7BC1
Crystal structure of aldo-keto reductase from Agrobacterium tumefaciens in a ternary complex with NADPH and glucose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-28 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 63 |
| Unit cell lengths | 82.853, 82.853, 77.255 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 52.510 - 1.500 |
| R-factor | 0.1672 |
| Rwork | 0.166 |
| R-free | 0.19450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7bby |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.725 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 52.570 | 52.570 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.082 | 0.032 | 1.670 |
| Rmeas | 0.086 | 0.033 | 1.770 |
| Rpim | 0.025 | 0.010 | 0.582 |
| Total number of observations | 571667 | 3551 | 21610 |
| Number of reflections | 48238 | 316 | 2396 |
| <I/σ(I)> | 14.7 | 65.6 | 1.4 |
| Completeness [%] | 100.0 | 99.6 | 99.9 |
| Redundancy | 11.9 | 11.2 | 9 |
| CC(1/2) | 0.999 | 0.999 | 0.746 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1 M SPG 25% PEG 1500 In-drop protein concentration of 13 mg/ml |
