5CTJ
Structure of a single tryptophan mutant of Acetobacter aceti PurE containing 5-fluorotryptophan
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 | 2015-07-12 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 98.764, 98.764, 165.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.668 - 1.928 |
| R-factor | 0.1425 |
| Rwork | 0.141 |
| R-free | 0.16890 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ycb |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.006 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.960 |
| High resolution limit [Å] | 1.928 | 1.928 |
| Rmerge | 0.416 | |
| Number of reflections | 31081 | |
| <I/σ(I)> | 48.56 | 5.21 |
| Completeness [%] | 99.7 | 95.4 |
| Redundancy | 11.4 | 10.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 295 | 31% PEG 4000, 200 mM lithium sulfate, 100 mM Tris-HCl |
