6SQ0
ERa_L536S (L536S/C381S/C471S,C530S) in complex with a bridged tetracyclic indole (compound 8)
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 | 2015-12-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.110, 51.620, 83.690 |
| Unit cell angles | 90.00, 90.98, 90.00 |
Refinement procedure
| Resolution | 46.420 - 1.770 |
| R-factor | 0.196 |
| Rwork | 0.196 |
| R-free | 0.19800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 53.050 | 53.050 | 1.820 |
| High resolution limit [Å] | 1.770 | 7.920 | 1.770 |
| Rmerge | 0.050 | 0.023 | 0.682 |
| Rmeas | 0.060 | 0.028 | 0.821 |
| Rpim | 0.033 | 0.015 | 0.453 |
| Total number of observations | 141387 | 1567 | 10193 |
| Number of reflections | 43864 | 514 | 3238 |
| <I/σ(I)> | 12.9 | 33.3 | 1.7 |
| Completeness [%] | 98.9 | 94.4 | 99.7 |
| Redundancy | 3.2 | 3 | 3.1 |
| CC(1/2) | 0.998 | 0.999 | 0.545 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG3350, magnesium chloride |
