5DIV
The Fk1 domain of FKBP51 in complex with the new synthetic ligand (S)-N-(1-carbamoylcyclopentyl)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamide
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 | 2014-07-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97895 |
Spacegroup name | P 63 |
Unit cell lengths | 82.160, 82.160, 50.194 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 1.650 |
R-factor | 0.2626 |
Rwork | 0.261 |
R-free | 0.29670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.513 |
Data reduction software | XDS (January 10, 2014) |
Data scaling software | Aimless (0.1.27) |
Phasing software | MOLREP (11.0.05) |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.080 | 41.080 | 1.680 |
High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
Rmerge | 0.077 | 0.049 | 0.922 |
Rpim | 0.038 | 0.024 | 0.577 |
Total number of observations | 111865 | 771 | 3118 |
Number of reflections | 23142 | ||
<I/σ(I)> | 12.1 | 32.1 | 1.3 |
Completeness [%] | 99.1 | 97.1 | 89.6 |
Redundancy | 4.8 | 5.1 | 3 |
CC(1/2) | 0.998 | 0.997 | 0.559 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 16 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5 |