3TL3
Structure of a short-chain type dehydrogenase/reductase from Mycobacterium ulcerans
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-11 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 54.946, 73.245, 109.553 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.850 |
| R-factor | 0.1788 |
| Rwork | 0.177 |
| R-free | 0.20450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uay |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.342 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
| Rmerge | 0.082 | 0.055 | 0.435 |
| Number of reflections | 38385 | ||
| <I/σ(I)> | 11.7 | ||
| Completeness [%] | 99.5 | 99.3 | 99 |
| Redundancy | 4.8 | 4.5 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | 25.7 mg/mL MyulA.00554.a.A1 PS00974. 0.1 M MMT buffer, pH 8.0, 25% PEG1500, cryoprotection 20% ethylene glycol , VAPOR DIFFUSION, SITTING DROP, temperature 289K |
