8TC6
Sequence specific (AATT and TGTCA) orientation of netropsin and ImPyPy molecules at two unique minor groove binding sites within a self-assembled 3D DNA lattice (4x5)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-23 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 67.921, 67.921, 65.476 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.760 - 2.450 |
R-factor | 0.2732 |
Rwork | 0.272 |
R-free | 0.29420 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.834 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
High resolution limit [Å] | 2.450 | 6.650 | 2.450 |
Rmerge | 0.063 | 0.048 | 1.396 |
Rmeas | 0.066 | 0.051 | 1.439 |
Rpim | 0.016 | 0.015 | 0.346 |
Number of reflections | 6739 | 381 | 328 |
<I/σ(I)> | 7.3 | ||
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 18.6 | 17.1 | 16.6 |
CC(1/2) | 1.000 | 0.991 | 0.781 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.5 mL of 0.05 M Na cacodylate pH 7.0 with 9 mM MgCl2, 2.25 mM spermine, 1.8 mM CoH18N6, 0.9 mM spermidine, and 5% PEG 400 was added to the reservoir with 2 uL added to the drop containing 4 uL of DNA stock. |