3RIH
Crystal structure of a putative short chain dehydrogenase or reductase from Mycobacterium abscessus
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-24 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 208.550, 208.550, 94.670 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.150 |
| R-factor | 0.1555 |
| Rwork | 0.154 |
| R-free | 0.17810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pk0 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.305 |
| 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 | 2.210 | |
| High resolution limit [Å] | 2.150 | 9.620 | 2.150 |
| Rmerge | 0.119 | 0.030 | 0.543 |
| Number of reflections | 113051 | 1429 | 8232 |
| <I/σ(I)> | 16.32 | 43.87 | 4.04 |
| Completeness [%] | 99.9 | 99 | 99.9 |
| Redundancy | 10.6 | 8.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | MyabA.01365.a.A1 PS00935 at 68.8 mg/mL against JCSG+ B12: 0.2 M potassium citrate, 20% PEG 3350 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 219942b12, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
