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- PDB-4bwt: Three-dimensional structure of Paracoccus pantotrophus pseudoazur... -

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Basic information

Entry
Database: PDB / ID: 4bwt
TitleThree-dimensional structure of Paracoccus pantotrophus pseudoazurin at pH 6.5
ComponentsPSEUDOAZURIN
KeywordsELECTRON TRANSPORT
Function / homology
Function and homology information


periplasmic space / electron transfer activity / copper ion binding
Similarity search - Function
Pseudoazurin / Amicyanin/Pseudoazurin / Blue (type 1) copper protein, plastocyanin-type / 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 ...Pseudoazurin / Amicyanin/Pseudoazurin / Blue (type 1) copper protein, plastocyanin-type / 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 (II) ION / Pseudoazurin
Similarity search - Component
Biological speciesPARACOCCUS PANTOTROPHUS (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.76 Å
AuthorsFreire, F. / Mestre, A. / Pinho, J. / Najmudin, S. / Bonifacio, C. / Pauleta, S.R. / Romao, M.J.
CitationJournal: To be Published
Title: Exploring the Surface Determinants of Paracoccus Pantotrophus Pseudoazurin
Authors: Freire, F. / Mestre, A. / Pinho, J. / Najmudin, S. / Bonifacio, C. / Pauleta, S.R. / Romao, M.J.
History
DepositionJul 4, 2013Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 16, 2014Provider: repository / Type: Initial release
Revision 1.1Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_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_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_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_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_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_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: PSEUDOAZURIN
B: PSEUDOAZURIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)27,2288
Polymers26,7162
Non-polymers5116
Water7,891438
1
A: PSEUDOAZURIN
B: PSEUDOAZURIN
hetero molecules

A: PSEUDOAZURIN
B: PSEUDOAZURIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)54,45616
Polymers53,4334
Non-polymers1,02312
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,y,-z1
Buried area5840 Å2
ΔGint-138 kcal/mol
Surface area20620 Å2
MethodPISA
Unit cell
Length a, b, c (Å)107.280, 57.870, 67.100
Angle α, β, γ (deg.)90.00, 125.99, 90.00
Int Tables number5
Space group name H-MC121

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Components

#1: Protein PSEUDOAZURIN


Mass: 13358.231 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) PARACOCCUS PANTOTROPHUS (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / References: UniProt: P80401
#2: Chemical ChemComp-CU / COPPER (II) ION / Copper


Mass: 63.546 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cu
#3: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO4
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 438 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.16 Å3/Da / Density % sol: 62 % / Description: NONE
Crystal growpH: 6.5
Details: 3.0 - 3.2 M AMMONIUM SULPHATE, 50 MM POTASSIUM PHOSPHATE PH 6.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID14-2 / Wavelength: 0.933
DetectorType: ADSC QUANTUM 4 / Detector: CCD
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.933 Å / Relative weight: 1
ReflectionResolution: 1.76→27.85 Å / Num. obs: 32561 / % possible obs: 98.5 % / Observed criterion σ(I): 11.8 / Redundancy: 3.4 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 11.8
Reflection shellResolution: 1.76→1.8 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.16 / Mean I/σ(I) obs: 5.1 / % possible all: 97.4

