7BBY
Crystal structure of aldo-keto reductase with C-terminal His tag from Agrobacterium tumefaciens
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 | 2018-12-01 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 108.928, 108.928, 108.928 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.470 - 1.830 |
| R-factor | 0.1917 |
| Rwork | 0.191 |
| R-free | 0.20860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4r9o |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.683 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.510 | 44.470 | 1.870 |
| High resolution limit [Å] | 1.830 | 8.970 | 1.830 |
| Rmerge | 0.189 | 0.036 | 4.196 |
| Rmeas | 0.193 | 0.037 | 4.282 |
| Rpim | 0.039 | 0.008 | 0.854 |
| Total number of observations | 8409 | 58748 | |
| Number of reflections | 38236 | 372 | 2355 |
| <I/σ(I)> | 14.1 | 69.2 | 1 |
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 24.5 | 22.6 | 24.9 |
| CC(1/2) | 0.999 | 1.000 | 0.439 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.056 M sodium phosphate monobasic/monohydrate 1.344 M potassium phosphate dibasic protein at 20mg/ml |
