4XAU
Crystal structure of AtS13 from Actinomadura melliaura
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 | 2014-10-12 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 233.149, 233.149, 460.859 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.953 - 3.001 |
| R-factor | 0.188 |
| Rwork | 0.187 |
| R-free | 0.22010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4RXK |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.197 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 3.050 |
| High resolution limit [Å] | 3.000 | 8.090 | 3.000 |
| Rmerge | 0.138 | 0.066 | |
| Rmeas | 0.146 | 0.070 | |
| Rpim | 0.054 | 0.022 | 0.726 |
| Total number of observations | 975827 | ||
| Number of reflections | 95972 | ||
| <I/σ(I)> | 4.1 | ||
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 10.2 | 9.8 | 9.5 |
| CC(1/2) | 0.994 | 0.483 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 3.5 M sodium formate pH 7.0, cryoprotected by adding 20% glycerol |
