7AOT
The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-12-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.82656 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.504, 49.633, 59.903 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 0.850 |
| R-factor | 0.1228 |
| Rwork | 0.122 |
| R-free | 0.13830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | pdbid 3O5Q |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.522 |
| Data reduction software | XDS (VERSION Oct 15, 2015) |
| Data scaling software | Aimless (0.1.27) |
| Phasing software | MOLREP (11.0.05) |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.630 | 49.630 | 0.860 |
| High resolution limit [Å] | 0.850 | 4.650 | 0.850 |
| Rmerge | 0.033 | 0.030 | 0.813 |
| Rmeas | 0.036 | 0.033 | 0.946 |
| Rpim | 0.014 | 0.013 | 0.466 |
| Total number of observations | 630447 | 4900 | 13473 |
| Number of reflections | 111218 | 815 | 4072 |
| <I/σ(I)> | 22.1 | 68.5 | 1.4 |
| Completeness [%] | 97.1 | 99.6 | 72.4 |
| Redundancy | 5.7 | 6 | 3.3 |
| CC(1/2) | 0.999 | 0.999 | 0.537 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 38 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5 |
