7APS
The Fk1 domain of FKBP51 in complex with (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid
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 | 2016-01-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.827 |
| Spacegroup name | P 1 |
| Unit cell lengths | 34.811, 39.924, 43.546 |
| Unit cell angles | 74.06, 76.11, 74.05 |
Refinement procedure
| Resolution | 30.000 - 0.940 |
| R-factor | 0.1421 |
| Rwork | 0.141 |
| R-free | 0.16530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3o5q |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.28) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.420 | 37.420 | 0.950 |
| High resolution limit [Å] | 0.940 | 5.140 | 0.940 |
| Rmerge | 0.034 | 0.030 | 0.884 |
| Rmeas | 0.039 | 0.035 | 1.068 |
| Rpim | 0.020 | 0.018 | 0.593 |
| Total number of observations | 435391 | 3073 | 16132 |
| Number of reflections | 119854 | 832 | 5203 |
| <I/σ(I)> | 16.3 | 49.6 | 1.2 |
| Completeness [%] | 85.9 | 97.3 | 76 |
| Redundancy | 3.6 | 3.7 | 3.1 |
| CC(1/2) | 0.999 | 0.998 | 0.656 |
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 HEPES-NaOH, pH 7.5 |
