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- PDB-1s3q: Crystal structures of a novel open pore ferritin from the hyperth... -

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Basic information

Entry
Database: PDB / ID: 1s3q
TitleCrystal structures of a novel open pore ferritin from the hyperthermophilic Archaeon Archaeoglobus fulgidus
Componentsferritin
KeywordsMETAL BINDING PROTEIN / Ferroxidase / four helix bundle / iron storage
Function / homology
Function and homology information


intracellular sequestering of iron ion / ferroxidase activity / ferric iron binding / ferrous iron binding / iron ion transport / identical protein binding / cytosol
Similarity search - Function
Ferritin, prokaryotic-type / Ferritin, core subunit, four-helix bundle / Ferritin / Ferritin / Ferritin-like diiron domain / Ferritin-like diiron domain profile. / Ferritin/DPS protein domain / Ferritin-like domain / Ferritin-like / Ferritin-like superfamily ...Ferritin, prokaryotic-type / Ferritin, core subunit, four-helix bundle / Ferritin / Ferritin / Ferritin-like diiron domain / Ferritin-like diiron domain profile. / Ferritin/DPS protein domain / Ferritin-like domain / Ferritin-like / Ferritin-like superfamily / Up-down Bundle / Mainly Alpha
Similarity search - Domain/homology
Biological speciesArchaeoglobus fulgidus (archaea)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MAD / Resolution: 2.1 Å
AuthorsJohnson, E. / Cascio, D. / Sawaya, M. / Schroeder, I.
CitationJournal: Structure / Year: 2005
Title: Crystal structures of a tetrahedral open pore ferritin from the hyperthermophilic archaeon Archaeoglobus fulgidus.
Authors: Johnson, E. / Cascio, D. / Sawaya, M.R. / Gingery, M. / Schroder, I.
History
DepositionJan 13, 2004Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 12, 2005Provider: repository / Type: Initial release
Revision 1.1Apr 29, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Version format compliance

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ferritin
B: ferritin
C: ferritin
D: ferritin
E: ferritin
F: ferritin
G: ferritin
H: ferritin
I: ferritin
J: ferritin
K: ferritin
L: ferritin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)250,69136
Polymers249,12212
Non-polymers1,57024
Water15,601866
1
A: ferritin
B: ferritin
C: ferritin
D: ferritin
E: ferritin
F: ferritin
G: ferritin
H: ferritin
I: ferritin
J: ferritin
K: ferritin
L: ferritin
hetero molecules

A: ferritin
B: ferritin
C: ferritin
D: ferritin
E: ferritin
F: ferritin
G: ferritin
H: ferritin
I: ferritin
J: ferritin
K: ferritin
L: ferritin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)501,38372
Polymers498,24324
Non-polymers3,14048
Water43224
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation4_567x,-y+1,-z+21
Unit cell
Length a, b, c (Å)183.437, 187.831, 178.089
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number20
Space group name H-MC2221
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21D
31E
41G
51J
61K
12B
22C
32F
42H
52I
62L
13C
23A
33B
43D
53E
63F
73G
83H
93I
103J
113K
123L
133C
143A
153B
163D
173E
183F
193G
203H
213I
223J
233K
243L
253C
263A
273B
283D
293E
303F
313G
323H
333I
343J
353K
363L
373C
383A
393B
403D
413E
423F
433G
443H
453I
463J
473K
483L

