7NTU
X-ray structure of the complex between human alpha thrombin and two duplex/quadruplex aptamers: NU172 and HD22_27mer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-03-14 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 84.927, 77.616, 95.408 |
| Unit cell angles | 90.00, 103.47, 90.00 |
Refinement procedure
| Resolution | 26.770 - 3.100 |
| R-factor | 0.2027 |
| Rwork | 0.200 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ppb |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.067 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 3.210 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Number of reflections | 22065 | 2150 |
| <I/σ(I)> | 6.6 | 2.2 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 3.7 | 3.7 |
| CC(1/2) | 1.000 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 26% w/v PEG 3350, 0.2 M ammonium acetate and 0.1 M Bis-Tris pH 6.5 |
