8CHP
The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfinyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
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 | 2022-09-10 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.918400 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.306, 54.452, 56.405 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.761 - 1.000 |
Rwork | 0.175 |
R-free | 0.18710 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.903 |
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] | 42.310 | 42.310 | 1.020 |
High resolution limit [Å] | 1.000 | 5.480 | 1.000 |
Rmerge | 0.031 | 0.023 | 0.363 |
Rmeas | 0.037 | 0.026 | 0.430 |
Rpim | 0.019 | 0.013 | 0.226 |
Number of reflections | 71074 | 515 | 3475 |
<I/σ(I)> | 26.3 | ||
Completeness [%] | 100.0 | ||
Redundancy | 7 | 6.8 | 6.8 |
CC(1/2) | 1.000 | 0.999 | 0.923 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 32% PEG3350, 0.2 M ammonium acetate, 0.1M HEPES-NaOH pH 7.5 |