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- PDB-2w1k: Crystal Structure of Sortase C-3 (SRTC-3) from Streptococcus pneu... -

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Basic information

Entry
Database: PDB / ID: 2w1k
TitleCrystal Structure of Sortase C-3 (SRTC-3) from Streptococcus pneumoniae
ComponentsPUTATIVE SORTASE
KeywordsTRANSFERASE / PILUS / SORTASE / PNEUMOCOCCUS / PATHOGENICITY
Function / homology
Function and homology information


membrane => GO:0016020 / hydrolase activity
Similarity search - Function
Sortase C / Sortase; Chain: A; / Sortase / Sortase family / Sortase domain superfamily / Sortase domain / Beta Barrel / Mainly Beta
Similarity search - Domain/homology
Biological speciesSTREPTOCOCCUS PNEUMONIAE (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.14 Å
AuthorsManzano, C. / Contreras-Martel, C. / El Mortaji, L. / Izore, T. / Fenel, D. / Vernet, T. / Schoehn, G. / Di Guilmi, A.M. / Dessen, A.
CitationJournal: Structure / Year: 2008
Title: Sortase-Mediated Pilus Fiber Biogenesis in Streptococcus Pneumoniae.
Authors: Manzano, C. / Contreras-Martel, C. / El Mortaji, L. / Izore, T. / Fenel, D. / Vernet, T. / Schoehn, G. / Di Guilmi, A.M. / Dessen, A.
History
DepositionOct 17, 2008Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 23, 2008Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.2May 23, 2018Group: Data collection / Structure summary / Category: struct / Item: _struct.title
Revision 1.3Dec 13, 2023Group: Data collection / Database references ...Data collection / Database references / 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
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf
Remark 700 SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA", "BA" IN EACH CHAIN ON SHEET RECORDS ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA", "BA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 9-STRANDED BARREL THIS IS REPRESENTED BY A 10-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: PUTATIVE SORTASE
B: PUTATIVE SORTASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,2154
Polymers56,8252
Non-polymers3902
Water9,098505
1
A: PUTATIVE SORTASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,6082
Polymers28,4121
Non-polymers1951
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
2
B: PUTATIVE SORTASE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,6082
Polymers28,4121
Non-polymers1951
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
Unit cell
Length a, b, c (Å)122.638, 122.638, 122.638
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number195
Space group name H-MP23

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Components

#1: Protein PUTATIVE SORTASE / SORTASE C-3 / SORTASE D


Mass: 28412.365 Da / Num. of mol.: 2 / Fragment: RESIDUES 32-283
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) STREPTOCOCCUS PNEUMONIAE (bacteria) / Strain: TIGR4 / Plasmid: PLIM (PROTEIN EXPERT, GRENOBLE) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): RIL CELLS (INVITROGEN)
References: UniProt: Q97SB7, UniProt: A7KT36*PLUS, EC: 2.3.2.12
#2: Chemical ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID


Mass: 195.237 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H13NO4S / Comment: pH buffer*YM
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 505 / Source method: isolated from a natural source / Formula: H2O
Sequence detailsSIGNAL PEPTIDE AND TRANSMEMBRANE DOMAIN DELETED

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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: 2.41 Å3/Da / Density % sol: 48.96 % / Description: NONE
Crystal growpH: 5 / Details: 100 MM MES PH 5.0, 0.5 M (NH4)2SO4, 1.0 M LISO4

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU ROTAFLEX / Wavelength: 1.5418
DetectorType: RIGAKU IMAGE PLATE / Detector: IMAGE PLATE / Date: Mar 31, 2008
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.14→43.35 Å / Num. obs: 31007 / % possible obs: 90.8 % / Observed criterion σ(I): 3 / Redundancy: 6.6 % / Biso Wilson estimate: 35.09 Å2 / Rsym value: 0.1 / Net I/σ(I): 14.3
Reflection shellResolution: 2.14→2.27 Å / Redundancy: 6 % / Mean I/σ(I) obs: 4.2 / Rsym value: 0.52 / % possible all: 76.3

