3U3O
Crystal structure of Human SULT1A1 bound to PAP and two 3-Cyano-7-hydroxycoumarin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-09-20 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.933 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 72.180, 123.130, 44.240 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 62.269 - 2.000 |
R-factor | 0.17811 |
Rwork | 0.176 |
R-free | 0.21051 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.025 |
RMSD bond angle | 1.971 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 62.269 | 18.800 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.093 | 0.136 | |
Number of reflections | 25600 | ||
<I/σ(I)> | 10.3 | 6.4 | 3.7 |
Completeness [%] | 93.6 | 81.2 | 86.6 |
Redundancy | 4.1 | 3.8 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 293 | Magnesium chloride, BIS-TRIS, Polyethylene glycol 3,350, pH 6.5, vapor diffusion, temperature 293K |