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 |