6UFP
Structure of proline utilization A with the FAD covalently modified by L-thiazolidine-2-carboxylate and three cysteines (Cys46, Cys470, Cys638) modified to S,S-(2-HYDROXYETHYL)THIOCYSTEINE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-08-03 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97910 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 101.424, 102.108, 126.690 |
| Unit cell angles | 90.00, 106.46, 90.00 |
Refinement procedure
| Resolution | 121.495 - 1.737 |
| R-factor | 0.1693 |
| Rwork | 0.168 |
| R-free | 0.19980 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5kf6 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (dev_3120) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 121.500 | 121.500 | 1.770 |
| High resolution limit [Å] | 1.737 | 9.510 | 1.740 |
| Rmerge | 0.042 | 0.020 | 1.216 |
| Rmeas | 0.049 | 0.023 | 1.431 |
| Rpim | 0.025 | 0.011 | 0.742 |
| Total number of observations | 6174 | 40513 | |
| Number of reflections | 251763 | 1596 | 11559 |
| <I/σ(I)> | 15.1 | 55.1 | 1 |
| Completeness [%] | 98.9 | 97.2 | 92.3 |
| Redundancy | 3.7 | 3.9 | 3.5 |
| CC(1/2) | 0.999 | 0.999 | 0.441 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 286 | 20% PEG-3350, 0.2M ammonium sulfate, 0.1M MgCl2, 0.1M HEPES, 0.1M Na formate, 10mM NAD+, 50mM T2C |
