8CCE
The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)butanoyl)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 | 46.392, 48.342, 57.276 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.970 - 1.400 |
Rwork | 0.198 |
R-free | 0.23370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tw7 |
RMSD bond length | 0.013 |
RMSD bond angle | 2.001 |
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] | 46.390 | 46.390 | 1.420 |
High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
Rmerge | 0.049 | 0.017 | 1.461 |
Rmeas | 0.059 | 0.020 | 1.750 |
Rpim | 0.031 | 0.010 | 0.948 |
Number of reflections | 25513 | 200 | 1218 |
<I/σ(I)> | 16.8 | ||
Completeness [%] | 98.3 | ||
Redundancy | 6.3 | 5.4 | 6.2 |
CC(1/2) | 1.000 | 1.000 | 0.736 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 22% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate |