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- PDB-3dfz: SirC, precorrin-2 dehydrogenase -

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Basic information

Entry
Database: PDB / ID: 3dfz
TitleSirC, precorrin-2 dehydrogenase
ComponentsPrecorrin-2 dehydrogenase
KeywordsOXIDOREDUCTASE / NAD dehydrogenase / Cobalamin biosynthesis / NAD / Porphyrin biosynthesis
Function / homology
Function and homology information


precorrin-2 dehydrogenase / precorrin-2 dehydrogenase activity / siroheme biosynthetic process / ferrochelatase activity / cobalamin biosynthetic process
Similarity search - Function
SirC, precorrin-2 dehydrogenase, C-terminal helical domain-like / Precorrin-2 dehydrogenase, C-terminal helical domain / Siroheme biosynthesis protein Met8 / Sirohaem synthase, N-terminal / Siroheme synthase, central domain / Putative NAD(P)-binding / Sirohaem biosynthesis protein central / Helicase, Ruva Protein; domain 3 / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily ...SirC, precorrin-2 dehydrogenase, C-terminal helical domain-like / Precorrin-2 dehydrogenase, C-terminal helical domain / Siroheme biosynthesis protein Met8 / Sirohaem synthase, N-terminal / Siroheme synthase, central domain / Putative NAD(P)-binding / Sirohaem biosynthesis protein central / Helicase, Ruva Protein; domain 3 / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Rossmann fold / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Precorrin-2 dehydrogenase
Similarity search - Component
Biological speciesBacillus megaterium (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MAD / Resolution: 2.3 Å
AuthorsSchubert, H.L. / Hill, C.P. / Warren, M.J.
CitationJournal: Biochem.J. / Year: 2008
Title: Structure and function of SirC from Bacillus megaterium: a metal-binding precorrin-2 dehydrogenase
Authors: Schubert, H.L. / Rose, R.S. / Leech, H.K. / Brindley, A.A. / Hill, C.P. / Rigby, S.E.J. / Warren, M.J.
History
DepositionJun 12, 2008Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Oct 21, 2008Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Non-polymer description / Version format compliance
Revision 1.2Oct 25, 2017Group: Refinement description / Category: software
Revision 1.3Mar 20, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_special_symmetry / 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 / _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: Precorrin-2 dehydrogenase
B: Precorrin-2 dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,7419
Polymers51,0722
Non-polymers6687
Water3,675204
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6280 Å2
ΔGint-94 kcal/mol
Surface area21130 Å2
MethodPISA
Unit cell
Length a, b, c (Å)108.595, 108.595, 201.028
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number155
Space group name H-MH32
Components on special symmetry positions
IDModelComponents
11A-206-

