7P3G
EED in complex with compound 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 87.270, 89.310, 98.680 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.900 - 2.390 |
| R-factor | 0.185 |
| Rwork | 0.182 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6sfb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| 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] | 66.220 | 66.220 | 2.450 |
| High resolution limit [Å] | 2.390 | 10.690 | 2.390 |
| Rmerge | 0.140 | 0.024 | 2.105 |
| Rmeas | 0.152 | 0.027 | 2.288 |
| Rpim | 0.059 | 0.011 | 0.889 |
| Total number of observations | 204925 | 2210 | 14638 |
| Number of reflections | 31223 | 412 | 2264 |
| <I/σ(I)> | 12 | 49.3 | 1 |
| Completeness [%] | 99.9 | 98.6 | 100 |
| Redundancy | 6.6 | 5.4 | 6.5 |
| CC(1/2) | 0.998 | 0.999 | 0.522 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 20% PEG3350, 0.1M PCTP pH7.7, 130mM MgCl2 |