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDRefine codeAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111ILELEU4AA4 - 1624 - 162
211ILELEU4DD4 - 1624 - 162
311ILELEU4EE4 - 1624 - 162
411ILELEU4GG4 - 1624 - 162
511ILELEU4JJ4 - 1624 - 162
611ILELEU4KK4 - 1624 - 162
112ILEGLN4BB4 - 1644 - 164
212ILEGLN4CC4 - 1644 - 164
312ILEGLN4FF4 - 1644 - 164
412ILEGLN4HH4 - 1644 - 164
512ILEGLN4II4 - 1644 - 164
612ILEGLN4LL4 - 1644 - 164
113ALAILE1CC18 - 2018 - 20
213ALAILE1AA18 - 2018 - 20
313ALAILE1BB18 - 2018 - 20
413ALAILE1DD18 - 2018 - 20
513ALAILE1EE18 - 2018 - 20
613ALAILE1FF18 - 2018 - 20
713ALAILE1GG18 - 2018 - 20
813ALAILE1HH18 - 2018 - 20
913ALAILE1II18 - 2018 - 20
1013ALAILE1JJ18 - 2018 - 20
1113ALAILE1KK18 - 2018 - 20
1213ALAILE1LL18 - 2018 - 20
1323GLUALA4CC51 - 5651 - 56
1423GLUALA4AA51 - 5651 - 56
1523GLUALA4BB51 - 5651 - 56
1623GLUALA4DD51 - 5651 - 56
1723GLUALA4EE51 - 5651 - 56
1823GLUALA4FF51 - 5651 - 56
1923GLUALA4GG51 - 5651 - 56
2023GLUALA4HH51 - 5651 - 56
2123GLUALA4II51 - 5651 - 56
2223GLUALA4JJ51 - 5651 - 56
2323GLUALA4KK51 - 5651 - 56
2423GLUALA4LL51 - 5651 - 56
2533HISVAL4CC95 - 9795 - 97
2633HISVAL4AA95 - 9795 - 97
2733HISVAL4BB95 - 9795 - 97
2833HISVAL4DD95 - 9795 - 97
2933HISVAL4EE95 - 9795 - 97
3033HISVAL4FF95 - 9795 - 97
3133HISVAL4GG95 - 9795 - 97
3233HISVAL4HH95 - 9795 - 97
3333HISVAL4II95 - 9795 - 97
3433HISVAL4JJ95 - 9795 - 97
3533HISVAL4KK95 - 9795 - 97
3633HISVAL4LL95 - 9795 - 97
3743ALAGLU4CC127 - 133127 - 133
3843ALAGLU4AA127 - 133127 - 133
3943ALAGLU4BB127 - 133127 - 133
4043ALAGLU4DD127 - 133127 - 133
4143ALAGLU4EE127 - 133127 - 133
4243ALAGLU4FF127 - 133127 - 133
4343ALAGLU4GG127 - 133127 - 133
4443ALAGLU4HH127 - 133127 - 133
4543ALAGLU4II127 - 133127 - 133
4643ALAGLU4JJ127 - 133127 - 133
4743ALAGLU4KK127 - 133127 - 133
4843ALAGLU4LL127 - 133127 - 133

NCS ensembles :
ID
1
2
3

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Components

#1: Protein
ferritin


Mass: 20760.139 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Archaeoglobus fulgidus (archaea) / Gene: Ftn / Plasmid: pET11a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 DE3 codon plus / References: UniProt: O29424
#2: Chemical...
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Zn
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 866 / 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: 2

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Sample preparation

CrystalDensity Matthews: 3.39 Å3/Da / Density % sol: 63.44 %
Crystal growTemperature: 293 K / Method: microbatch under oil / pH: 7.5
Details: PEG 400, HEPES, MgCl2, pH 7.5, microbatch under oil, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 0.9720, 0.9800, 0.9797
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 27, 2003
RadiationMonochromator: Double-crystal Si(111) / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
IDWavelength (Å)Relative weight
10.9721
20.981
30.97971
ReflectionResolution: 2.1→90 Å / Num. obs: 174236 / % possible obs: 97.7 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Rmerge(I) obs: 0.069 / Rsym value: 0.069 / Net I/σ(I): 13.32
Reflection shellResolution: 2.1→2.18 Å / Mean I/σ(I) obs: 5.16 / Rsym value: 0.242 / % possible all: 99.6

