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- PDB-2uun: Crystal structure of C-phycocyanin from Phormidium, Lyngbya spp. ... -

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Basic information

Entry
Database: PDB / ID: 2uun
TitleCrystal structure of C-phycocyanin from Phormidium, Lyngbya spp. (Marine) and Spirulina sp. (Fresh water) shows two different ways of energy transfer between two hexamers.
Components(C-PHYCOCYANIN) x 3
KeywordsELECTRON TRANSPORT / SPIRULINA SP / C-PHYCOCYANIN / MARINE / LYNGBYA SP / PHORMIDIUM / FRESH WATER
Function / homologyPhycocyanins / Globin-like / Orthogonal Bundle / Mainly Alpha / BILIVERDINE IX ALPHA / PHYCOCYANOBILIN
Function and homology information
Biological speciesLEPTOLYNGBYA SP. (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 3 Å
AuthorsSatyanarayana, L. / Patel, A. / Mishra, S. / K Ghosh, P. / Suresh, C.G.
Citation
Journal: To be Published
Title: Crystal Structure of C-Phycocyanin from Phormidium, Lyngbya Spp. (Marine) and Spirulina Sp. (Fresh Water) Shows Two Different Ways of Energy Transfer between Two Hexamers.
Authors: Satyanarayana, L. / Patel, A. / Mishra, S. / Ghosh, P.K. / Suresh, C.G.
#1: Journal: Acta Crystallogr.,Sect.F / Year: 2005
Title: X-Ray Crystallographic Studies on C-Phycocyanins from Cyanobacteria from Different Habitats: Marine and Freshwater.
Authors: Satyanarayana, L. / Suresh, C.G. / Patel, A. / Mishra, S. / Ghosh, P.K.
#2: Journal: Protein Expr.Purif. / Year: 2005
Title: Purification and Charactarization of C-Phycocyanin from Cyanobacterial Species of Marine and Freshwater Habitat.
Authors: Patel, A. / Mishra, S. / Pawar, R. / Ghosh, P.K.
History
DepositionMar 5, 2007Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 13, 2008Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: C-PHYCOCYANIN
B: C-PHYCOCYANIN
C: C-PHYCOCYANIN
D: C-PHYCOCYANIN
E: C-PHYCOCYANIN
F: C-PHYCOCYANIN
G: C-PHYCOCYANIN
H: C-PHYCOCYANIN
I: C-PHYCOCYANIN
J: C-PHYCOCYANIN
K: C-PHYCOCYANIN
L: C-PHYCOCYANIN
M: C-PHYCOCYANIN
N: C-PHYCOCYANIN
O: C-PHYCOCYANIN
P: C-PHYCOCYANIN
Q: C-PHYCOCYANIN
R: C-PHYCOCYANIN
S: C-PHYCOCYANIN
T: C-PHYCOCYANIN
U: C-PHYCOCYANIN
V: C-PHYCOCYANIN
W: C-PHYCOCYANIN
X: C-PHYCOCYANIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)441,95260
Polymers420,76524
Non-polymers21,18736
Water6,756375
1
A: C-PHYCOCYANIN
B: C-PHYCOCYANIN
C: C-PHYCOCYANIN
D: C-PHYCOCYANIN
E: C-PHYCOCYANIN
F: C-PHYCOCYANIN
G: C-PHYCOCYANIN
H: C-PHYCOCYANIN
I: C-PHYCOCYANIN
J: C-PHYCOCYANIN
K: C-PHYCOCYANIN
L: C-PHYCOCYANIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)220,98730
Polymers210,39612
Non-polymers10,59018
Water1629
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area43140 Å2
ΔGint-323.1 kcal/mol
Surface area83970 Å2
MethodPQS
2
M: C-PHYCOCYANIN
N: C-PHYCOCYANIN
O: C-PHYCOCYANIN
P: C-PHYCOCYANIN
Q: C-PHYCOCYANIN
R: C-PHYCOCYANIN
S: C-PHYCOCYANIN
T: C-PHYCOCYANIN
U: C-PHYCOCYANIN
V: C-PHYCOCYANIN
W: C-PHYCOCYANIN
X: C-PHYCOCYANIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)220,96530
Polymers210,36812
Non-polymers10,59618
Water18010
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area44830 Å2
ΔGint-318.8 kcal/mol
Surface area83930 Å2
MethodPQS
Unit cell
Length a, b, c (Å)107.457, 115.332, 183.369
Angle α, β, γ (deg.)90.00, 90.09, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21C
31E
41G
51I
61K
71M
81O
91Q
101S
111U
121W
12B
22D
32F
42H
52J
62L
72N
82P
92R
102T
112V
122X

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1111A1 - 162
2111C1 - 162
3111E1 - 162
4111G1 - 162
5111I1 - 162
6111K1 - 162
7111M1 - 162
8111O1 - 162
9111Q1 - 162
10111S1 - 162
11111U1 - 162
12111W1 - 162
1121B1 - 172
2121D1 - 172
3121F1 - 172
4121H1 - 172
5121J1 - 172
6121L1 - 172
7121N1 - 172
8121P1 - 172
9121R1 - 172
10121T1 - 172
11121V1 - 172
12121X1 - 172

NCS ensembles :
ID
1
2

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Components

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Protein , 3 types, 24 molecules ACEGIKMOQSUWBFHJLNPRTVXD

#1: Protein
C-PHYCOCYANIN


Mass: 17263.285 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Details: ISOLATED FROM MARINE SOURCE. / Source: (natural) LEPTOLYNGBYA SP. (bacteria)
#2: Protein
C-PHYCOCYANIN


