4DAQ
Crystal structure of an intramolecular human telomeric DNA G-quadruplex 21-mer bound by the naphthalene diimide compound BMSG-SH-3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-12-16 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 50.510, 50.510, 51.720 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.690 - 2.754 |
| R-factor | 0.21555 |
| Rwork | 0.212 |
| R-free | 0.27531 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sc8 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.588 |
| Data reduction software | xia2 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.860 | 2.760 |
| High resolution limit [Å] | 2.690 | 2.690 |
| Rmerge | 0.047 | 0.613 |
| Number of reflections | 2284 | |
| <I/σ(I)> | 24.8 | 2.9 |
| Completeness [%] | 99.2 | 100 |
| Redundancy | 7.3 | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 285 | 15% PEG400, 150 mM sodium chloride and 50 mM sodium cacodylate (pH 6.5), VAPOR DIFFUSION, HANGING DROP, temperature 285K |
