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- PDB-4egu: 0.95A Resolution Structure of a Histidine Triad Protein from Clos... -

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Basic information

Entry
Database: PDB / ID: 4egu
Title0.95A Resolution Structure of a Histidine Triad Protein from Clostridium difficile
Componentshistidine triad (HIT) protein
KeywordsSTRUCTURAL GENOMICS / UNKNOWN FUNCTION / Center for Structural Genomics of Infectious Diseases / CSGID / HIT domain
Function / homology
Function and homology information


catalytic activity / metal ion binding
Similarity search - Function
Histidine triad (HIT) protein / HIT domain / HIT domain profile. / HIT-like domain / HIT-like / HIT family, subunit A / HIT-like superfamily / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
GUANOSINE-5'-MONOPHOSPHATE / : / Putative histidine triad (HIT) protein
Similarity search - Component
Biological speciesClostridium difficile (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 0.95 Å
AuthorsAnderson, S.M. / Wawrzak, Z. / Kudritska, M. / Peterson, S.N. / Anderson, W.F. / Savchenko, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
CitationJournal: To be Published
Title: 0.95A Resolution Structure of a Histidine Triad Protein from Clostridium difficile
Authors: Anderson, S.M. / Wawrzak, Z. / Kudritska, M. / Peterson, S.N. / Anderson, W.F. / Savchenko, A.
History
DepositionApr 1, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 18, 2012Provider: repository / Type: Initial release
Revision 1.1Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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_struct_conn_angle.ptnr1_auth_asym_id / _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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_alt_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_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.pdbx_ptnr2_label_alt_id / _struct_conn.ptnr1_auth_asym_id / _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_asym_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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: histidine triad (HIT) protein
B: histidine triad (HIT) protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)27,9248
Polymers26,9892
Non-polymers9356
Water6,215345
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5120 Å2
ΔGint-32 kcal/mol
Surface area10590 Å2
MethodPISA
Unit cell
Length a, b, c (Å)38.065, 65.848, 89.041
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Detailsbiological unit is the same as asym.

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Components

#1: Protein histidine triad (HIT) protein


Mass: 13494.464 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Clostridium difficile (bacteria) / Strain: 630 / Gene: CD630_24470 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-CodonPlus(DE3)-RIPL / References: UniProt: Q182D4
#2: Chemical ChemComp-5GP / GUANOSINE-5'-MONOPHOSPHATE


Mass: 363.221 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H14N5O8P
#3: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#4: Chemical ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: K
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 345 / 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: 2.07 Å3/Da / Density % sol: 40.5 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 4.5
Details: 25% PEG3350, 100mM Na Acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

DiffractionMean temperature: 110 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 0.88567 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jul 9, 2011 / Details: bimorph KB mirrors
RadiationMonochromator: Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.88567 Å / Relative weight: 1
ReflectionResolution: 0.95→30 Å / Num. all: 140927 / Num. obs: 139941 / % possible obs: 99.3 % / Observed criterion σ(F): 1.5 / Observed criterion σ(I): 2.2 / Redundancy: 5.8 % / Biso Wilson estimate: 11.15 Å2 / Rmerge(I) obs: 0.053 / Net I/σ(I): 27.1
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique allDiffraction-ID% possible all
0.95-0.983.50.4862.213024193.5
0.98-1.024.60.354.313857199.5
1.02-1.075.10.2536.913945199.9
1.07-1.135.30.17211.4139921100
1.13-1.25.40.1313.5139921100
1.2-1.295.50.10316.6140501100
1.29-1.425.50.07520.6140631100
1.42-1.625.60.0720.2141191100
1.62-2.0560.0527.214202199.8
2.05-5010.50.0529.5146971100

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Processing

Software
NameVersionClassificationNB
PHENIX1.7.3_928refinement
PDB_EXTRACT3.1data extraction
BLU-MAXdata collection
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 0.95→30 Å / Occupancy max: 1 / Occupancy min: 0.2 / FOM work R set: 0.935 / SU ML: 0.1 / σ(F): 1.34 / Phase error: 12.18 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.1524 6995 5 %random
Rwork0.1363 ---
all0.1373 141350 --
obs0.1371 139838 98.9 %-
Solvent computationShrinkage radii: 0.47 Å / VDW probe radii: 0.8 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 52.536 Å2 / ksol: 0.478 e/Å3
Displacement parametersBiso max: 71.06 Å2 / Biso mean: 17.3 Å2 / Biso min: 6.07 Å2
Refinement stepCycle: LAST / Resolution: 0.95→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1851 0 52 345 2248
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.012081
X-RAY DIFFRACTIONf_angle_d1.5772848
X-RAY DIFFRACTIONf_chiral_restr0.096308
X-RAY DIFFRACTIONf_plane_restr0.008363
X-RAY DIFFRACTIONf_dihedral_angle_d13.167813
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection allNum. reflection obs% reflection obs (%)
0.95-0.98390.27956300.2737337635521258590.1
0.9839-1.02330.19936940.1831419644181388799.4
1.0233-1.06990.15587010.1355438346151399299.9
1.0699-1.12630.12777020.11064400463114040100
1.1263-1.19690.12217020.1044406463914048100
1.1969-1.28930.12277040.10774388461814064100
1.2893-1.4190.1347050.10934450468514113100
1.419-1.62440.13377090.11184399463214165100
1.6244-2.04650.15047120.1334444146741423899.8
2.0465-28.94510.16242360.15034480471614703100

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