3R1I
Crystal structure of a short-chain type dehydrogenase/reductase from Mycobacterium marinum
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-10 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 84.520, 127.910, 105.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.240 - 1.950 |
| R-factor | 0.1655 |
| Rwork | 0.164 |
| R-free | 0.19700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ctm |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.303 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.000 | |
| High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
| Rmerge | 0.060 | 0.024 | 0.430 |
| Number of reflections | 41849 | 529 | 3065 |
| <I/σ(I)> | 19.5 | 58.49 | 3.14 |
| Completeness [%] | 99.4 | 97.8 | 99.4 |
| Redundancy | 5.4 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 289 | MymaA.01365.b.A1 PS00949 at 55 mg/mL against JCSF+ screen condition D6, 0.2 M MgCl2, 0.1 M Tris pH 8.5, 20% PEG 8000 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 220110d6, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