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Processing

Software
NameVersionClassification
REFMAC5.7.0032refinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3ERX
Resolution: 1.76→27.85 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.917 / SU B: 3.551 / SU ML: 0.065 / Cross valid method: THROUGHOUT / ESU R: 0.1 / ESU R Free: 0.103 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
RfactorNum. reflection% reflectionSelection details
Rfree0.20631 1653 5.1 %RANDOM
Rwork0.1659 ---
obs0.16801 30907 98.33 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 14.227 Å2
Baniso -1Baniso -2Baniso -3
1--0.01 Å20 Å2-0.34 Å2
2--0.43 Å20 Å2
3----0.08 Å2
Refinement stepCycle: LAST / Resolution: 1.76→27.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1865 0 22 438 2325
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0220.0191985
X-RAY DIFFRACTIONr_bond_other_d0.0020.021929
X-RAY DIFFRACTIONr_angle_refined_deg2.1551.9892694
X-RAY DIFFRACTIONr_angle_other_deg0.92734494
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.7615264
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.54325.7580
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.3115366
X-RAY DIFFRACTIONr_dihedral_angle_4_deg6.599156
X-RAY DIFFRACTIONr_chiral_restr0.1190.2302
X-RAY DIFFRACTIONr_gen_planes_refined0.0110.0212227
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02391
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_it0.720.5831005
X-RAY DIFFRACTIONr_mcbond_other0.7170.5821004
X-RAY DIFFRACTIONr_mcangle_it1.1460.871259
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it1.8530.785980
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.76→1.806 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.24 116 -
Rwork0.208 2258 -
obs--97.14 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.3128-0.76550.51753.9685-0.85420.9398-0.0252-0.01630.0171-0.0384-0.0310.0458-0.0686-0.03940.05620.0378-0.0124-0.01220.0347-0.00280.0442-1.337433.323710.7359
21.49861.1618-1.2682.4092-1.05731.1277-0.0490.0962-0.046-0.02760.0652-0.04270.0795-0.0507-0.01610.05020.0149-0.02960.045-0.02220.07955.228619.98657.9029
31.2494-0.52030.53330.46550.08950.68010.0350.0294-0.0437-0.0178-0.0176-0.0029-0.0309-0.0108-0.01750.03620.0019-0.00680.0402-0.00020.03915.608724.144712.3263
41.1076-0.58030.80540.6355-0.80741.14410.0842-0.10710.0386-0.1843-0.0913-0.01190.06940.13950.00710.2836-0.01950.00910.0957-0.00990.01166.269939.977314.5529
52.77474.20691.61968.64972.43551.6621-0.0539-0.14470.1195-0.0943-0.05360.1279-0.0765-0.07640.10750.05550.0018-0.0140.0232-0.01520.0238-2.687139.898115.7794
61.3771-0.58931.40843.20041.20142.54570.01560.0123-0.0605-0.0852-0.04180.179-0.0356-0.01120.02620.027-0.02050.00060.03730.00720.0452-4.874223.598411.4887
70.78511.03041.01332.52913.5735.585-0.0014-0.0220.01920.0003-0.03060.0329-0.0016-0.0280.0320.0368-0.0132-0.00770.05020.00990.0329-2.015423.838520.2172
85.3872-1.46531.54673.58480.03153.8794-0.0042-0.0741-0.2940.4193-0.0355-0.10270.07250.04690.03970.0688-0.011-0.01910.04280.01280.03465.382330.32928.9504
