6EVV
X-ray structure of the complex between human alpha thrombin and NU172, a duplex/quadruplex 26-mer DNA aptamer, in the presence of potassium ions.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-01-08 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 67.875, 113.595, 208.034 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 104.020 - 2.500 |
R-factor | 0.1708 |
Rwork | 0.169 |
R-free | 0.20540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ppb |
RMSD bond length | 0.008 |
RMSD bond angle | 1.482 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
High resolution limit [Å] | 2.500 | 5.380 | 2.500 |
Rmerge | 0.079 | 0.041 | 0.317 |
Rmeas | 0.087 | 0.045 | 0.371 |
Rpim | 0.036 | 0.019 | 0.187 |
Total number of observations | 142758 | ||
Number of reflections | 26684 | 2983 | 1796 |
<I/σ(I)> | 14.7 | ||
Completeness [%] | 93.8 | 99 | 64.7 |
Redundancy | 5.3 | 5.5 | 3.1 |
CC(1/2) | 0.999 | 0.859 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | Tacsimate 50 % v/v, pH 7.0 |