5KBH
CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN COMPLEX WITH 3-CHLORO-PHENOL
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-09-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.95 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.609, 93.373, 120.309 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.820 - 2.550 |
| R-factor | 0.20273 |
| Rwork | 0.199 |
| R-free | 0.26708 |
| Structure solution method | SAD |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.589 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | Auto-Rickshaw |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.600 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Rmerge | 0.100 | 0.570 |
| Number of reflections | 17367 | |
| <I/σ(I)> | 10.48 | 2.31 |
| Completeness [%] | 99.5 | 97.5 |
| Redundancy | 3.79 | 3.86 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.6 | 293 | 0.1 M LISO4, 12% W/V PEG 6000, 0.1M TRI-SODIUM CITRATE (PH 5.6) |
