5DIU
The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid
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 | 2012-12-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.03679 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.029, 48.414, 56.852 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.300 |
| R-factor | 0.1462 |
| Rwork | 0.144 |
| R-free | 0.18520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3o5q |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.374 |
| Data reduction software | XDS (September 26, 2012) |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | MOLREP (10.2.35) |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.414 | 48.414 | 1.370 |
| High resolution limit [Å] | 1.301 | 4.110 | 1.300 |
| Rmerge | 0.029 | 1.043 | |
| Rmeas | 0.060 | ||
| Rpim | 0.020 | 0.011 | 0.431 |
| Total number of observations | 259151 | 8779 | 32163 |
| Number of reflections | 31101 | ||
| <I/σ(I)> | 15.7 | 51 | 1.7 |
| Completeness [%] | 99.5 | 99.7 | 97 |
| Redundancy | 8.3 | 7.9 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 10 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5 |
