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 |