8CQU
Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_1680)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.976257 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.009, 69.426, 47.790 |
| Unit cell angles | 90.00, 98.73, 90.00 |
Refinement procedure
| Resolution | 47.236 - 1.800 |
| Rwork | 0.166 |
| R-free | 0.19850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AF-Q8A745-F1 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.925 |
| Data reduction software | XDS (Feb 5, 2021 (BUILT 20210323)) |
| Data scaling software | Aimless (0.7.9) |
| Phasing software | MOLREP (11.9.02) |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 69.430 | 69.430 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.113 | 0.098 | 1.490 |
| Rmeas | 0.134 | 0.115 | 1.809 |
| Rpim | 0.070 | 0.061 | 1.009 |
| Number of reflections | 27611 | 240 | 1661 |
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 99.9 | ||
| Redundancy | 6.7 | 6.4 | 6.1 |
| CC(1/2) | 0.995 | 0.985 | 0.572 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 293 | 4% t-butanol, 1.6M sodium citrate |
