7APQ
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-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 | 2017-02-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.820, 54.610, 56.460 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.090 |
| R-factor | 0.1829 |
| Rwork | 0.181 |
| R-free | 0.21470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3o5q |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.888 |
| 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] | 39.253 | 39.253 | 1.108 |
| High resolution limit [Å] | 1.090 | 2.958 | 1.090 |
| Rmerge | 0.121 | 0.111 | 0.409 |
| Rmeas | 0.141 | 0.129 | 0.481 |
| Rpim | 0.069 | 0.063 | 0.247 |
| Total number of observations | 183117 | 9617 | 8458 |
| Number of reflections | 53572 | 2753 | 2660 |
| <I/σ(I)> | 6.1 | 9.8 | 2.3 |
| Completeness [%] | 97.9 | 93.4 | 97.5 |
| Redundancy | 3.4 | 3.5 | 3.2 |
| CC(1/2) | 0.985 | 0.978 | 0.824 |
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 HEPES-NaOH pH 7.5 |
