4YNB
Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with pyrazinylthio-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 | 2014-08-28 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.075 |
Spacegroup name | I 4 3 2 |
Unit cell lengths | 157.512, 157.512, 157.512 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.000 |
R-factor | 0.1763 |
Rwork | 0.175 |
R-free | 0.19520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ffs |
RMSD bond length | 0.010 |
RMSD bond angle | 1.452 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.930 |
High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
Rmerge | 0.146 | 0.066 | 0.719 |
Total number of observations | 841660 | ||
Number of reflections | 26571 | ||
<I/σ(I)> | 6.6 | ||
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 31.7 | 32.3 | 23.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | Protein (10 mg/mL); Reservoir (0.2 M di-sodium phosphate and 2.2 M ammonium sulfate); Cryoprotection (20% (v/v) glycerol) |