4NNS
Crystal structure of FABP4 in complex with novel inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-06-30 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9791 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.490, 53.860, 75.320 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.811 - 1.530 |
R-factor | 0.1882 |
Rwork | 0.188 |
R-free | 0.20650 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.080 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.1.4) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.811 | 1.530 | |
High resolution limit [Å] | 1.440 | 4.310 | 1.440 |
Rmerge | 0.041 | 0.022 | 0.255 |
Rmeas | 0.025 | 0.289 | |
Number of reflections | 23356 | 856 | 3344 |
<I/σ(I)> | 24.79 | 48.47 | 6.58 |
Completeness [%] | 95.2 | 83.1 | 85.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.6M Na-citrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |