3CE6
Crystal structure of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with NAD and adenosine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2005-03-04 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 97.040, 112.133, 100.234 |
| Unit cell angles | 90.00, 92.41, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.600 |
| R-factor | 0.202 |
| Rwork | 0.200 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1li4 |
| RMSD bond length | 0.031 |
| RMSD bond angle | 2.394 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.540 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.049 | 0.682 |
| Number of reflections | 308888 | |
| <I/σ(I)> | 13.1 | 1.48 |
| Completeness [%] | 94.9 | 73.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 291.5 | 20% PEG 1000, 200 mM Imidazole pH 8.0, 100 mM Calcium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 291.5K |
