7P3J
EED in complex with compound 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.100, 86.600, 97.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.260 - 1.930 |
| R-factor | 0.183 |
| Rwork | 0.182 |
| R-free | 0.20400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6sfb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | AMoRE |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.640 | 48.640 | 1.980 |
| High resolution limit [Å] | 1.930 | 8.650 | 1.930 |
| Rmerge | 0.120 | 0.043 | 1.502 |
| Rmeas | 0.125 | 0.045 | 1.572 |
| Rpim | 0.035 | 0.013 | 0.454 |
| Total number of observations | 710011 | 7646 | 41942 |
| Number of reflections | 54814 | 707 | 3672 |
| <I/σ(I)> | 15.7 | 46 | 1.5 |
| Completeness [%] | 99.4 | 99.5 | 91.5 |
| Redundancy | 13 | 10.8 | 11.4 |
| CC(1/2) | 0.999 | 0.999 | 0.641 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 20% PEG3350, 0.1M PCTP pH7.7, 130mM MgCl2 |
