8PPZ
Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-26 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.976260 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 39.912, 64.680, 93.349 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.718 - 1.850 |
Rwork | 0.192 |
R-free | 0.23830 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.661 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0415) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 93.350 | 93.350 | 1.890 |
High resolution limit [Å] | 1.850 | 9.060 | 1.850 |
Rmerge | 0.106 | 0.048 | 1.367 |
Rmeas | 0.115 | 0.052 | 1.487 |
Rpim | 0.044 | 0.019 | 0.579 |
Number of reflections | 20522 | 237 | 1279 |
<I/σ(I)> | 15.2 | ||
Completeness [%] | 96.0 | ||
Redundancy | 12.8 | 10.6 | 12.4 |
CC(1/2) | 0.999 | 0.999 | 0.806 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 10% PEG8000, 0.1 M HEPES pH 7.5, 0.2 M calcium actetate |