4W9O
The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-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 | 2013-04-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 72.704, 50.586, 68.953 |
Unit cell angles | 90.00, 115.54, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.270 |
R-factor | 0.1413 |
Rwork | 0.139 |
R-free | 0.17750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3o5q |
RMSD bond length | 0.010 |
RMSD bond angle | 1.526 |
Data reduction software | XDS |
Data scaling software | Aimless (0.1.27) |
Phasing software | MOLREP (10.2.35) |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.060 | 40.060 | 1.290 |
High resolution limit [Å] | 1.270 | 6.960 | 1.270 |
Rmerge | 0.061 | 0.032 | 0.636 |
Rpim | 0.036 | 0.018 | 0.385 |
Total number of observations | 219497 | 1485 | 10023 |
Number of reflections | 59102 | ||
<I/σ(I)> | 10.5 | 36.5 | 1.9 |
Completeness [%] | 99.3 | 99.6 | 96.1 |
Redundancy | 3.7 | 3.8 | 3.6 |
CC(1/2) | 0.999 | 0.998 | 0.636 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 34 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5 |