5OBK
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-02-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97857 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.819, 54.915, 56.745 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.000 |
R-factor | 0.1198 |
Rwork | 0.119 |
R-free | 0.13560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdbid 3O5Q |
RMSD bond length | 0.014 |
RMSD bond angle | 1.790 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.462 | 33.665 | 1.050 |
High resolution limit [Å] | 0.940 | 3.160 | 1.000 |
Rmerge | 0.037 | 0.292 | |
Rmeas | 0.045 | 0.042 | 0.362 |
Rpim | 0.021 | 0.020 | 0.208 |
Number of reflections | 68012 | ||
<I/σ(I)> | 17.6 | 14.3 | 2.6 |
Completeness [%] | 95.4 | 99.1 | 74.7 |
Redundancy | 3.9 | 4.2 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 30 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5 |