4W9Q
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-08-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.044, 54.638, 56.779 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.080 |
| R-factor | 0.1518 |
| Rwork | 0.151 |
| R-free | 0.16920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3o5q |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.720 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.2.25) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 56.779 | 56.779 | 1.140 |
| High resolution limit [Å] | 1.080 | 3.410 | 1.080 |
| Rmerge | 0.062 | 0.042 | 0.350 |
| Rmeas | 0.072 | ||
| Rpim | 0.037 | 0.027 | 0.204 |
| Total number of observations | 192898 | 6545 | 28109 |
| Number of reflections | 53393 | ||
| <I/σ(I)> | 10.5 | 27.1 | 3.2 |
| Completeness [%] | 94.2 | 98.4 | 91.5 |
| Redundancy | 3.6 | 3.4 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 37 % PEG-3350, 8 % DMSO, 2 mM ligand, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5 |
