6HSR
The crystal structure of type II Dehydroquinase from Psychromonas ingrahamii 37, 40% ethanol as cryoprotectant
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 | 2018-05-06 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.915870 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 138.828, 138.828, 138.828 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.510 - 2.000 |
| R-factor | 0.1742 |
| Rwork | 0.173 |
| R-free | 0.19430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6hsq |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.528 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | AMoRE (7.0.056) |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 69.510 | 69.414 | 2.057 |
| High resolution limit [Å] | 2.000 | 5.626 | 2.000 |
| Rmerge | 0.053 | 0.041 | 2.033 |
| Rmeas | 0.057 | 0.043 | 2.143 |
| Rpim | 0.017 | 0.013 | 0.676 |
| Number of reflections | 56976 | 2852 | 2864 |
| <I/σ(I)> | 19.7 | 46.3 | 1.3 |
| Completeness [%] | 94.6 | 99.7 | 60.1 |
| Redundancy | 10 | 9.4 | 10.2 |
| CC(1/2) | 0.999 | 0.999 | 0.770 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 10% ME2K PEG, 0.1M Lithium sulphate, 0.1M HEPES pH 7.5. Cryoprotected with 40% ethanol vapour diffused into the crystallisation well. |
