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 |