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 |