5TVV
Computationally Designed Fentanyl Binder - Fen49* Apo
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2015-07-09 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.976246 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.760, 73.259, 137.558 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.861 - 1.790 |
R-factor | 0.2049 |
Rwork | 0.204 |
R-free | 0.22460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qz3 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.714 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX (dev_2313) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.861 | 50.000 | 1.850 |
High resolution limit [Å] | 1.790 | 3.860 | 1.790 |
Rmerge | 0.110 | 0.031 | |
Number of reflections | 52362 | ||
<I/σ(I)> | 13.528 | 51.553 | 1.538 |
Completeness [%] | 98.5 | 100 | 92.8 |
Redundancy | 7.8 | 8.5 | 5.9 |
CC(1/2) | 1.000 | 0.573 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293.15 | 0.8M sodium phosphate, 0.8M potassium phosphate, 0.1M HEPES pH 7.5 |