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Processing

Software
NameVersionClassification
REFMAC5.1.24refinement
DENZOdata reduction
SCALEPACKdata scaling
MLPHAREphasing
RefinementMethod to determine structure: MAD / Resolution: 2.1→15.01 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.921 / SU B: 3.486 / SU ML: 0.096 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.161 / ESU R Free: 0.15 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.21771 8714 5 %RANDOM
Rwork0.17858 ---
obs0.18055 164841 98.39 %-
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: 25.332 Å2
Baniso -1Baniso -2Baniso -3
1-0.06 Å20 Å20 Å2
2---0.11 Å20 Å2
3---0.05 Å2
Refinement stepCycle: LAST / Resolution: 2.1→15.01 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16133 0 24 866 17023
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0170.02116506
X-RAY DIFFRACTIONr_bond_other_d00.0214803
X-RAY DIFFRACTIONr_angle_refined_deg1.5711.94822248
X-RAY DIFFRACTIONr_angle_other_deg0.857334411
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.06951935
X-RAY DIFFRACTIONr_dihedral_angle_2_deg
X-RAY DIFFRACTIONr_dihedral_angle_3_deg
X-RAY DIFFRACTIONr_dihedral_angle_4_deg
X-RAY DIFFRACTIONr_chiral_restr0.1430.22355
X-RAY DIFFRACTIONr_gen_planes_refined0.0150.0218237
X-RAY DIFFRACTIONr_gen_planes_other0.0070.023483
X-RAY DIFFRACTIONr_nbd_refined0.2390.34255
X-RAY DIFFRACTIONr_nbd_other0.2730.316509
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other0.0950.58603
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.2010.51417
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined0.0790.516
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.3130.317
X-RAY DIFFRACTIONr_symmetry_vdw_other0.2140.351
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.4150.517
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it2.27329711
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it3.322315562
X-RAY DIFFRACTIONr_scbond_it3.27426795
X-RAY DIFFRACTIONr_scangle_it4.86536686
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
31C44tight positional0.070.05
32A44tight positional0.060.05
33B44tight positional0.070.05
34D44tight positional0.060.05
35E44tight positional0.060.05
36F44tight positional0.060.05
37G44tight positional0.060.05
38H44tight positional0.050.05
39I44tight positional0.420.05
310J44tight positional0.060.05
311K44tight positional0.060.05
312L44tight positional0.060.05
11A2527medium positional0.420.5
12D2527medium positional0.430.5
13E2527medium positional0.390.5
14G2527medium positional0.350.5
15J2527medium positional0.420.5
16K2527medium positional0.420.5
21B2567medium positional0.380.5
22C2567medium positional0.390.5
23F2567medium positional0.410.5
24H2567medium positional0.560.5
25I2567medium positional0.510.5
26L2567medium positional0.40.5
31C240medium positional0.350.5
32A240medium positional0.360.5
33B240medium positional0.360.5
34D240medium positional0.360.5
35E240medium positional0.40.5
36F240medium positional0.340.5
37G240medium positional0.440.5
38H240medium positional0.370.5
39I240medium positional0.440.5
310J240medium positional0.330.5
311K240medium positional0.430.5
312L240medium positional0.310.5
31C44tight thermal0.420.5
32A44tight thermal0.440.5
33B44tight thermal0.410.5
34D44tight thermal0.420.5
35E44tight thermal0.460.5
36F44tight thermal0.470.5
