3VLL
Crystal Structure Analysis of the Ser305Ala variant of KatG from HALOARCULA MARISMORTUI Complexes with Inhibitor SHA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-04-17 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 150.187, 76.320, 140.235 |
| Unit cell angles | 90.00, 92.32, 90.00 |
Refinement procedure
| Resolution | 48.360 - 2.000 |
| Rwork | 0.247 |
| R-free | 0.27100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.700 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.132 | 0.840 |
| Number of reflections | 105746 | |
| <I/σ(I)> | 13.6 | 0.61 |
| Completeness [%] | 99.2 | 98.4 |
| Redundancy | 3.3 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 1mM SHA, 2.92-3.0M ammonium sulfate, 0.5M potassium chloride, 20mM sodium phosphate, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
