6SME
THE CRYSTAL STRUCTURE OF TYPE II DEHYDROQUINASE FROM PROPIONIBACTERIUM ACNES
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) | 0.91587 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 128.820, 128.820, 75.999 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 64.410 - 1.700 |
| R-factor | 0.1524 |
| Rwork | 0.151 |
| R-free | 0.17420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3n7a |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.592 |
| Data reduction software | XDS (Nov 11, 2017) |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.410 | 64.410 | 1.770 |
| High resolution limit [Å] | 1.660 | 4.859 | 1.710 |
| Rmerge | 0.089 | 0.056 | 1.340 |
| Rmeas | 0.096 | 0.060 | 1.442 |
| Rpim | 0.035 | 0.022 | 0.527 |
| Number of reflections | 71997 | 3597 | 3602 |
| <I/σ(I)> | 12.5 | 30.4 | 1.5 |
| Completeness [%] | 95.8 | 99.5 | 64.6 |
| Redundancy | 7.7 | 7.3 | 7.3 |
| CC(1/2) | 0.999 | 0.998 | 0.511 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 2 M Ammonium sulphate, 0.2 M sodium chloride, 0.1M TRIS pH 8.5 |
