6UPU
Crystal structure of the Orientia tsutsugamushi OtDUB in complex with three molecules of ubiquitin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-02-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 119.745, 144.074, 143.474 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.700 - 2.200 |
| R-factor | 0.1778 |
| Rwork | 0.176 |
| R-free | 0.20930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | OTDUB |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.861 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 70.000 | 70.000 | 2.240 |
| High resolution limit [Å] | 2.200 | 5.970 | 2.200 |
| Rmerge | 0.102 | 0.035 | 0.696 |
| Rmeas | 0.119 | 0.039 | 0.835 |
| Rpim | 0.060 | 0.018 | 0.452 |
| Total number of observations | 435082 | ||
| Number of reflections | 121784 | 6410 | 6091 |
| <I/σ(I)> | 9.5 | ||
| Completeness [%] | 97.5 | 96.7 | 99 |
| Redundancy | 3.6 | 4 | 3.2 |
| CC(1/2) | 0.998 | 0.395 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 7.5 | 298 | 150 mM potassium thiocyanate, 32.5% (w/v) PEG 3350 |
