7AOU
The Fk1 domain of FKBP51 in complex with (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.972422 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.410, 49.460, 59.590 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.800 - 1.160 |
| R-factor | 0.1444 |
| Rwork | 0.143 |
| R-free | 0.17530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3o5q |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.971 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 38.060 | 38.060 | 1.180 |
| High resolution limit [Å] | 1.160 | 6.360 | 1.160 |
| Rmerge | 0.035 | 0.025 | 0.394 |
| Rmeas | 0.050 | 0.035 | 0.557 |
| Rpim | 0.035 | 0.025 | 0.394 |
| Total number of observations | 85193 | 519 | 4191 |
| Number of reflections | 44967 | 327 | 2186 |
| <I/σ(I)> | 9.8 | 25.6 | 2.1 |
| Completeness [%] | 99.8 | 99.8 | 99.3 |
| Redundancy | 1.9 | 1.6 | 1.9 |
| CC(1/2) | 0.998 | 0.997 | 0.551 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 32% PEG-3350, 0.2 M NH4-acetate and HEPES-NaOH pH 7.5 |
