3LMY
The Crystal Structure of beta-hexosaminidase B in complex with Pyrimethamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-30 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 113.898, 113.898, 397.427 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.900 - 2.800 |
| R-factor | 0.197 |
| Rwork | 0.194 |
| R-free | 0.25200 |
| Structure solution method | Isomorphous replacement |
| Starting model (for MR) | 1nou |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.882 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CCP4 |
| Refinement software | REFMAC (5.5.0055) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.900 | 2.890 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.174 | 0.501 |
| Number of reflections | 35710 | |
| <I/σ(I)> | 14 | 2.1 |
| Completeness [%] | 92.1 | 87.5 |
| Redundancy | 8.1 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 50% ammonium sulfate, 50mM potassium phosphate, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
