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 |