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Basic information

Entry
Database: PDB / ID: 1til
TitleCrystal Structures of the ADP and ATP bound forms of the Bacillus Anti-sigma factor SpoIIAB in complex with the Anti-anti-sigma SpoIIAA:Poised for phosphorylation complex with ATP, crystal form II
Components
  • Anti-sigma F factor
  • Anti-sigma F factor antagonist
KeywordsTRANSCRIPTION / SpoIIAB / SpoIIA / anti-sigma / anti-anti-sigma / sporulation / serine kinaseA
Function / homology
Function and homology information


asexual sporulation / negative regulation of sporulation resulting in formation of a cellular spore / anti-sigma factor antagonist activity / antisigma factor binding / sigma factor antagonist activity / sporulation resulting in formation of a cellular spore / non-specific serine/threonine protein kinase / phosphorylation / protein serine kinase activity / protein serine/threonine kinase activity / ATP binding
Similarity search - Function
Anti-sigma F factor / Anti-sigma F factor antagonist / Histidine kinase-like ATPase domain / Anti-sigma factor antagonist / STAS domain / Transcription Regulator spoIIAA / STAS domain / STAS domain profile. / STAS domain / STAS domain superfamily ...Anti-sigma F factor / Anti-sigma F factor antagonist / Histidine kinase-like ATPase domain / Anti-sigma factor antagonist / STAS domain / Transcription Regulator spoIIAA / STAS domain / STAS domain profile. / STAS domain / STAS domain superfamily / Histidine kinase-like ATPase, C-terminal domain / Heat Shock Protein 90 / Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase / Histidine kinase-like ATPases / Histidine kinase/HSP90-like ATPase / Histidine kinase/HSP90-like ATPase superfamily / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
ADENOSINE-5'-TRIPHOSPHATE / Anti-sigma F factor antagonist / Anti-sigma F factor
Similarity search - Component
Biological speciesGeobacillus stearothermophilus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsMasuda, S. / Murakami, K.S. / Wang, S. / Olson, C.A. / Donigan, J. / Leon, F. / Darst, S.A. / Campbell, E.A.
CitationJournal: J.Mol.Biol. / Year: 2004
Title: Crystal Structures of the ADP and ATP Bound Forms of the Bacillus Anti-sigma Factor SpoIIAB in Complex with the Anti-anti-sigma SpoIIAA.
Authors: Masuda, S. / Murakami, K.S. / Wang, S. / Olson, C.A. / Donigian, J. / Leon, F. / Darst, S.A. / Campbell, E.A.
History
DepositionJun 2, 2004Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 15, 2004Provider: repository / Type: Initial release
Revision 1.1Apr 30, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Oct 27, 2021Group: Advisory / Database references / Derived calculations
Category: database_2 / pdbx_database_remark ...database_2 / pdbx_database_remark / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_remark.text / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4Aug 23, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Remark 999SEQUENCE THE DISCREPANCIES IN BOTH CHAINS ARE DUE TO STRAIN VARIATION.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Anti-sigma F factor
B: Anti-sigma F factor antagonist
C: Anti-sigma F factor
D: Anti-sigma F factor antagonist
E: Anti-sigma F factor
F: Anti-sigma F factor antagonist
hetero molecules


Theoretical massNumber of molelcules
Total (without water)89,47212
Polymers87,8786
Non-polymers1,5946
Water2,792155
1
A: Anti-sigma F factor
B: Anti-sigma F factor antagonist
C: Anti-sigma F factor
D: Anti-sigma F factor antagonist
hetero molecules


Theoretical massNumber of molelcules
Total (without water)59,6488
Polymers58,5854
Non-polymers1,0634
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7220 Å2
ΔGint-47 kcal/mol
Surface area22230 Å2
MethodPISA
2
E: Anti-sigma F factor
F: Anti-sigma F factor antagonist
hetero molecules

E: Anti-sigma F factor
F: Anti-sigma F factor antagonist
hetero molecules


Theoretical massNumber of molelcules
Total (without water)59,6488
Polymers58,5854
Non-polymers1,0634
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation6_555x,-y,-z+1/21
Unit cell
Length a, b, c (Å)115.133, 115.133, 256.820
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number91
Space group name H-MP4122
DetailsThe biological asssembly of 2AB/2AA (a tetramer) is composed by chains A, B, C and D.

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Components

#1: Protein Anti-sigma F factor / Stage II sporulation protein AB


Mass: 16210.331 Da / Num. of mol.: 3 / Mutation: C145S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Geobacillus stearothermophilus (bacteria)
Gene: SPOIIAB / Plasmid: pET21a / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: O32727, EC: 2.7.1.37
#2: Protein Anti-sigma F factor antagonist / Stage II sporulation protein AA


Mass: 13082.197 Da / Num. of mol.: 3 / Mutation: S58A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Geobacillus stearothermophilus (bacteria)
Gene: SpoIIAA / Plasmid: pET21a / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: O32726
#3: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#4: Chemical ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate


Mass: 507.181 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Comment: ATP, energy-carrying molecule*YM
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 155 / Source method: isolated from a natural source / Formula: H2O

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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: 4.84 Å3/Da / Density % sol: 74.6 %
Crystal growTemperature: 295.5 K / Method: vapor diffusion, hanging drop / pH: 5.6
Details: 0.1 M sodium citrate, 0.42 M ammonium sulfate, 1.0 M lithium sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295.5K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X25 / Wavelength: 1.1 Å
DetectorType: ADSC QUANTUM 4 / Detector: CCD / Date: Mar 8, 2002
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
ReflectionResolution: 2.7→30 Å / Num. all: 52966 / Num. obs: 51695 / % possible obs: 97.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.2 % / Rsym value: 0.01 / Net I/σ(I): 12.2
Reflection shellResolution: 2.7→2.8 Å / Mean I/σ(I) obs: 1.8 / Num. unique all: 5089 / Rsym value: 0.4 / % possible all: 88.9

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Processing

Software
NameClassification
DENZOdata reduction
SCALEPACKdata scaling
CNSrefinement
CNSphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: pdb entry ID 1L0O, pdb entry ID 1H4Y

1l0o

1h4y


Resolution: 2.7→30 Å / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
RfactorNum. reflection% reflectionSelection details
Rfree0.265 2585 -random
Rwork0.234 ---
all-58150 --
obs-51695 97.6 %-
Refinement stepCycle: LAST / Resolution: 2.7→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5997 0 96 155 6248
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONc_angle_d1.262
X-RAY DIFFRACTIONc_bond_d0.0074

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