6ZOS
Oestrogen receptor ligand binding domain in complex with compound 18
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 | 2020-01-24 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.97625 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 106.190, 51.980, 85.300 |
Unit cell angles | 90.00, 92.92, 90.00 |
Refinement procedure
Resolution | 44.020 - 2.000 |
R-factor | 0.212 |
Rwork | 0.210 |
R-free | 0.24200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6suo |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.020 | 44.020 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.081 | 0.016 | 2.330 |
Rmeas | 0.096 | 0.019 | 2.753 |
Rpim | 0.051 | 0.010 | 1.453 |
Total number of observations | 107567 | 1232 | 8166 |
Number of reflections | 31503 | 376 | 2312 |
<I/σ(I)> | 9.4 | 46.2 | 0.7 |
Completeness [%] | 99.5 | 97.5 | 99.8 |
Redundancy | 3.4 | 3.3 | 3.5 |
CC(1/2) | 0.999 | 0.999 | 0.358 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 3350, magnesium chloride |