3U3M
Crystal structure of Human SULT1A1 bound to PAP and 3-Cyano-7-hydroxycoumarin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.997 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 72.634, 122.781, 44.764 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.300 |
| R-factor | 0.1957 |
| Rwork | 0.194 |
| R-free | 0.23520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.808 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 6.240 | 2.300 |
| Rmerge | 0.109 | 0.088 | 0.328 |
| Number of reflections | 18809 | ||
| <I/σ(I)> | 17.6 | ||
| Completeness [%] | 99.6 | 99.1 | 96.7 |
| Redundancy | 5.9 | 5.5 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.7 | 293 | Magnesium chloride, BIS-TRIS, Polyethylene glycol 3,350, pH 6.7, vapor diffusion, temperature 293K |
