5OW1
X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-30 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.660, 64.410, 100.160 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.260 - 2.050 |
R-factor | 0.1816 |
Rwork | 0.180 |
R-free | 0.21150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bv5 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.010 |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.8) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 64.410 | 64.410 | 2.110 |
High resolution limit [Å] | 2.050 | 8.940 | 2.050 |
Rmerge | 0.117 | 0.025 | 0.531 |
Rmeas | 0.126 | 0.027 | 0.574 |
Rpim | 0.047 | 0.011 | 0.216 |
Total number of observations | 1769 | 11794 | |
Number of reflections | 22086 | 321 | 1703 |
<I/σ(I)> | 17.5 | 60.1 | 4.3 |
Completeness [%] | 100.0 | 98.4 | 100 |
Redundancy | 7 | 5.5 | 6.9 |
CC(1/2) | 0.998 | 0.999 | 0.902 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 26-28% PEG3350, 0.1M Bis-Tris pH5.5, 0.2M Lithium sulfate |