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 |