8CHK
Human FKBP12 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfonimidoyl)-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 | 2021-09-23 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.918400 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.874, 53.416, 124.974 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.166 - 1.550 |
Rwork | 0.197 |
R-free | 0.23280 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.731 |
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] | 49.166 | 49.120 | 1.580 |
High resolution limit [Å] | 1.550 | 8.480 | 1.550 |
Rmerge | 0.104 | 0.022 | 1.501 |
Rmeas | 0.124 | 0.026 | 1.801 |
Rpim | 0.066 | 0.014 | 0.978 |
Number of reflections | 44140 | 340 | 1971 |
<I/σ(I)> | 10.8 | ||
Completeness [%] | 98.9 | ||
Redundancy | 6.1 | 5.5 | 5.2 |
CC(1/2) | 0.998 | 0.999 | 0.345 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.32M Na-K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5 |