SO4

21A-206-

SO4

31B-203-

SO4

41A-208-

HOH

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Components

#1: Protein Precorrin-2 dehydrogenase / / SirC


Mass: 25536.162 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bacillus megaterium (bacteria) / Gene: sirC / Plasmid: pET16b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)Codon* RIL / References: UniProt: P61818, precorrin-2 dehydrogenase
#2: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO4
#3: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 204 / 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: 2.23 Å3/Da / Density % sol: 44.92 % / Mosaicity: 0.266 °
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6
Details: (NH3)4SO4, MES, LiCl, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
11001
21001
Diffraction source
SourceSiteBeamlineTypeIDWavelength (Å)
ROTATING ANODERIGAKU MICROMAX-007 HF11.54
SYNCHROTRONNSLS X29A21.0772, 1.0723, 1.0540
Detector
TypeIDDetectorDateDetails
RIGAKU RAXIS IV1IMAGE PLATEApr 11, 2004mirros
ADSC QUANTUM 3152CCDJun 9, 2004
Radiation
IDMonochromatorProtocolScattering typeWavelength-IDMonochromatic (M) / Laue (L)
1Veri-maxSINGLE WAVELENGTHx-ray1
2Si(111)MADx-ray1M
Radiation wavelength
IDWavelength (Å)Relative weight
11.541
21.07721
31.07231
41.0541
ReflectionRedundancy: 8.5 % / Av σ(I) over netI: 9.5 / Number: 171627 / Rmerge(I) obs: 0.098 / Χ2: 1.94 / D res high: 2.3 Å / D res low: 50 Å / Num. obs: 20204 / % possible obs: 98.7
Diffraction reflection shell
Highest resolution (Å)Lowest resolution (Å)% possible obs (%)IDRmerge(I) obsChi squaredRedundancy
4.955010010.0776.0918.7
3.934.9510010.0662.9069.1
3.443.9310010.0762.0989.2
3.123.4410010.0941.4899.3
2.93.1210010.1341.2299.3
2.732.910010.1981.0489.1
2.592.7399.610.2590.9388.4
2.482.599510.3020.9097.6
2.382.4894.410.3620.8397.2
2.32.389810.460.7876.7
ReflectionResolution: 2.3→99 Å / Num. obs: 20508 / % possible obs: 99.4 % / Rmerge(I) obs: 0.062 / Χ2: 1.079 / Net I/σ(I): 18.1
Reflection shell
Resolution (Å)Rmerge(I) obsNum. unique allΧ2Diffraction-ID% possible all
2.3-2.380.35219241.0691,294.7
2.38-2.480.30920381.051,2100
2.48-2.590.25220381.0941,2100
2.59-2.720.20220281.1351,2100
2.72-2.90.15120431.1121,2100
2.9-3.120.09720511.0871,2100
3.12-3.430.06520661.0831,2100
3.43-3.930.04920771.0441,2100
3.93-4.950.03920921.0841,2100
4.95-990.03721511.031,298.8

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Phasing

PhasingMethod: MAD
Phasing set
ID
1
2
3
Phasing MAD set
Clust-IDExpt-IDSet-IDWavelength (Å)F double prime refinedF prime refined
13 wavelength11.07729.58-6.95
13 wavelength21.07235.35-19.65
13 wavelength31.0546.070.04
Phasing MAD set site
IDAtom type symbolB isoFract xFract yFract zOccupancy
1Pt10.4380.3980.1370.041
2Pt51.560.9150.5810.0440.463

