6ZOR
Oestrogen receptor ligand binding domain in complex with compound 28
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 | 2017-08-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97627 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.560, 52.500, 86.010 |
| Unit cell angles | 90.00, 93.06, 90.00 |
Refinement procedure
| Resolution | 47.080 - 1.970 |
| R-factor | 0.213 |
| Rwork | 0.212 |
| R-free | 0.22900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6suo |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.360 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.080 | 47.080 | 2.020 |
| High resolution limit [Å] | 1.970 | 8.810 | 1.970 |
| Rmerge | 0.054 | 0.028 | 0.997 |
| Rmeas | 0.064 | 0.034 | 1.184 |
| Rpim | 0.035 | 0.019 | 0.632 |
| Total number of observations | 108694 | 1133 | 8399 |
| Number of reflections | 33218 | 390 | 2467 |
| <I/σ(I)> | 10.5 | 32 | 1.2 |
| Completeness [%] | 98.4 | 94.8 | 99.6 |
| Redundancy | 3.3 | 2.9 | 3.4 |
| CC(1/2) | 0.998 | 0.998 | 0.620 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 3350, magnesium chloride |
