3NYP
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 | 2009-08-09 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9702 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 57.800, 44.460, 28.140 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.990 - 1.179 |
R-factor | 0.1658 |
Rwork | 0.165 |
R-free | 0.18810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1l1h |
RMSD bond length | 0.024 |
RMSD bond angle | 2.125 |
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] | 21.990 | 20.748 | 1.240 |
High resolution limit [Å] | 1.180 | 3.730 | 1.180 |
Rmerge | 0.051 | 0.032 | 0.120 |
Total number of observations | 1714 | 11991 | |
Number of reflections | 23982 | ||
<I/σ(I)> | 15.5 | 17.8 | 5.7 |
Completeness [%] | 97.7 | 68.3 | 97.8 |
Redundancy | 3.6 | 2.8 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 285.15 | The 5 Ul drop contained 1.2 mM quadruplex DNA, 1.2 mM ligand, 4% MPD, 4 mM potassium chloride, 4 mM magnesium chloride, 4 mM sodium chloride, 4 mM lithium sulphate, 3.2 mM spermine.4HCl and 16 mM potassium cacodylate buffer at pH 6.5. This was equilibrated against a reservoir well solution of 500 Ul of 45% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 285.15K |