3QSS
Crystal structure for the MSOX.chloride.MTA ternary complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-10-27 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.976, 69.478, 72.747 |
| Unit cell angles | 90.00, 92.33, 90.00 |
Refinement procedure
| Resolution | 29.730 - 1.850 |
| R-factor | 0.208 |
| Rwork | 0.208 |
| R-free | 0.23600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1L9F |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.600 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP (from ccp4) |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.510 | 1.920 |
| High resolution limit [Å] | 1.850 | 2.330 | 1.850 |
| Rmerge | 0.081 | 0.120 | 0.549 |
| Number of reflections | 56973 | ||
| <I/σ(I)> | 19.4 | 16.1 | 3.7 |
| Completeness [%] | 94.7 | 96.2 | 92.6 |
| Redundancy | 7.2 | 7.4 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | 1.9 M Na/K phosphate, then the crystal was soaked with 12 mM MTA and 2.5 M NaCl, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
