5W4B
The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9765 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 94.511, 406.464, 186.724 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.650 |
R-factor | 0.2015 |
Rwork | 0.199 |
R-free | 0.24050 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.269 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.700 |
High resolution limit [Å] | 2.650 | 7.190 | 2.650 |
Rmerge | 0.237 | 0.055 | 0.959 |
Rmeas | 0.256 | 0.059 | 1.034 |
Rpim | 0.094 | 0.022 | 0.385 |
Total number of observations | 754661 | ||
Number of reflections | 104368 | ||
<I/σ(I)> | 3.6 | ||
Completeness [%] | 99.4 | 99.8 | 98.9 |
Redundancy | 7.2 | 7 | 7.1 |
CC(1/2) | 1.000 | 0.830 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 8-12% PEG8000, 0.12 M ethylene glycol, 0.1 M Tris(base):Bicine, pH 8.5 |