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Processing

Software
NameVersionClassification
REFMAC5.4.0067refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2W1J
Resolution: 2.14→43.35 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.917 / SU B: 9.811 / SU ML: 0.139 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.189 / ESU R Free: 0.182 / Stereochemistry target values: MAXIMUM LIKELIHOOD
RfactorNum. reflection% reflectionSelection details
Rfree0.241 1674 5 %RANDOM
Rwork0.18 ---
obs0.183 32021 100 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 37.68 Å2
Refinement stepCycle: LAST / Resolution: 2.14→43.35 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3296 0 24 505 3825
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0280.0223422
X-RAY DIFFRACTIONr_bond_other_d0.0280.0223422
X-RAY DIFFRACTIONr_angle_refined_deg2.2961.9634658
X-RAY DIFFRACTIONr_angle_other_deg2.2961.9634658
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.9755422
X-RAY DIFFRACTIONr_dihedral_angle_2_deg40.43624.699166
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.98815562
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.2071516
X-RAY DIFFRACTIONr_chiral_restr0.2250.2512
X-RAY DIFFRACTIONr_gen_planes_refined0.0120.0212638
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_it1.4571.52088
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it2.47423388
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it3.83731334
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it5.4594.51266
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: 2.14→2.2 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.297 135
Rwork0.251 2294
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)
113.51272.4571-1.87977.9794-0.78529.6521-0.0578-0.0792-0.59730.06420.03770.7160.2336-0.78040.02020.1796-0.01040.01680.1693-0.01370.122938.569511.519-14.5021
24.5285-3.12473.11332.4195-1.49113.7804-0.0417-0.1807-0.73960.20490.16370.43990.555-0.4665-0.1220.1827-0.00330.02120.18130.02010.217547.2739.4452-8.9453
39.1758-0.0808-1.16226.51780.767210.819-0.0435-0.3707-0.54860.32580.05130.10320.5697-0.1583-0.00780.09740.0095-0.0120.1188-0.00390.12255.29118.0078-13.1469
43.0268-1.8176-0.94722.45661.21817.0306-0.02530.10390.0617-0.1352-0.0901-0.3118-0.06350.27230.11550.0524-0.0026-0.00980.0595-0.0090.132660.69866.7903-25.2511
518.2568-8.82573.78084.8556-1.28081.29070.47460.7676-1.3812-0.2163-0.15-0.05260.89340.7709-0.32460.2731-0.01370.02710.2670.03130.276558.64265.171-38.7609
621.791-15.9436-5.490312.08383.24432.8102-0.01120.6954-1.0024-0.4097-0.04850.47990.9792-0.21110.05970.2186-0.0024-0.00780.20920.01060.20345.27916.599-40.2339
711.4795-7.1919-13.6595.39388.28116.33851.03441.8189-2.8539-2.6748-0.01051.6548-1.093-1.6512-1.02390.8344-0.0796-0.2570.3368-0.00270.511847.7453-1.3109-36.6705
88.4476-1.64423.2258.5385-2.67851.7430.1756-0.0875-0.36330.00210.0077-0.00860.18170.1459-0.18330.05860.0248-0.00750.0641-0.00580.092753.53070.2255-23.599
