2OTJ
13-deoxytedanolide bound to the large subunit of Haloarcula marismortui
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-11-20 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.02 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 211.738, 299.519, 573.593 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.700 - 2.900 |
| Rwork | 0.193 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1s72 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.000 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.920 |
| High resolution limit [Å] | 2.850 | 6.860 | 2.850 |
| Rmerge | 0.163 | 0.092 | |
| Number of reflections | 422741 | ||
| <I/σ(I)> | 7.1 | ||
| Completeness [%] | 99.9 | 99.7 | 98.5 |
| Redundancy | 7 | 6.9 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 292 | PEG 6000, KCl, NH4Cl, MGCl2, KAcetate, pH 5.8, vapor diffusion, sitting drop, temperature 292K |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 292 | PEG 6000, KCl, NH4Cl, MGCl2, KAcetate, pH 5.8, vapor diffusion, sitting drop, temperature 292K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | PEG 6000 | ||
| 2 | 1 | 1 | KCl | ||
| 3 | 1 | 1 | NH4Cl | ||
| 4 | 1 | 1 | MGCl2 | ||
| 5 | 1 | 1 | H2O | ||
| 6 | 1 | 2 | PEG 6000 | ||
| 7 | 1 | 2 | KCl | ||
| 8 | 1 | 2 | NH4Cl | ||
| 9 | 1 | 2 | MGCl2 |
