7P3C
EED in complex with compound 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.137, 89.151, 97.864 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.570 - 1.610 |
| R-factor | 0.18 |
| Rwork | 0.178 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6sfb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | AMoRE |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 97.820 | 10.000 | 1.650 |
| High resolution limit [Å] | 1.610 | 7.200 | 1.610 |
| Rmerge | 0.082 | 0.053 | 1.648 |
| Rmeas | 0.090 | 0.060 | |
| Rpim | 0.035 | 0.027 | 0.782 |
| Total number of observations | 624827 | ||
| Number of reflections | 98092 | 1252 | 7161 |
| <I/σ(I)> | 10.2 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 6.4 | 6 | 5.4 |
| CC(1/2) | 0.982 | 0.838 | 0.557 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 20% PEG3350, 0.1M PCTP pH7.7, 130mM MgCl2 |
