8CCG
The Fk1 domain of FKBP51 in complex with (2R,5S,12S)-12-(thiophen-2-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
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 | 47.821, 48.073, 58.549 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.926 - 1.300 |
Rwork | 0.167 |
R-free | 0.19980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tw7 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.877 |
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] | 48.070 | 48.070 | 1.320 |
High resolution limit [Å] | 1.300 | 7.120 | 1.300 |
Rmerge | 0.034 | 0.014 | 1.519 |
Rmeas | 0.041 | 0.017 | 1.801 |
Rpim | 0.022 | 0.009 | 0.955 |
Number of reflections | 33862 | 258 | 1616 |
<I/σ(I)> | 18 | ||
Completeness [%] | 99.9 | ||
Redundancy | 6.3 | 5.5 | 6.5 |
CC(1/2) | 1.000 | 1.000 | 0.678 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 32% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate |