4JVM
Crystal structure of human estrogen sulfotransferase (SULT1E1) in complex with inactive cofactor PAP and brominated flame retardant TBBPA (tetrabromobisphenol A)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12-04 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.566, 97.437, 61.779 |
| Unit cell angles | 90.00, 91.98, 90.00 |
Refinement procedure
| Resolution | 27.167 - 1.994 |
| R-factor | 0.1851 |
| Rwork | 0.183 |
| R-free | 0.23040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g3m |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.045 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 1.994 | 1.994 |
| Number of reflections | 49762 | |
| <I/σ(I)> | 13.2 | 2 |
| Completeness [%] | 99.0 | 93.7 |
| Redundancy | 6.1 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES, pH 7.5, 18-24% w/v PEG8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
