6TIC
Structure of A. niger Fdc I327S variant 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 | 2018-07-14 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.916 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 95.571, 63.357, 87.594 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 87.590 - 1.281 |
| Rwork | 0.159 |
| R-free | 0.21080 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4zaa |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.061 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.594 | 1.370 |
| High resolution limit [Å] | 1.280 | 1.280 |
| Rmeas | 0.104 | 1.116 |
| Number of reflections | 107134 | 797 |
| <I/σ(I)> | 9.4 | 1.5 |
| Completeness [%] | 94.6 | 57.1 |
| Redundancy | 6.4 | 6.4 |
| CC(1/2) | 1.000 | 0.600 |
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 |
