6SUO
ERa_L536S (L536S/C381S/C471S,C530S) in complex with a tricyclic indole (compound 6)
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 | 2019-05-03 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.180, 51.360, 82.780 |
| Unit cell angles | 90.00, 91.53, 90.00 |
Refinement procedure
| Resolution | 53.070 - 1.740 |
| R-factor | 0.223 |
| Rwork | 0.221 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 53.070 | 53.070 | 1.790 |
| High resolution limit [Å] | 1.740 | 7.780 | 1.740 |
| Rmerge | 0.033 | 0.016 | 0.649 |
| Rmeas | 0.040 | 0.019 | 0.865 |
| Rpim | 0.021 | 0.010 | 0.565 |
| Total number of observations | 133682 | 1794 | 4100 |
| Number of reflections | 42899 | 550 | 2104 |
| <I/σ(I)> | 15.6 | 49.3 | 1.1 |
| Completeness [%] | 93.4 | 97.8 | 62.8 |
| Redundancy | 3.1 | 3.3 | 1.9 |
| CC(1/2) | 0.999 | 1.000 | 0.571 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 3350, magnesium chloride |
