5CMX
X-ray structure of the complex between human alpha thrombin and a duplex/quadruplex 31-mer DNA aptamer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-07-23 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 77.319, 124.420, 40.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.670 - 2.980 |
| R-factor | 0.169 |
| Rwork | 0.166 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dii |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.719 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.000 | 3.110 |
| High resolution limit [Å] | 2.980 | 2.980 |
| Rmerge | 0.134 | 0.558 |
| Number of reflections | 7828 | |
| <I/σ(I)> | 7.3 | 2.3 |
| Completeness [%] | 90.1 | 85.5 |
| Redundancy | 3.2 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.2 M sodium malonate pH 7, 18 % PEG 3350 |
