5VNP
X-ray crystal structure of Halotag bound to the P1 benzoxadiazole fluorogenic ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-08-22 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.272, 69.481, 88.950 |
| Unit cell angles | 90.00, 95.82, 90.00 |
Refinement procedure
| Resolution | 44.000 - 2.230 |
| R-factor | 0.1991 |
| Rwork | 0.198 |
| R-free | 0.22860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uy1 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.974 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.290 |
| High resolution limit [Å] | 2.230 | 6.100 | 2.230 |
| Rmerge | 0.141 | 0.037 | 0.616 |
| Rmeas | 0.164 | 0.044 | 0.722 |
| Rpim | 0.084 | 0.023 | 0.374 |
| Total number of observations | 99216 | ||
| Number of reflections | 26164 | ||
| <I/σ(I)> | 5 | ||
| Completeness [%] | 99.9 | 99.6 | 100 |
| Redundancy | 3.8 | 3.6 | 3.7 |
| CC(1/2) | 0.998 | 0.777 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 6.5 | 293 | PEG 8000, Sodium Acetate, Sodium Cacodylate |
