6XHF
Structure of Phenylalanyl-5'-O-adenosine phosphoramidate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-07-10 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.97872 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 100.102, 32.500, 72.945 |
| Unit cell angles | 90.00, 90.42, 90.00 |
Refinement procedure
| Resolution | 30.930 - 1.450 |
| R-factor | 0.1965 |
| Rwork | 0.195 |
| R-free | 0.23110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | One molecule from PDB ID 1AFK |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.668 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.500 |
| High resolution limit [Å] | 1.450 | 3.120 | 1.450 |
| Rmerge | 0.077 | 0.043 | 1.718 |
| Rmeas | 0.083 | 0.046 | 1.937 |
| Rpim | 0.031 | 0.017 | 0.869 |
| Total number of observations | 271958 | ||
| Number of reflections | 41463 | 4379 | 3803 |
| <I/σ(I)> | 9.2 | ||
| Completeness [%] | 98.0 | 99.6 | 90.5 |
| Redundancy | 6.6 | 7.1 | 4.1 |
| CC(1/2) | 0.999 | 0.314 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | PROTEIN WAS CRYSTALLIZED FROM 25% PEG 3350, 20 MM SODIUM CITRATE, PH 5.5 Phenylalanyl-O5'-adenosine phosphoramidate was soaked into the crystals using a stock solution of 100 mM, to achieve ~35 mM in the soaking solution |
