5J62
FMN-dependent Nitroreductase (CDR20291_0684) from Clostridium difficile R20291
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-05-19 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 100.323, 100.323, 99.921 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.470 - 2.150 |
| R-factor | 0.1698 |
| Rwork | 0.167 |
| R-free | 0.21750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | ensemble model of 3PXV and 3EK3 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.766 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.190 |
| High resolution limit [Å] | 2.150 | 5.830 | 2.150 |
| Rmerge | 0.076 | 0.032 | 0.742 |
| Rmeas | 0.078 | 0.032 | 0.775 |
| Rpim | 0.016 | 0.007 | 0.218 |
| Total number of observations | 678045 | ||
| Number of reflections | 28386 | ||
| <I/σ(I)> | 6.6 | ||
| Completeness [%] | 100.0 | 99.7 | 99.9 |
| Redundancy | 23.9 | 23.7 | 11.9 |
| CC(1/2) | 1.000 | 0.816 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 295 | 0.1 M sodium citrate, pH 5.6 10% PEG 1500 |
