7MHD
Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-05-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.886, 61.486, 77.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.930 - 2.030 |
R-factor | 0.1956 |
Rwork | 0.193 |
R-free | 0.24570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tjm |
RMSD bond length | 0.007 |
RMSD bond angle | 1.526 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.930 | 2.080 |
High resolution limit [Å] | 2.000 | 2.030 |
Rmerge | 0.049 | 0.618 |
Number of reflections | 16885 | 1031 |
<I/σ(I)> | 15.1 | 2.1 |
Completeness [%] | 98.2 | 82.5 |
Redundancy | 4.5 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.3 ul of 8 mg/ml FASN-TE in 100 mM NaCl, 50 mM BisTris pH 6.0, 10 mM DTT, 0.5 mM of the inhibitor and 1% DMSO were mixed with 0.2 ul of well solution 10% PEG400, 50 mM TRIS-Cl pH 8.5, 1 mM DTT, 1 mM Ethylenediaminetetraacetic acid disodium salt (EDTA), 300 mM NaCl. |