8PDF
FKBP12 in complex with PROTAC 6a2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-17 |
Detector | DECTRIS PILATUS3 S 2M |
Wavelength(s) | 0.918400 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 65.993, 36.506, 44.217 |
Unit cell angles | 90.00, 102.19, 90.00 |
Refinement procedure
Resolution | 31.791 - 1.200 |
Rwork | 0.152 |
R-free | 0.17560 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.017 |
RMSD bond angle | 1.969 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0411) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.220 | 43.220 | 1.220 |
High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
Rmerge | 0.055 | 0.039 | 1.318 |
Rmeas | 0.066 | 0.046 | 1.599 |
Rpim | 0.036 | 0.025 | 0.892 |
Number of reflections | 32330 | 220 | 1625 |
<I/σ(I)> | 11.7 | ||
Completeness [%] | 99.9 | ||
Redundancy | 6.3 | 5.8 | 6 |
CC(1/2) | 0.999 | 0.998 | 0.625 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.36 Na/K tartrate, 0.2M ammonium citrate, 0.1M MES pH 6.5 |