3NZ7
A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine ligand containing bis-3-fluoropyrrolidine end side chains
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 105 |
Detector technology | CCD |
Collection date | 2010-02-01 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9702 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 55.574, 42.704, 26.995 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 7.805 - 1.100 |
R-factor | 0.1389 |
Rwork | 0.138 |
R-free | 0.15920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1l1h |
RMSD bond length | 0.015 |
RMSD bond angle | 1.960 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER |
Refinement software | PHENIX (1.6.1_357) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 7.952 | 7.961 | 1.160 |
High resolution limit [Å] | 1.100 | 3.480 | 1.100 |
Rmerge | 0.073 | 0.062 | 0.087 |
Total number of observations | 2640 | 18851 | |
Number of reflections | 25994 | ||
<I/σ(I)> | 25.4 | 10 | 6.8 |
Completeness [%] | 97.1 | 43.3 | 98.8 |
Redundancy | 9.5 | 6.2 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 285.15 | The 4 ul drop contained 0.75 mM quadruplex DNA, 0.75 mM ligand, 10 % MPD, 12.5 mM magnesium chloride, 12.5 mM spermine.4HCl and 10 mM potassium cacodylate buffer at pH 6.5. This was equilibrated against a reservoir well solution of 600 ul of 30% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 285.15K |