9R7A
Imine Reductase IR91 from Kribbella flavida with NADP+ and 5-methoxy-(S)-2-(N-methylamino)tetralin
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2022-10-06 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97627 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.800, 109.510, 53.750 |
| Unit cell angles | 90.00, 93.93, 90.00 |
Refinement procedure
| Resolution | 54.760 - 1.910 |
| R-factor | 0.1898 |
| Rwork | 0.188 |
| R-free | 0.23533 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.555 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 109.510 | 1.950 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.160 | 1.020 |
| Rpim | 0.060 | 0.420 |
| Number of reflections | 46333 | 3079 |
| <I/σ(I)> | 7.6 | 1 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.9 | |
| CC(1/2) | 1.000 | 0.780 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 0.1 M btp buffer pH 5.5; 25% (w/v) PEG 3350; 0.2 M (NH4)2SO4 |