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
SOLVE2.03phasing
RESOLVEphasing
REFMACrefinement
PDB_EXTRACT3.006data extraction
ADSCQuantumdata collection
RefinementMethod to determine structure: MAD / Resolution: 2.3→30 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.903 / Occupancy max: 1 / Occupancy min: 0.33 / FOM work R set: 0.795 / SU B: 14.462 / SU ML: 0.195 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.383 / ESU R Free: 0.27 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.27466 1050 5.1 %RANDOM
Rwork0.21089 ---
obs0.21411 19447 99.65 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso max: 96.37 Å2 / Biso mean: 25.19 Å2 / Biso min: 19.79 Å2
Baniso -1Baniso -2Baniso -3
1--1.66 Å2-0.83 Å20 Å2
2---1.66 Å20 Å2
3---2.48 Å2
Refinement stepCycle: LAST / Resolution: 2.3→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3163 0 36 204 3403
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.0223266
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.3981.9744404
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.8465399
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.49624.258155
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.20115626
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.21526
X-RAY DIFFRACTIONr_chiral_restr0.0910.2505
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.022383
X-RAY DIFFRACTIONr_gen_planes_other
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_it0.6391.51971
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.21123194
X-RAY DIFFRACTIONr_scbond_it1.88331295
X-RAY DIFFRACTIONr_scangle_it3.0414.51207
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.3→2.36 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.354 84 -
Rwork0.241 1344 -
all-1428 -
obs--95.84 %
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)
13.6306-0.02660.60963.5998-0.6212.4401-0.00060.0603-0.02690.00140.0328-0.1005-0.00670.1943-0.03210.20150.0030.01750.20080.00120.227911.75235.493385.4781
22.5543-0.2375-0.52422.65280.30151.7955-0.0060.0550.0507-0.02980.05820.08710.0156-0.1326-0.05230.23490.0011-0.03030.2524-0.01940.245327.112240.149187.062
32.6948-0.70870.55622.2884-0.89791.6446-0.0374-0.243-0.00610.27570.05670.2222-0.0968-0.1882-0.01940.2504-0.0082-0.0030.2417-0.00850.245424.457643.01190.6154
40.0027-0.0846-0.03022.60990.9320.33280.04130.09280.0206-0.1506-0.0124-0.0792-0.02740.0309-0.02880.24760.0006-0.00240.25560.0030.24835.855546.933888.8085
53.0627-0.7071-1.36662.05531.40482.1503-0.0493-0.1325-0.10350.2287-0.03030.26540.0507-0.14440.07970.2955-0.0015-0.0110.29880.00890.282834.945843.292494.71
62.7493-1.51050.77091.30110.08990.777-0.00190.01330.005-0.0484-0.0114-0.13880.0210.16960.01340.2389-0.0053-0.00290.2235-0.00930.220731.563330.694987.2897
70.4924-0.85850.1941.501-0.40621.1315-0.02750.24970.1644-0.3120.0194-0.0907-0.09910.05980.00820.3166-0.0011-0.00090.3249-0.0030.319433.65230.317476.8642
82.2363-1.23620.16294.1545-0.11720.60540.0370.1706-0.0651-0.2795-0.0726-0.18450.18170.17240.03570.2299-0.0062-0.00070.2417-0.00690.22522.196729.187681.285
92.2066-0.4162-0.68231.57551.16153.0155-0.0261-0.0985-0.02570.0579-0.00330.02470.03210.02910.02940.1472-0.0044-0.00460.14030.00550.161311.448847.043886.9415
102.77540.0714-0.53091.66260.11453.07070.02310.0969-0.0439-0.08420.0356-0.11290.01950.0908-0.05880.15050.0018-0.00790.15760.0160.162212.497852.700576.5144
113.77240.645-0.45091.1121.32112.0053-0.0013-0.0885-0.0706-0.0127-0.077-0.12020.08330.15190.07820.14010.0096-0.00380.1395-0.01630.15255.698251.744797.6728
122.5911-0.1839-0.28340.06880.01340.0318-0.0068-0.0418-0.30590.00680.00810.19390.218-0.193-0.00130.2329-0.0009-0.00090.2226-0.00120.2255-6.532238.473106.4836
131.5138-0.2254-0.11872.408-1.0732.0614-0.02160.0107-0.0426-0.03330.06560.34630.1474-0.2359-0.04410.17350.00650.00020.1877-0.00690.1712-7.612149.2016100.5603
