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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 methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsNSLS-II BEAMLINE 17-ID-2
Synchrotron siteNSLS-II
Beamline17-ID-2
Temperature [K]100
Detector technologyPIXEL
Collection date2019-11-23
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.98
Spacegroup nameP 32 2 1
Unit cell lengths67.921, 67.921, 65.476
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution43.760 - 2.450
R-factor0.2732
Rwork0.272
R-free0.29420
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.006
RMSD bond angle0.834
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwarePHENIX ((1.19.2_4158: ???))
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.00050.0002.490
High resolution limit [Å]2.4506.6502.450
Rmerge0.0630.0481.396
Rmeas0.0660.0511.439
Rpim0.0160.0150.346
Number of reflections6739381328
<I/σ(I)>7.3
Completeness [%]100.099.7100
Redundancy18.617.116.6
CC(1/2)1.0000.9910.781
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP2980.5 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.

223532

PDB entries from 2024-08-07

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