4JVN
Crystal structure of human estrogen sulfotransferase (SULT1E1) in complex with inactive cofactor PAP and metabolite of brominated flame retardant 3OH BDE47 (3-hydroxyl bromodiphenyl ether)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-08-04 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.676, 96.989, 61.389 |
| Unit cell angles | 90.00, 92.44, 90.00 |
Refinement procedure
| Resolution | 22.389 - 2.050 |
| R-factor | 0.1871 |
| Rwork | 0.185 |
| R-free | 0.23550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g3m |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.913 |
| 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 | 2.120 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Number of reflections | 45316 | |
| <I/σ(I)> | 9.3 | 2.3 |
| Completeness [%] | 98.5 | 89.5 |
| Redundancy | 5.7 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1 M MES, pH 6.0, 17-22% PEG8000, VAPOR DIFFUSION, HANGING DROP, temperature 293KK |
