8BA6
Structure of the FK1 domain of the FKBP51 G64S variant in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-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 S 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.575, 50.420, 59.073 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.554 - 1.100 |
Rwork | 0.140 |
R-free | 0.16040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7awf |
RMSD bond length | 0.013 |
RMSD bond angle | 1.770 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.350 | 38.350 | 1.120 |
High resolution limit [Å] | 1.100 | 6.020 | 1.100 |
Rmerge | 0.052 | 0.018 | 0.781 |
Rmeas | 0.061 | 0.021 | 0.920 |
Rpim | 0.032 | 0.011 | 0.483 |
Number of reflections | 50803 | 386 | 2340 |
<I/σ(I)> | 16.5 | ||
Completeness [%] | 95.2 | ||
Redundancy | 6.6 | 5.9 | 6.7 |
CC(1/2) | 1.000 | 0.999 | 0.745 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 30% PEG3350 0.2M ammonium acetate 0.1 M HEPES-NaOH pH 7.5 |