7APT
The Fk1 domain of FKBP51 in complex with ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid
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 | 2017-02-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.920, 54.550, 56.280 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.620 - 1.131 |
| R-factor | 0.1695 |
| Rwork | 0.167 |
| R-free | 0.21550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3o5q |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.200 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.170 | 39.170 | 1.150 |
| High resolution limit [Å] | 1.130 | 3.069 | 1.131 |
| Rmerge | 0.058 | 0.051 | 0.413 |
| Rmeas | 0.067 | 0.060 | 0.513 |
| Rpim | 0.034 | 0.030 | 0.299 |
| Total number of observations | 8009 | 5659 | |
| Number of reflections | 47582 | 2533 | 2136 |
| <I/σ(I)> | 10.2 | 18.9 | 2.2 |
| Completeness [%] | 97.2 | 96.1 | 87.5 |
| Redundancy | 3.2 | 3.2 | 2.6 |
| CC(1/2) | 0.996 | 0.993 | 0.776 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 38% PEG-3340, 0.2 M NH4-acetate and HEPES-NaOH, pH 7.5 |
