FABP4 in complex with a novel inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-11-09 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 32.529, 53.965, 75.410 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.869 - 1.401 |
| R-factor | 0.1904 |
| Rwork | 0.189 |
| R-free | 0.22840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nnt |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.716 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.17.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.420 |
| High resolution limit [Å] | 1.400 | 3.800 | 1.400 |
| Rmerge | 0.066 | 0.044 | 0.752 |
| Rmeas | 0.070 | 0.046 | 0.803 |
| Rpim | 0.020 | 0.013 | 0.271 |
| Total number of observations | 306442 | ||
| Number of reflections | 26653 | 1482 | 1308 |
| <I/σ(I)> | 11.7 | ||
| Completeness [%] | 99.5 | 99.3 | 98.9 |
| Redundancy | 11.5 | 10.8 | 7.4 |
| CC(1/2) | 0.999 | 0.889 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.6M trisodium citrate, PH 6.5 |
