3BGD
Thiopurine S-Methyltransferase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-03-23 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97912 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.890, 69.780, 72.229 |
| Unit cell angles | 90.00, 115.78, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.000 |
| R-factor | 0.21158 |
| Rwork | 0.209 |
| R-free | 0.26209 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.461 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 36877 | |
| <I/σ(I)> | 3.5 | |
| Completeness [%] | 96.9 | 83.6 |
| Redundancy | 2.9 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 20-22% PEG 3350, 0.15M malic acid, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K |
