3ETS
Crystal structure of a bacterial arylsulfate sulfotransferase catalytic intermediate with 4-methylumbelliferone bound in the active site
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2008-04-15 |
Detector | PSI PILATUS 6M |
Spacegroup name | P 32 1 2 |
Unit cell lengths | 181.830, 181.830, 100.660 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.430 - 2.400 |
R-factor | 0.175 |
Rwork | 0.175 |
R-free | 0.21600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3elq |
RMSD bond length | 0.017 |
RMSD bond angle | 1.376 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.3) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.000 | 2.530 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.143 | 0.550 |
Number of reflections | 102818 | |
<I/σ(I)> | 8.8 | 3.7 |
Completeness [%] | 99.7 | 100 |
Redundancy | 7.6 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 1.8M lithium sulfate, 0.1M sodium cacodylate, pH 6.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K |