3BGI
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 | 2005-07-17 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.908, 65.513, 72.897 |
| Unit cell angles | 90.00, 115.29, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.800 |
| R-factor | 0.18908 |
| Rwork | 0.187 |
| R-free | 0.22071 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.440 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.046 | 0.341 |
| Number of reflections | 49101 | |
| <I/σ(I)> | 31.4 | 4.7 |
| Completeness [%] | 98.5 | 96.6 |
| Redundancy | 4.9 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.7 | 293 | 20% PEG3350, 0.2M potassium sulfate, pH 6.7, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
