5TZO
Computationally Designed Fentanyl Binder - Fen49*-Complex
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 | 2015-07-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.999878 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.070, 73.250, 136.640 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.870 - 1.670 |
R-factor | 0.1681 |
Rwork | 0.166 |
R-free | 0.20250 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.842 |
Data reduction software | XDS |
Phasing software | PHASER (2.5.6.) |
Refinement software | PHENIX (dev_2463) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.870 | 1.730 |
High resolution limit [Å] | 1.670 | 1.670 |
Rmerge | 0.079 | 0.690 |
Number of reflections | 65282 | |
<I/σ(I)> | 14.2 | 2.1 |
Completeness [%] | 98.9 | 99.9 |
Redundancy | 4.3 | 4.4 |
CC(1/2) | 0.690 |
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 |