7APW
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-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 | 2015-06-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.72933 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.906, 54.933, 56.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 0.890 |
| R-factor | 0.1251 |
| Rwork | 0.124 |
| R-free | 0.14350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | pdbid 3O5Q |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.335 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.1.27) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.910 | 41.910 | 0.900 |
| High resolution limit [Å] | 0.890 | 4.860 | 0.890 |
| Rmerge | 0.114 | 0.123 | 0.250 |
| Rmeas | 0.119 | 0.128 | 0.305 |
| Rpim | 0.035 | 0.037 | 0.171 |
| Total number of observations | 659976 | 8505 | 2675 |
| Number of reflections | 91415 | 737 | 1145 |
| <I/σ(I)> | 13.7 | 23.8 | 2.4 |
| Completeness [%] | 89.5 | 100 | 23.1 |
| Redundancy | 7.2 | 11.5 | 2.3 |
| CC(1/2) | 0.995 | 0.990 | 0.896 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 36 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5 |
