6GN7
X-ray structure of the complex between human alpha thrombin and NU172, a duplex/quadruplex 26-mer DNA aptamer, in the presence of sodium ions.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-25 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9677 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 67.330, 120.690, 208.940 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 104.510 - 2.800 |
R-factor | 0.1611 |
Rwork | 0.159 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ppb |
RMSD bond length | 0.006 |
RMSD bond angle | 1.178 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.6.2) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 104.510 | 64.080 | 2.950 |
High resolution limit [Å] | 2.800 | 8.850 | 2.800 |
Rmerge | 0.074 | 0.039 | 0.368 |
Rmeas | 0.086 | 0.046 | 0.425 |
Rpim | 0.042 | 0.022 | 0.208 |
Number of reflections | 21199 | 753 | 3047 |
<I/σ(I)> | 12.4 | ||
Completeness [%] | 99.0 | 99 | 99.4 |
Redundancy | 4 | 4.3 | 4.2 |
CC(1/2) | 0.988 | 0.963 | 0.913 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | Tacsimate 50 % v/v, pH 7.0 |