91.2996-0.79270.90342.1675-0.94481.2939-0.0566-0.10390.0170.1420.00480.066-0.0507-0.23150.05180.07850.0116-0.00470.1056-0.02560.069541.231613.5581-23.4133
1011.5239-0.4610.86431.0922-2.13386.83090.07630.6362-0.6189-0.21720.05140.20810.7557-0.1027-0.12770.1132-0.00040.00370.06660.01490.120243.60673.3617-30.042
111.357-0.2203-0.34682.44293.03713.7798-0.0841-0.0686-0.15290.4254-0.050.1020.243-0.33730.13410.0879-0.0077-0.0260.0988-0.01420.109239.50915.2577-29.1048
122.6522-0.0196-0.19421.5721-0.42841.0606-0.0150.03440.10360.0375-0.0108-0.027-0.04460.02910.02580.06080.0034-0.00370.0642-0.00420.05952.506413.2878-30.2863
136.25723.981-0.84856.5487-3.54376.71970.1271-0.3734-0.51160.22590.1732-0.04430.2453-0.4586-0.30030.10910.0348-0.04650.1621-0.00460.164131.587810.923-34.2513
143.00213.194-1.2023.4737-1.32640.5112-0.0307-0.3645-0.06930.04130.0166-0.0222-0.313-0.08840.01410.1220.0475-0.06460.1625-0.03660.079134.430116.6496-33.0002
152.04670.33610.17721.01670.93431.495-0.01050.20360.2169-0.1517-0.05340.1922-0.1993-0.13060.0640.08240.0347-0.02070.1053-0.01870.139441.478126.5411-30.8518
165.00790.25561.39380.5311.62685.06090.0236-0.2393-0.10970.1108-0.01240.04590.14080.0442-0.01120.08310.00180.00480.0778-0.01760.098649.089816.8036-16.3832
171.902-0.73023.56610.9225-1.481412.1599-0.02330.24760.2703-0.2368-0.03490.0456-0.48720.19020.05820.103-0.0077-0.00150.1043-0.0070.142348.925925.9971-29.5328
181.40850.1810.93460.37840.1120.814-0.03260.2263-0.0548-0.1763-0.0021-0.0691-0.02410.130.03480.1026-0.0003-0.01520.10.00570.081749.653116.7864-40.3165
191.23360.63171.31640.77290.64853.5431-0.05710.0956-0.0113-0.1430.10270.0262-0.3635-0.0547-0.04560.04830.0386-0.01830.07350.00110.096247.076120.3254-31.4059
201.4063-1.35372.27772.83720.65248.96510.1067-0.1080.0233-0.0195-0.16440.1248-0.2837-0.33150.05770.07570.04550.02310.0949-0.00240.104543.289425.061-12.1696
2112.0336-0.52281.95990.0550.4027.67270.01520.0150.4740.1378-0.0909-1.1466-0.68121.30040.07570.21960.0222-0.00430.1848-0.01110.23186.423114.931-12.2432
223.50032.9285-0.607511.4969-4.22652.844-0.2463-0.8954-0.93410.68640.11730.15770.5923-0.06330.1290.17410.00480.00140.20370.01040.181478.19411.0563-9.9087
235.9229-2.36010.112111.0025-0.33535.702-0.0615-0.4349-0.39020.50110.0709-0.26030.47060.3569-0.00940.107-0.0170.00810.1537-0.00350.138467.819312.166-8.1635
243.22090.9884-1.58238.29321.86954.70990.05080.03120.1354-0.1997-0.01480.3543-0.2566-0.3137-0.0360.0385-0.0010.00030.0907-0.0040.04561.945925.2499-6.7865
258.13420.7112-4.8010.0704-0.2297.27960.2034-0.9610.66310.5932-0.26060.6721-0.3702-0.25350.05720.2380.02990.00320.24950.00460.284364.154838.877-5.2703
2629.3914-9.1395-11.53035.09136.71139.0979-0.0999-1.52670.92710.88490.1257-0.2571-0.54930.3684-0.02580.1975-0.008300.17960.02480.178177.376140.3171-6.5311
2711.4747-14.1922-6.378317.55337.88883.54541.1984-2.01622.2935-0.9204-1.4263-0.7687-1.98042.17980.22790.8302-0.4011-0.08780.67480.09050.454374.814236.73471.5206
