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- PDB-9be0: GC-centric NF-kappaB RelA binding DNA -

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Basic information

Entry
Database: PDB / ID: 9be0
TitleGC-centric NF-kappaB RelA binding DNA
Components(DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')) x 2
KeywordsDNA / kappaB DNA / Promoter / Transcription / RelA
Function / homologyACETATE ION / DNA / DNA (> 10)
Function and homology information
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.5 Å
AuthorsBiswas, T. / Shahabi, S. / Tsodikov, O.V. / Ghosh, G.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R01 GM085490-11 United States
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2024
Title: Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Authors: Li, T. / Shahabi, S. / Biswas, T. / Tsodikov, O.V. / Pan, W. / Huang, D.B. / Wang, V.Y. / Wang, Y. / Ghosh, G.
History
DepositionApr 13, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 7, 2024Provider: repository / Type: Initial release
Revision 1.1Aug 21, 2024Group: Derived calculations / Category: pdbx_struct_assembly / pdbx_struct_assembly_gen

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
O: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
E: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
R: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
G: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
V: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
I: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
Z: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
K: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
c: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
N: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
e: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
Y: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
g: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
W: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
i: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
U: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
k: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
S: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
m: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
Q: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
o: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
M: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
q: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,947132
Polymers87,92124
Non-polymers7,026108
Water8,485471
1
A: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
O: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,7859
Polymers7,3272
Non-polymers4587
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
E: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
R: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,96812
Polymers7,3272
Non-polymers64110
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
G: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
V: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)8,03413
Polymers7,3272
Non-polymers70711
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
I: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
Z: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,91511
Polymers7,3272
Non-polymers5899
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
K: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
c: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,96812
Polymers7,3272
Non-polymers64110
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
N: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
e: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,91511
Polymers7,3272
Non-polymers5899
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
Y: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
g: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,91511
Polymers7,3272
Non-polymers5899
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
W: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
i: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,91511
Polymers7,3272
Non-polymers5899
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
U: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
k: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,91511
Polymers7,3272
Non-polymers5899
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
S: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
m: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,91511
Polymers7,3272
Non-polymers5899
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
11
Q: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
o: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,91511
Polymers7,3272
Non-polymers5899
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
12
M: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
q: DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)7,7859
Polymers7,3272
Non-polymers4587
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)46.857, 46.850, 99.289
Angle α, β, γ (deg.)90.14, 90.20, 60.02
Int Tables number1
Space group name H-MP1

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Components

#1: DNA chain
DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')


Mass: 3703.416 Da / Num. of mol.: 12 / Source method: obtained synthetically
Details: The two sequences in each chain CGGGAAGTTCCG and CGGAACTTCCCG are actually two separate single-stranded complementary DNA oligomers that formed DNA duplexes.
Source: (synth.) Homo sapiens (human)
#2: DNA chain
DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3')


Mass: 3623.368 Da / Num. of mol.: 12 / Source method: obtained synthetically
Details: The two sequences in each chain CGGGAAGTTCCG and CGGAACTTCCCG are actually two separate single-stranded complementary DNA oligomers that formed DNA duplexes.
Source: (synth.) Homo sapiens (human)
#3: Chemical...
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 102 / Source method: obtained synthetically / Formula: Zn
#4: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Formula: C2H3O2
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 471 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.13 Å3/Da / Density % sol: 42.37 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: PEG3350 8%, Sodium Acetate pH 3.5 100 mM, Zinc Acetate 50 mM

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Nov 8, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.5→50 Å / Num. obs: 23456 / % possible obs: 90.8 % / Redundancy: 3.8 % / Rmerge(I) obs: 0.062 / Χ2: 0.061 / Net I/σ(I): 17
Reflection shellResolution: 2.5→2.57 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.4 / Mean I/σ(I) obs: 2.2 / Num. unique obs: 1431 / Χ2: 0.414 / % possible all: 73.8

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Processing

Software
NameVersionClassification
REFMAC5.8.0267refinement
HKL-2000data scaling
HKL-2000data reduction
SHELXphasing
RefinementMethod to determine structure: SAD / Resolution: 2.5→30 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.922 / Cross valid method: THROUGHOUT / ESU R Free: 0.409 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.29748 1059 4.6 %RANDOM
Rwork0.28834 ---
obs0.28876 22010 91 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 31.256 Å2
Baniso -1Baniso -2Baniso -3
1-0.1 Å2-0.01 Å2-0.15 Å2
2--0.07 Å20.09 Å2
3----0.24 Å2
Refinement stepCycle: 1 / Resolution: 2.5→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms0 5451 126 471 6048
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0070.0116402
X-RAY DIFFRACTIONr_bond_other_d00.022970
X-RAY DIFFRACTIONr_angle_refined_deg0.9471.179387
X-RAY DIFFRACTIONr_angle_other_deg2.382.9927044
X-RAY DIFFRACTIONr_dihedral_angle_1_deg
X-RAY DIFFRACTIONr_dihedral_angle_2_deg
X-RAY DIFFRACTIONr_dihedral_angle_3_deg
X-RAY DIFFRACTIONr_dihedral_angle_4_deg
X-RAY DIFFRACTIONr_chiral_restr0.0510.2792
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.023264
X-RAY DIFFRACTIONr_gen_planes_other0.0070.021392
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.8682.3986
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it1.7483.2126396
X-RAY DIFFRACTIONr_scbond_other1.7473.2126397
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other1.7634.8229388
X-RAY DIFFRACTIONr_long_range_B_refined3.31527.287791
X-RAY DIFFRACTIONr_long_range_B_other3.31527.287792
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.5→2.564 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.376 67 -
Rwork0.387 1304 -
obs--72.73 %

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