7JUA
Crystal structure of the second heterocyclization domain of yersiniabactin synthetase at 2.35 A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-04-09 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 89.271, 89.271, 140.058 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.330 - 2.350 |
| R-factor | 0.1737 |
| Rwork | 0.172 |
| R-free | 0.21170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jtj |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.563 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.430 |
| High resolution limit [Å] | 2.350 | 5.060 | 2.350 |
| Rmerge | 0.142 | 0.057 | 0.853 |
| Rmeas | 0.148 | 0.060 | 0.890 |
| Rpim | 0.043 | 0.018 | 0.252 |
| Total number of observations | 285604 | ||
| Number of reflections | 24196 | 2584 | 2349 |
| <I/σ(I)> | 19.2 | 2.9 | |
| Completeness [%] | 99.3 | 97.5 | 99.3 |
| Redundancy | 11.8 | 10.7 | 12.1 |
| CC(1/2) | 0.999 | 0.851 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | HEPES, PEG 3350 |
