6SAF
The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate
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 | 42.555, 50.334, 62.776 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.050 |
R-factor | 0.194 |
Rwork | 0.190 |
R-free | 0.27310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdbid 3O5Q |
RMSD bond length | 0.014 |
RMSD bond angle | 1.857 |
Data reduction software | XDS (VERSION January 10, 2014) |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP (11.0.05) |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.270 | 50.334 | 2.160 |
High resolution limit [Å] | 2.050 | 6.480 | 2.050 |
Rmerge | 0.036 | 0.597 | |
Rmeas | 0.072 | 0.041 | 0.660 |
Rpim | 0.031 | 0.019 | 0.278 |
Total number of observations | 47289 | 1461 | 6794 |
Number of reflections | 8890 | 331 | 1253 |
<I/σ(I)> | 13.3 | 34.1 | 2.5 |
Completeness [%] | 99.7 | 98.8 | 99.6 |
Redundancy | 5.3 | 4.4 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 28 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5 |