3THI
THIAMINASE I FROM BACILLUS THIAMINOLYTICUS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 1994-11-01 |
| Detector | PRINCETON 2K |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.500, 117.500, 36.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.000 |
| R-factor | 0.205 |
| Rwork | 0.205 |
| R-free | 0.25600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | RM TEMP STRUCTURE 2THI |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.350 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (3.842) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.056 * | 0.113 * |
| Number of reflections | 23741 | |
| <I/σ(I)> | 19.4 | 7.8 |
| Completeness [%] | 89.0 | 52.2 |
| Redundancy | 6.7 | 1.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 7 * | 0.1M SODIUM ACETATE (PH = 4.6) 0.2M AMMONIUM SULFATE 30% (W/V) PEG2000 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 15 (mg/ml) | |
| 2 | 1 | drop | sodium phosphate | 50 (mM) | |
| 3 | 1 | drop | dithiothreitol | 2 (mM) | |
| 4 | 1 | drop | EDTA | 2 (mM) | |
| 5 | 1 | reservoir | ammonium sulfate | 0.1-0.2 (M) | |
| 6 | 1 | reservoir | sodium acetate | 0.1 (M) | |
| 7 | 1 | reservoir | PEG2000 | 26-32 (%) |
