4DRN
EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-03-06 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.900 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.270, 52.537, 57.018 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.069 |
R-factor | 0.1557 |
Rwork | 0.155 |
R-free | 0.17240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3o5q |
RMSD bond length | 0.011 |
RMSD bond angle | 1.600 |
Data scaling software | SCALA (3.2.25) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.057 | 25.057 | 1.130 |
High resolution limit [Å] | 1.069 | 3.380 | 1.070 |
Rmerge | 0.045 | 0.021 | 0.576 |
Total number of observations | 7012 | 31960 | |
Number of reflections | 62752 | ||
<I/σ(I)> | 13.2 | 28.3 | 1.4 |
Completeness [%] | 95.2 | 93 | 91.4 |
Redundancy | 3.7 | 3.3 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 293 | 37.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10 % DMSO, vapor diffusion, temperature 293K |