99.83075.12782.26238.09961.64750.5638-0.0454-0.15630.33390.1463-0.05860.28230.0188-0.03360.1040.1083-0.00490.04580.0329-0.00840.03261.012438.273929.4603
102.78052.3833.412.05982.92784.1840.1273-0.1862-0.01010.0906-0.1189-0.00150.1445-0.2184-0.00840.0258-0.03470.00630.09080.01790.0374-7.066424.705522.2865
114.95975.05312.68516.98752.0491.78550.0481-0.05450.03620.2081-0.0419-0.004-0.0231-0.1101-0.00620.0342-0.007-0.00490.08790.01870.0418-5.236634.982618.8207
120.4671-0.4863-0.3972.63962.772.9410.0210.0514-0.042-0.1733-0.06620.0535-0.1849-0.05520.04520.0764-0.0068-0.00080.0404-0.00330.00523.653540.466123.7165
130.8907-0.07770.03360.84660.41570.2114-0.0188-0.1206-0.07050.01630.00250.06920.0109-0.00490.01630.0401-0.0084-0.01650.05760.00680.05861.69722.262921.9904
140.5249-0.41640.58730.3983-0.62061.01060.1406-0.1524-0.0868-0.08630.04310.10920.09640.014-0.18370.0745-0.0578-0.0090.1543-0.00590.06656.305319.583320.6593
150.06540.649-0.03236.6667-0.91641.7064-0.01280.0035-0.0049-0.0810.024-0.0293-0.06420.0703-0.01120.0394-0.01310.00130.04130.00380.03846.817435.04419.1185
162.75780.99030.70791.02562.14875.54210.0117-0.04410.0778-0.23750.0389-0.0087-0.66430.0598-0.05050.1311-0.0190.01770.0716-0.04420.028710.830743.541823.842
171.7013-2.1896-0.935211.8863-3.23492.68930.0532-0.18260.16060.1804-0.0155-0.3322-0.14660.2239-0.03770.0307-0.0052-0.02140.0489-0.02480.04715.611235.10927.0601
180.2050.5455-0.53063.9302-0.72271.5687-0.0138-0.0561-0.00370.10070.0302-0.08730.06530.188-0.01640.04260.0119-0.01650.05090.01260.022313.222722.569825.3333
190.39670.56040.03684.51862.03482.1148-0.09790.0622-0.0635-0.0220.02630.04950.02130.1450.07160.0419-0.00410.02810.06360.0020.027313.967325.80918.5896
203.4911-0.1059-1.03522.3109-0.82750.62670.0986-0.02520.11070.0283-0.0954-0.0733-0.04010.0438-0.00330.0467-0.0254-0.00170.03280.0040.027614.403935.677616.7102
211.334-0.37250.543811.18771.09730.3625-0.0105-0.0214-0.0626-0.03470.02450.1121-0.0084-0.0082-0.0140.0361-0.00810.00710.0316-0.00190.02138.929827.1359-2.6798
221.981-0.1439-3.34823.0179-2.45338.0788-0.04150.08950.06760.12580.16770.025-0.0309-0.3026-0.12620.04170.0025-0.00630.01930.00730.05297.610440.47994.3007
230.303-0.1669-0.0543.2011.49470.7002-0.06640.04030.10450.05480.03430.04240.02040.01440.03220.049-0.0004-0.00760.05220.00710.050212.054638.39043.0256
243.6253-2.5601-0.7974.6638-0.61010.65690.0525-0.0958-0.0284-0.2358-0.088-0.05640.06860.08360.03540.027-0.0017-0.00450.03560.00680.04514.0124.82274.8241
256.4684-1.64033.2310.6172-0.97462.63950.06530.1047-0.2566-0.0033-0.06620.09730.0375-0.03470.00090.043-0.0012-0.00520.0322-0.0160.071714.810617.1149-2.8326
260.9972-2.00560.25949.40281.3092.4309-0.0525-0.0724-0.0657-0.150.1186-0.0104-0.09140.0047-0.0660.0355-0.0113-0.00250.02940.00670.024310.808529.5474-5.9322
275.2449-2.2432-0.27982.42411.92132.2318-0.0049-0.09160.125-0.08870.0142-0.0513-0.1036-0.018-0.00930.05250.0104-0.01590.01820.01470.03569.763941.4312-6.2312
284.5845-2.58750.4522.4103-1.04630.75460.0495-0.08370.0775-0.1059-0.0376-0.0632-0.00520.0593-0.01190.11670.0030.03550.0327-0.00580.047523.999532.8779-5.0705
