4J5I
Crystal structure of an alpha-ketoglutarate-dependent taurine dioxygenase from Mycobacterium smegmatis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-09-08 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.010, 166.680, 99.720 |
| Unit cell angles | 90.00, 90.57, 90.00 |
Refinement procedure
| Resolution | 49.400 - 2.600 |
| R-factor | 0.2122 |
| Rwork | 0.211 |
| R-free | 0.23450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3r1j |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.251 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.5.1) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.670 |
| High resolution limit [Å] | 2.600 | 11.630 | 2.600 |
| Rmerge | 0.113 | 0.040 | 0.393 |
| Number of reflections | 76380 | 835 | 5648 |
| <I/σ(I)> | 10.33 | 25.61 | 3.68 |
| Completeness [%] | 99.0 | 93 | 99.1 |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289 | MysmA.01188.a.A1 PS00650 at 20 mg/mL against Morpheus condition A2, 10% PEG 8000, 20% ethylene glycol, 30 mM MgCl, 30 mM CaCl2, 0.1 M MES/imidazole pH 6.5, crystal tracking ID 233128a2, unique puck ID oqa0-7, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
