7BBZ
Crystal structure of apo aldo-keto reductase from Agrobacterium tumefaciens
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-08 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 89.341, 137.547, 153.843 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.670 - 1.770 |
| R-factor | 0.1809 |
| Rwork | 0.179 |
| R-free | 0.20880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7bby |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.642 |
| 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] | 53.730 | 53.670 | 1.800 |
| High resolution limit [Å] | 1.770 | 9.690 | 1.770 |
| Rmerge | 0.120 | 0.048 | 1.876 |
| Rmeas | 0.128 | 0.051 | 2.008 |
| Rpim | 0.045 | 0.018 | 0.709 |
| Total number of observations | 4960 | 37572 | |
| Number of reflections | 92257 | 644 | 4511 |
| <I/σ(I)> | 11.2 | 34.6 | 1.2 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 8.4 | 7.7 | 8.3 |
| CC(1/2) | 0.998 | 0.999 | 0.547 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.2 M Sodium Malonate dibasic monohydrate 0.1M bis-tris propane 20% w/v PEG 3350 |
