5TVY
Computationally Designed Fentanyl Binder - Fen49
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 | 2016-02-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.75141 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.380, 79.568, 54.459 |
Unit cell angles | 90.00, 101.38, 90.00 |
Refinement procedure
Resolution | 44.333 - 1.000 |
R-factor | 0.1082 |
Rwork | 0.108 |
R-free | 0.12150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Fen49 Computational Design with residues 63 85-95 and 116-122 removed |
RMSD bond length | 0.007 |
RMSD bond angle | 1.058 |
Data reduction software | HKL-2000 (v708c) |
Data scaling software | HKL-2000 (v708c) |
Phasing software | PHASER (2.7.0) |
Refinement software | PHENIX (dev_2841) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.333 | 50.000 | 1.020 |
High resolution limit [Å] | 1.000 | 2.710 | 1.000 |
Rmerge | 0.058 | 0.023 | 0.973 |
Number of reflections | 181340 | ||
<I/σ(I)> | 6.6 | 54.12 | 0.89 |
Completeness [%] | 100.0 | 100 | 99.9 |
Redundancy | 4.5 | 4.7 | 3.7 |
CC(1/2) | 0.999 | 0.557 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 3.5 | 293.15 | 1ul of protein at 20mg/ml mixed with 1ul of mother liquor, plus 0.2ul of a seed stock made from a previous crystallization drop. Crystallization condition is 0.1M Citric Acid pH 3.5, 25% PEG 3350. |