4CQJ
Fluorinase substrate flexibility enables last step aqueous and ambient 18F fluorination of a RGD peptide for positron emission tomography
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-01-28 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 110.490, 115.050, 74.970 |
| Unit cell angles | 90.00, 111.63, 90.00 |
Refinement procedure
| Resolution | 76.620 - 2.440 |
| R-factor | 0.17793 |
| Rwork | 0.176 |
| R-free | 0.22211 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rqp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.351 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.600 | 2.500 |
| High resolution limit [Å] | 2.440 | 2.440 |
| Rmerge | 0.080 | 0.710 |
| Number of reflections | 32011 | |
| <I/σ(I)> | 7.4 | 1.8 |
| Completeness [%] | 98.7 | 99 |
| Redundancy | 3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 20% PEG 3350, 0.2M AMMONIUM FORMATE |
