6TIH
Structure of A. niger Fdc WT in complex with benzothiophene 2 carboxylic acid
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-24 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.916 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 95.720, 63.611, 87.627 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.378 - 1.021 |
| Rwork | 0.122 |
| R-free | 0.14170 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4zaa |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.276 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.378 | 1.090 |
| High resolution limit [Å] | 1.020 | 1.020 |
| Rmeas | 0.077 | 0.785 |
| Number of reflections | 218173 | 10906 |
| <I/σ(I)> | 10.1 | 1.6 |
| Completeness [%] | 96.5 | 71.7 |
| Redundancy | 5.2 | |
| CC(1/2) | 1.000 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M potassium thiocyanate, Bis-Tris propane pH 6.5, 20% w/v PEG 3350 |
