4WKP
Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with 2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-20 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.075 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 72.706, 74.078, 176.328 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.580 |
R-factor | 0.1859 |
Rwork | 0.184 |
R-free | 0.21310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ffs |
RMSD bond length | 0.007 |
RMSD bond angle | 1.330 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.610 |
High resolution limit [Å] | 1.580 | 4.290 | 1.580 |
Rmerge | 0.107 | 0.044 | 0.874 |
Total number of observations | 1005870 | ||
Number of reflections | 128267 | ||
<I/σ(I)> | 7.8 | 2.27 | |
Completeness [%] | 98.4 | 99.8 | 94.3 |
Redundancy | 7.8 | 7.8 | 7.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | Protein (10 mg/mL); Reservoir (0.2 M sodium fluoride and 2.2 M ammonium sulfate); Cryoprotection (20% (v/v) glycerol) |