4XHF
Crystal structure of Shewanella oneidensis NqrC
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.914, 93.476, 71.139 |
| Unit cell angles | 90.00, 100.24, 90.00 |
Refinement procedure
| Resolution | 33.713 - 1.760 |
| R-factor | 0.1684 |
| Rwork | 0.166 |
| R-free | 0.20160 |
| Structure solution method | SAD |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.648 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.790 |
| High resolution limit [Å] | 1.760 | 4.780 | 1.760 |
| Rmerge | 0.065 | 0.044 | 0.384 |
| Rmeas | 0.075 | 0.050 | 0.456 |
| Rpim | 0.036 | 0.025 | 0.241 |
| Total number of observations | 370660 | ||
| Number of reflections | 89381 | ||
| <I/σ(I)> | 14.4 | ||
| Completeness [%] | 99.0 | 97.7 | 96.3 |
| Redundancy | 4.1 | 4.2 | 3.4 |
| CC(1/2) | 0.998 | 0.748 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 0.1 M MIB (malonate, imidazole and boric acid), 25% (w/v) PEG 1,500 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 0.1 M MIB (malonate, imidazole and boric acid), 25% (w/v) PEG 1,500 |
| 2 | VAPOR DIFFUSION, HANGING DROP | 9 | 293 | 0.1 M bicine, 0.1 M NaCl, 27% (w/v) PEG 1,500, 20% (v/v) ethylene glycol |
| 2 | VAPOR DIFFUSION, HANGING DROP | 9 | 293 | 0.1 M bicine, 0.1 M NaCl, 27% (w/v) PEG 1,500, 20% (v/v) ethylene glycol |
