5TC8
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with methylthio-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) | 1.54178 |
Spacegroup name | P 3 2 1 |
Unit cell lengths | 123.065, 123.065, 44.755 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.000 - 1.800 |
R-factor | 0.1612 |
Rwork | 0.160 |
R-free | 0.18040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1k27 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.504 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
Rmerge | 0.085 | 0.029 | 0.563 |
Total number of observations | 231978 | ||
Number of reflections | 36094 | ||
<I/σ(I)> | 11.6 | 2.61 | |
Completeness [%] | 99.5 | 97.9 | 94 |
Redundancy | 6.4 | 6.6 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | Protein (15 mg/mL); Reservoir (0.2 M magnesium chloride, 0.1 M sodium citrate:citric acid (pH 5.5) and 40% (v/v) PEG 400) |