6HQV
Pentafunctional AROM Complex from Chaetomium thermophilum
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P14 (MX2) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-14 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.978 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 153.943, 377.616, 70.882 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.800 - 3.000 |
| R-factor | 0.21049 |
| Rwork | 0.209 |
| R-free | 0.23292 |
| Structure solution method | SAD |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.048 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | SHELXDE |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.800 | 3.180 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.104 | 1.340 |
| Number of reflections | 84026 | |
| <I/σ(I)> | 13.67 | 1.28 |
| Completeness [%] | 99.7 | 99.3 |
| Redundancy | 7.02 | 6.96 |
| CC(1/2) | 1.000 | 0.540 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | 61 mM MES and 39 mM imidazole pH 6.5, 24% (v/v) ethylene glycol, 12% (w/v) PEG 8000, 30 mM sodium L-glutamate, 30 mM DL-alanine, 30 mM glycine, 30 mM DL-lysine HCl, 30 mM DL-serine |