Mass: 17798.096 Da / Num. of mol.: 11 / Source method: isolated from a natural source / Details: ISOLATED FROM MARINE SOURCE. / Source: (natural) LEPTOLYNGBYA SP. (bacteria)
#3: Protein C-PHYCOCYANIN


Mass: 17826.150 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: ISOLATED FROM MARINE SOURCE / Source: (natural) LEPTOLYNGBYA SP. (bacteria)

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Non-polymers , 3 types, 411 molecules

#4: Chemical...
ChemComp-CYC / PHYCOCYANOBILIN / Phycocyanobilin


Mass: 588.694 Da / Num. of mol.: 35 / Source method: obtained synthetically / Formula: C33H40N4O6
#5: Chemical ChemComp-BLA / BILIVERDINE IX ALPHA


Mass: 582.646 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C33H34N4O6
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 375 / Source method: isolated from a natural source / Formula: H2O

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Details

Sequence detailsTHE SPECIES FROM WHICH THE PROTEIN HAS BEEN EXTRACTED IS CURRENTLY UNKNOWN. THIS PDB ENTRY HAS BEEN ...THE SPECIES FROM WHICH THE PROTEIN HAS BEEN EXTRACTED IS CURRENTLY UNKNOWN. THIS PDB ENTRY HAS BEEN MAPPED AGAINST ITSELF. THE ONLY KNOWN FACT IS THE GRANDPARENT IN THE TAXONOMY TREE, WHICH IS CYANOBACTERIA FOR THIS ENTRY. THE GENUS IS LEPTOLYNGBYA SP.

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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: 2.49 Å3/Da / Density % sol: 50.6 % / Description: NONE
Crystal growpH: 6.5
Details: 0.01M SODIUM CACODYLATE PH 6.5. AND 0.72M SODIUM FORMATE, 7.2% PEG 20K

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Data collection

DiffractionMean temperature: 110 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.5418
DetectorType: RIGAKU IMAGE PLATE / Detector: IMAGE PLATE / Details: MIRRORS
RadiationMonochromator: NI FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 3→25 Å / Num. obs: 86811 / % possible obs: 96.4 % / Observed criterion σ(I): 10 / Redundancy: 3.5 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 6.78
Reflection shellResolution: 3→3.05 Å / Rmerge(I) obs: 0.02 / Mean I/σ(I) obs: 3.65 / % possible all: 92.7

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Processing

Software
NameVersionClassification
REFMAC5.2.0019refinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3→182.57 Å / Cor.coef. Fo:Fc: 0.883 / Cor.coef. Fo:Fc free: 0.828 / SU B: 18.909 / SU ML: 0.349 / Cross valid method: THROUGHOUT / ESU R Free: 0.499 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
RfactorNum. reflection% reflectionSelection details
Rfree0.262 4359 5 %RANDOM
Rwork0.213 ---
obs0.216 82321 96 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 2.28 Å2
Baniso -1Baniso -2Baniso -3
1--1.29 Å20 Å2-0.95 Å2
2--4.96 Å20 Å2
3----3.67 Å2
Refinement stepCycle: LAST / Resolution: 3→182.57 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms29438 0 1548 375 31361
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0220.02231538
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg2.2942.01542975
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.98353984
X-RAY DIFFRACTIONr_dihedral_angle_2_deg39.91224.0381248
X-RAY DIFFRACTIONr_dihedral_angle_3_deg19.755154573
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.29215204
X-RAY DIFFRACTIONr_chiral_restr0.1280.24741
X-RAY DIFFRACTIONr_gen_planes_refined
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.280.216396
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.3210.222250
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1430.21039
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.4320.2175
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.2950.217
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.2061.520157
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.354231322
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it0.723312916
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it1.1464.511653
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
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
11A1211tight positional0.090.05
12C1211tight positional0.090.05
13E1211tight positional0.130.05
14G1211tight positional0.090.05
15I1211tight positional0.10.05
16K1211tight positional0.090.05
17M1211tight positional0.090.05
18O1211tight positional0.090.05
19Q1211tight positional0.090.05
110S1211tight positional0.10.05
111U1211tight positional0.090.05
112W1211tight positional0.10.05
21B1237tight positional0.10.05
22D1237tight positional0.10.05
23F1237tight positional0.10.05
24H1237tight positional0.090.05
25J1237tight positional0.080.05
26L1237tight positional0.090.05
27N1237tight positional0.090.05
28P1237tight positional0.090.05
29R1237tight positional0.120.05
210T1237tight positional0.090.05
211V1237tight positional0.090.05
212X1237tight positional0.080.05
11A1211tight thermal0.060.5
12C1211tight thermal0.060.5
13E1211tight thermal0.050.5
14G1211tight thermal0.050.5
15I1211tight thermal0.070.5
16K1211tight thermal0.070.5
17M1211tight thermal0.060.5
18O1211tight thermal0.050.5
19Q1211tight thermal0.080.5
110S1211tight thermal0.070.5
111U1211tight thermal0.060.5
112W1211tight thermal0.050.5
21B1237tight thermal0.070.5
22D1237tight thermal0.070.5
23F1237tight thermal0.050.5
24H1237tight thermal0.060.5
25J1237tight thermal0.050.5
26L1237tight thermal0.060.5
27N1237tight thermal0.070.5
28P1237tight thermal0.060.5
29R1237tight thermal0.060.5
210T1237tight thermal0.060.5
211V1237tight thermal0.070.5
212X1237tight thermal0.050.5
LS refinement shellResolution: 3→3.07 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.349 295
Rwork0.264 5872

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