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- PDB-2hx9: Crystal structure of Cu(I) Azurin with the metal-binding loop seq... -

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Basic information

Entry
Database: PDB / ID: 2hx9
TitleCrystal structure of Cu(I) Azurin with the metal-binding loop sequence "CTFPGHSALM" replaced with "CSPHQGAGM", at pH4
ComponentsAzurin
KeywordsELECTRON TRANSPORT / BLUE COPPER-BINDING PROTEIN / GREEK-KEY BETA-BARREL / LOOP MUTAGENESIS
Function / homology
Function and homology information


transition metal ion binding / electron transfer activity / periplasmic space / copper ion binding / zinc ion binding / identical protein binding
Similarity search - Function
Azurin / Blue (type 1) copper domain / Copper binding proteins, plastocyanin/azurin family / Blue (type 1) copper protein, binding site / Type-1 copper (blue) proteins signature. / Cupredoxins - blue copper proteins / Cupredoxin / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
COPPER (I) ION / Azurin
Similarity search - Component
Biological speciesPseudomonas aeruginosa (bacteria)
MethodX-RAY DIFFRACTION / Direct use of Oxidised structure in same crystal form / Resolution: 1.7 Å
AuthorsBanfield, M.J.
Citation
Journal: J.Am.Chem.Soc. / Year: 2007
Title: Engineering Copper Sites in Proteins: Loops Confer Native Structures and Properties to Chimeric Cupredoxins.
Authors: Li, C. / Banfield, M.J. / Dennison, C.
#1: Journal: Proc.Natl.Acad.Sci.USA / Year: 2006
Title: Basic requirements for a metal-binding site in a protein: The influence of loop shorteneing on the cupredoxin azurin
Authors: Chan, L. / Yanagisawa, S. / Martins, B.M. / Messerschmidt, A. / Banfield, M.J. / Dennison, C.
History
DepositionAug 3, 2006Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 30, 2007Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Azurin
B: Azurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)27,6984
Polymers27,5712
Non-polymers1272
Water7,350408
1
A: Azurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)13,8492
Polymers13,7861
Non-polymers641
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Azurin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)13,8492
Polymers13,7861
Non-polymers641
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)38.420, 65.335, 97.242
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein Azurin /


Mass: 13785.544 Da / Num. of mol.: 2 / Mutation: Metal binding loop
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Gene: azu / Plasmid: TRK99A / Production host: Escherichia coli (E. coli) / Strain (production host): JM101 / References: UniProt: P00282
#2: Chemical ChemComp-CU1 / COPPER (I) ION / Copper


Mass: 63.546 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cu
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 408 / 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: 2.21 Å3/Da / Density % sol: 44.41 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5
Details: 29-31% PEG 4000, 100mM magnesium chloride, 100mM Sodium acetate. Crystal soaked in pH4 buffer and ascorbate following growth, pH 5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 93 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.542 Å
DetectorType: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Mar 15, 2006 / Details: Osmic "blue"
RadiationMonochromator: Ni Filter / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.542 Å / Relative weight: 1
ReflectionResolution: 1.7→54.233 Å / Num. obs: 27616 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.1 % / Biso Wilson estimate: 20 Å2 / Rmerge(I) obs: 0.053 / Rsym value: 0.053 / Net I/σ(I): 10.3
Reflection shellResolution: 1.7→1.79 Å / Redundancy: 4.9 % / Rmerge(I) obs: 0.293 / Mean I/σ(I) obs: 2.6 / Num. measured all: 19566 / Num. unique all: 3968 / Rsym value: 0.293 / % possible all: 100

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Processing

Software
NameVersionClassificationNB
SCALAdata scaling
REFMACrefinement
PDB_EXTRACT2data extraction
CrystalClear(MSC/RIGAKU)data collection
MOSFLMdata reduction
CCP4(SCALA)data scaling
RefinementMethod to determine structure: Direct use of Oxidised structure in same crystal form
Resolution: 1.7→33 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.934 / SU B: 1.974 / SU ML: 0.067 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.109 / ESU R Free: 0.112 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS, but not output to final file
RfactorNum. reflection% reflectionSelection details
Rfree0.218 1378 5 %RANDOM
Rwork0.17 ---
all0.172 27572 --
obs0.172 27572 99.7 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 18.514 Å2
Baniso -1Baniso -2Baniso -3
1--0.06 Å20 Å20 Å2
2---1 Å20 Å2
3---1.06 Å2
Refinement stepCycle: LAST / Resolution: 1.7→33 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1894 0 2 408 2304
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0170.0211933
X-RAY DIFFRACTIONr_angle_refined_deg1.5481.9472622
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.3335259
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.2526.58582
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.6415335
X-RAY DIFFRACTIONr_dihedral_angle_4_deg10.286152
X-RAY DIFFRACTIONr_chiral_restr0.110.2298
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.021452
X-RAY DIFFRACTIONr_nbd_refined0.2080.21038
X-RAY DIFFRACTIONr_nbtor_refined0.2980.21341
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1640.2263
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1380.239
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1420.230
X-RAY DIFFRACTIONr_mcbond_it1.0071.51288
X-RAY DIFFRACTIONr_mcangle_it1.55822011
X-RAY DIFFRACTIONr_scbond_it2.2943724
X-RAY DIFFRACTIONr_scangle_it3.4674.5604
LS refinement shellResolution: 1.701→1.745 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.373 103 -
Rwork0.272 1877 -
obs-1980 97.49 %

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