8CCD
The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-18 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.918400 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.556, 48.123, 57.156 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.105 - 2.100 |
Rwork | 0.225 |
R-free | 0.27220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tw7 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.825 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.560 | 45.560 | 2.160 |
High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
Rmerge | 0.078 | 0.022 | 0.740 |
Rmeas | 0.093 | 0.027 | 0.875 |
Rpim | 0.050 | 0.014 | 0.462 |
Number of reflections | 7751 | 131 | 624 |
<I/σ(I)> | 12.8 | ||
Completeness [%] | 99.9 | ||
Redundancy | 6.1 | 4.8 | 6.5 |
CC(1/2) | 0.999 | 1.000 | 0.871 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate |