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 |