291.9923-2.76660.41115.8625-0.07610.20640.07840.0810.1144-0.1176-0.1038-0.17840.01340.02120.02540.00880.0060.0150.04510.01990.065728.287225.2004-2.3922
302.5967-5.41420.903612.9022-4.18853.60740.14340.08540.0688-0.2706-0.195-0.16790.00660.04940.05160.0094-0.00030.00550.03750.00010.03823.976429.034-9.8794
3110.1453-1.9063-0.70380.3680.23633.17160.06470.35540.2344-0.0301-0.0567-0.03420.10830.0713-0.0080.0821-0.0082-0.02860.04730.02430.02113.954538.0141-13.2515
320.3399-1.15330.69724.1943-1.60183.53270.01930.0417-0.0033-0.0535-0.06820.02610.01750.24750.04890.01860.01140.00070.0549-0.00470.047415.224225.3289-8.8413
330.3886-0.72870.0381.4453-0.28710.6317-0.0091-0.0007-0.02930.035-0.020.0334-0.04390.09150.02920.0170.00210.00040.0436-0.00350.049522.073926.7779-2.4858
341.12840.35410.61963.873-0.26910.3975-0.01240.16020.1952-0.0687-0.08410.1396-0.00060.10680.09660.0498-0.0151-0.01450.05440.01050.052619.841143.0108-0.9482
350.4941-0.6274-0.2175.9878-0.11640.1250.005-0.0642-0.01460.0391-0.0138-0.0295-0.00690.0360.00880.0357-0.0031-0.01080.04060.00040.047918.651530.49242.7385
369.53010.2130.30710.2724-1.02784.231-0.0456-0.0852-0.2338-0.00650.03480.00170.1587-0.00190.01080.090.07140.01730.06090.01440.068823.483717.19294.3911
370.7286-0.07280.52395.79740.73984.0135-0.0427-0.01620.00570.14950.1851-0.18720.08260.1745-0.14250.01110.0176-0.01310.0508-0.00620.052429.050325.36097.3693
380.3871-1.1033-0.04313.5796-0.73271.7130.02060.03780.02390.0664-0.1497-0.1486-0.21060.08350.12910.0436-0.0314-0.01050.0381-0.00660.075427.27338.88086.1331
391.675-1.42320.54632.132-1.58913.2198-0.0668-0.0948-0.02280.180.02870.0314-0.1010.10070.03810.0316-0.01040.00470.0265-0.00650.036322.347935.78778.7353
400.13030.082-0.59252.78350.92043.3825-0.0217-0.0029-0.01480.07170.0116-0.06920.0801-0.00890.01010.03920.0130.00650.02520.020.050119.401826.844910.4735
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 7
2X-RAY DIFFRACTION2A8 - 13
3X-RAY DIFFRACTION3A14 - 21
4X-RAY DIFFRACTION4A22 - 26
5X-RAY DIFFRACTION5A27 - 32
6X-RAY DIFFRACTION6A33 - 38
7X-RAY DIFFRACTION7A39 - 44
8X-RAY DIFFRACTION8A45 - 48
9X-RAY DIFFRACTION9A49 - 54
10X-RAY DIFFRACTION10A55 - 62
11X-RAY DIFFRACTION11A63 - 68
12X-RAY DIFFRACTION12A69 - 75
13X-RAY DIFFRACTION13A76 - 81
14X-RAY DIFFRACTION14A82 - 86
15X-RAY DIFFRACTION15A87 - 92
16X-RAY DIFFRACTION16A93 - 98
17X-RAY DIFFRACTION17A99 - 104
18X-RAY DIFFRACTION18A105 - 112
19X-RAY DIFFRACTION19A113 - 117
20X-RAY DIFFRACTION20A118 - 123
21X-RAY DIFFRACTION21B1 - 7
22X-RAY DIFFRACTION22B8 - 13
23X-RAY DIFFRACTION23B14 - 19
24X-RAY DIFFRACTION24B20 - 24
25X-RAY DIFFRACTION25B25 - 30
26X-RAY DIFFRACTION26B31 - 35
27X-RAY DIFFRACTION27B36 - 41
28X-RAY DIFFRACTION28B42 - 46
29X-RAY DIFFRACTION29B47 - 52
30X-RAY DIFFRACTION30B53 - 57
31X-RAY DIFFRACTION31B58 - 62
32X-RAY DIFFRACTION32B63 - 68
33X-RAY DIFFRACTION33B69 - 79
34X-RAY DIFFRACTION34B80 - 84
35X-RAY DIFFRACTION35B85 - 91
36X-RAY DIFFRACTION36B92 - 97
37X-RAY DIFFRACTION37B98 - 103
38X-RAY DIFFRACTION38B104 - 111
39X-RAY DIFFRACTION39B112 - 116
40X-RAY DIFFRACTION40B117 - 123

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