140.8278-0.06470.06320.9516-0.05351.1642-0.0072-0.1199-0.11460.108-0.00550.03870.114-0.04850.01260.14460.0012-0.00130.1462-0.00210.1494-1.238355.3963106.274
151.4417-1.1444-1.72236.8847-1.46393.54260.0697-0.432-0.19160.4626-0.0431-0.13790.2060.0064-0.02670.22130.00160.00110.2335-0.00090.2255-6.363946.5426114.1053
160.80780.75780.15062.22680.30510.6752-0.00090.0388-0.0619-0.03770.0174-0.01760.0676-0.0196-0.01650.18220.0116-0.0090.1990.00670.189811.417529.132382.2961
171.3750.7853-0.22120.591-0.51181.07870.0199-0.02070.18830.0199-0.00410.053-0.1911-0.04-0.01580.28520.003-0.00070.2827-0.00070.2857-3.187927.960483.0069
181.3263-0.09580.17941.00510.03040.5940.01620.01230.0940.03750.02730.2319-0.0646-0.1889-0.04340.20050.0017-0.00060.1964-0.00490.1925-0.39621.070576.6179
191.31321.0841-3.50470.895-2.89329.35360.0244-0.5089-0.31130.35560.06720.13210.252-0.1827-0.09170.25280.0016-0.00290.2307-0.0090.2579-1.355311.983985.0303
203.4647-0.0844-1.08290.00210.02640.33850.00330.0381-0.1901-0.0105-0.0135-0.09130.18320.11520.01020.3654-0.0007-0.00220.3597-0.00180.35938.641812.694690.6785
210.80441.58610.825.0034-1.11054.7998-0.1447-0.0976-0.40790.16250.02570.08610.27730.00490.1190.2495-0.0136-0.02470.2147-0.00310.21148.053822.829786.9249
220.5001-0.26630.78281.502-0.07951.30910.0033-0.0415-0.02370.02720.00560.1036-0.0134-0.1086-0.00890.3862-0.0025-0.00060.3706-0.00050.3713.312620.343797.2181
233.5491-0.68570.09964.7349-0.58482.8596-0.1154-0.5674-0.15030.41480.0797-0.42920.18390.39490.03570.2679-0.00680.00360.2516-0.00540.242411.936626.269291.9424
240000000.0038-0.20570.11470.1834-0.04330.2414-0.0066-0.25480.03940.3034000.303400.30342.537231.166996.8463
250.4624-0.1158-0.3770.52840.18990.3256-0.0079-0.0457-0.06820.04490.01560.00760.0842-0.0046-0.00770.1652-0.0052-0.00310.1697-0.00240.17562.994442.352685.0748
261.2850.00971.10362.6149-2.11692.67510.0371-0.00790.17280.0454-0.00290.2138-0.2306-0.235-0.03420.17970.00010.00170.1835-0.00550.1882-2.632951.056383.9275
270.23990.25110.57771.24950.22441.5379-0.04260.0354-0.102-0.03040.0028-0.02260.11040.03050.03980.151-0.0007-0.00510.14530.00460.1545.003950.735166.8044
283.57951.5539-0.80940.8839-0.59690.4711-0.03720.1525-0.0872-0.10720.0554-0.4398-0.08310.3646-0.01820.2990.0092-0.00390.28770.00170.290522.186949.855659.2109
290.6603-0.00710.06111.16850.12062.04680.00240.01640.01440.0501-0.0139-0.3340.11530.330.01160.1673-0.00720.00310.14360.00210.160511.394758.301663.3456
304.53940.0036-3.36071.0195-0.38662.6326-0.05120.443-0.1533-0.46980.0143-0.69680.09480.66990.0370.29430-0.00710.2833-0.00160.28815.97555.733852.4098
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA1 - 822 - 29
2X-RAY DIFFRACTION2AA9 - 2430 - 45
3X-RAY DIFFRACTION3AA25 - 3846 - 59
4X-RAY DIFFRACTION4AA39 - 5160 - 72
5X-RAY DIFFRACTION5AA52 - 6073 - 81
6X-RAY DIFFRACTION6AA61 - 7782 - 98
7X-RAY DIFFRACTION7AA78 - 9099 - 111
8X-RAY DIFFRACTION8AA91 - 109112 - 130
9X-RAY DIFFRACTION9AA110 - 124131 - 145
10X-RAY DIFFRACTION10AA125 - 142146 - 163
11X-RAY DIFFRACTION11AA143 - 157164 - 178
12X-RAY DIFFRACTION12AA158 - 171179 - 192
13X-RAY DIFFRACTION13AA172 - 184193 - 205
14X-RAY DIFFRACTION14AA185 - 195206 - 216
15X-RAY DIFFRACTION15AA196 - 201217 - 222
16X-RAY DIFFRACTION16BB1 - 1722 - 38
17X-RAY DIFFRACTION17BB18 - 2739 - 48
18X-RAY DIFFRACTION18BB28 - 5749 - 78
19X-RAY DIFFRACTION19BB58 - 6279 - 83
20X-RAY DIFFRACTION20BB63 - 6984 - 90
21X-RAY DIFFRACTION21BB70 - 7891 - 99
22X-RAY DIFFRACTION22BB79 - 92100 - 113
23X-RAY DIFFRACTION23BB93 - 99114 - 120
24X-RAY DIFFRACTION24BB100 - 106121 - 127
25X-RAY DIFFRACTION25BB107 - 134128 - 155
26X-RAY DIFFRACTION26BB135 - 143156 - 164
27X-RAY DIFFRACTION27BB144 - 158165 - 179
28X-RAY DIFFRACTION28BB159 - 171180 - 192
29X-RAY DIFFRACTION29BB172 - 194193 - 215
30X-RAY DIFFRACTION30BB195 - 201216 - 222

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