37G44tight thermal0.340.5
38H44tight thermal0.480.5
39I44tight thermal0.380.5
310J44tight thermal0.550.5
311K44tight thermal0.540.5
312L44tight thermal0.40.5
11A2527medium thermal1.12
12D2527medium thermal1.212
13E2527medium thermal1.42
14G2527medium thermal1.232
15J2527medium thermal1.22
16K2527medium thermal1.352
21B2567medium thermal1.322
22C2567medium thermal1.352
23F2567medium thermal1.472
24H2567medium thermal1.372
25I2567medium thermal1.232
26L2567medium thermal1.72
31C240medium thermal1.92
32A240medium thermal1.92
33B240medium thermal1.332
34D240medium thermal1.552
35E240medium thermal1.332
36F240medium thermal2.242
37G240medium thermal2.072
38H240medium thermal1.762
39I240medium thermal1.532
310J240medium thermal1.62
311K240medium thermal1.932
312L240medium thermal1.392
LS refinement shellResolution: 2.101→2.154 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.235 624
Rwork0.179 12152
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)
10.32030.3082-0.07721.3013-0.28130.18870.00960.0886-0.0393-0.1192-0.0152-0.14840.0350.0180.00560.0990.02480.04840.1748-0.03220.079358.51376.713129.104
20.47630.03370.01561.4464-0.37940.1588-0.01910.12090.0434-0.09270.00830.01620.03580.00910.01080.11680.0252-0.01220.1649-0.02970.02133.13981.306126.54
31.122-0.66470.2550.66720.0610.40610.02850.04890.23-0.00220.0491-0.3232-0.0372-0.0413-0.07750.104-0.02370.02290.07060.04480.222164.21130.313150.067
41.0823-0.67640.34030.73070.06320.25490.02470.12230.0563-0.1423-0.0264-0.1509-0.05490.01240.00180.1207-0.00080.08170.14320.07890.099359.019113.886130.674
50.55620.25150.53280.47120.49771.01260.02080.0776-0.0195-0.01950.027-0.1857-0.05380.0856-0.04790.04090.0150.05010.13630.01040.235785.1894.196148.331
60.59250.31580.61870.35090.32651.17840.09710.0089-0.01730.00820.0076-0.04470.1530.0689-0.10470.07590.0432-0.01950.11160.01470.229383.97472.271162.091
70.3102-0.0489-0.32810.391-0.53521.42490.00890.0828-0.1124-0.0345-0.00110.0150.1123-0.0329-0.00790.115-0.0126-0.0360.0848-0.04710.122417.34345.854157.882
80.63250.0145-0.30840.2065-0.33191.2047-0.0639-0.1059-0.1287-0.02050.039-0.03350.06230.13710.02490.11840.0548-0.01450.1223-0.04130.110342.75342.899162.53
91.4636-0.35650.79950.1609-0.14820.8405-0.0053-0.13690.05620.0149-0.0619-0.0322-0.0507-0.09420.06710.1345-0.016-0.00720.14190.00860.039111.86663.746212.414
101.1888-0.22140.63360.14840.02820.45930.0317-0.0037-0.09640.03130.00860.03770.11670.0374-0.04030.1489-0.0054-0.02490.10590.03850.08316.7945.121195.061
110.2705-0.4172-0.23570.8860.36370.3872-0.01020.0073-0.04740.06660.02770.0650.0079-0.0399-0.01750.0957-0.0282-0.03710.11480.0010.1041-9.2764.252176.382
120.5009-0.2453-0.46810.52570.29390.57380.02380.0091-0.0678-0.0122-0.04510.0621-0.0230.01120.02140.09080.0092-0.06060.1208-0.01190.0673-7.71179.357155.379
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA3 - 1643 - 164
2X-RAY DIFFRACTION2BB3 - 1643 - 164
3X-RAY DIFFRACTION3CC3 - 1643 - 164
4X-RAY DIFFRACTION4DD3 - 1643 - 164
5X-RAY DIFFRACTION5EE3 - 1643 - 164
6X-RAY DIFFRACTION6FF3 - 1643 - 164
7X-RAY DIFFRACTION7GG3 - 1643 - 164
8X-RAY DIFFRACTION8HH3 - 1643 - 164
9X-RAY DIFFRACTION9II3 - 1643 - 164
10X-RAY DIFFRACTION10JJ3 - 1643 - 164
11X-RAY DIFFRACTION11KK3 - 1643 - 164
12X-RAY DIFFRACTION12LL3 - 1643 - 164

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