287.55263.5033-8.74971.625-4.058610.13670.0348-0.28570.13110.36340.00590.1315-0.25330.5118-0.04060.05440.0084-0.01090.1020.00270.066468.736324.5854-0.8216
294.0163-1.67190.70254.85080.19286.6759-0.0816-0.1777-0.32460.26340.0654-0.02880.20590.10840.01620.0492-0.0185-0.0080.05750.0040.087875.760320.9525-2.8626
302.53830.1799-2.76332.323-1.35958.0556-0.10450.0659-0.0699-0.06140.1-0.33930.25380.09760.00450.0675-0.00550.02150.0661-0.0420.125583.913324.3904-18.2965
317.6162-0.3084-2.07758.6888-1.86462.69820.0017-0.45170.38410.5166-0.0014-0.3987-0.27750.3357-0.00020.11180.00320.00090.11980.00090.083380.13129.6758-2.9087
322.21530.47830.21451.8590.40880.1808-0.059-0.0203-0.02750.03650.0398-0.0278-0.06610.07160.01920.0807-0.01050.01090.09010.00220.040574.048729.3587-9.4996
334.39610.680.10710.7532-0.11090.51560.0015-0.0123-0.103-0.11580.0224-0.0645-0.076-0.0734-0.02390.0756-0.0143-0.00270.1024-0.00770.094272.470131.8874-15.7358
343.35880.89094.36982.76080.188112.63880.0173-0.5016-0.42190.6607-0.078-0.08590.5888-0.09480.06070.1514-0.02160.01640.1750.00880.214992.03532.6871-10.281
355.7543-4.94684.6564.2526-4.00263.76740.1367-0.1873-0.2184-0.5217-0.035-0.0648-0.1518-0.0925-0.10170.1079-0.09410.04550.0852-0.08030.159987.655633.2869-16.8813
361.49140.90870.10040.74330.71352.2506-0.06040.12460.1221-0.18120.0148-0.0757-0.12680.25090.04550.0766-0.01510.02960.1065-0.00250.125180.402129.7462-25.3031
377.6022.8729-1.5757.92892.04991.3487-0.0368-0.0969-0.27380.311-0.092-0.15010.1110.03240.12890.06310.00150.00130.0844-0.01720.087373.281814.9539-16.8599
382.19413.1622-1.03027.6794-0.93891.1763-0.05830.13430.049-0.26840.00240.1035-0.20480.18950.05590.0911-0.0223-0.00820.1227-0.02020.042473.294628.4442-25.9244
390.76240.6360.13661.06360.02430.3578-0.02300.1587-0.06990.01420.0611-0.13650.00410.00880.0845-0.0150.00080.08270.00420.082474.085236.7174-18.3525
400.79111.8811-1.43098.5216-0.19245.1330.00690.1291-0.18-0.24860.1168-0.3705-0.08680.2944-0.12370.08470.02720.0320.0988-0.00560.108379.374512.1378-25.0518
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A37 - 43
2X-RAY DIFFRACTION2A44 - 49
3X-RAY DIFFRACTION3A50 - 56
4X-RAY DIFFRACTION4A57 - 67
5X-RAY DIFFRACTION5A68 - 72
6X-RAY DIFFRACTION6A73 - 77
7X-RAY DIFFRACTION7A78 - 83
8X-RAY DIFFRACTION8A84 - 89
9X-RAY DIFFRACTION9A90 - 109
10X-RAY DIFFRACTION10A110 - 115
11X-RAY DIFFRACTION11A116 - 122
12X-RAY DIFFRACTION12A123 - 144
13X-RAY DIFFRACTION13A145 - 150
14X-RAY DIFFRACTION14A151 - 155
15X-RAY DIFFRACTION15A156 - 166
16X-RAY DIFFRACTION16A167 - 173
17X-RAY DIFFRACTION17A174 - 181
18X-RAY DIFFRACTION18A182 - 210
19X-RAY DIFFRACTION19A211 - 228
20X-RAY DIFFRACTION20A229 - 242
21X-RAY DIFFRACTION21B36 - 42
22X-RAY DIFFRACTION22B43 - 47
23X-RAY DIFFRACTION23B48 - 56
24X-RAY DIFFRACTION24B57 - 67
25X-RAY DIFFRACTION25B68 - 72
26X-RAY DIFFRACTION26B73 - 77
27X-RAY DIFFRACTION27B78 - 83
28X-RAY DIFFRACTION28B84 - 88
29X-RAY DIFFRACTION29B89 - 96
30X-RAY DIFFRACTION30B97 - 109
31X-RAY DIFFRACTION31B110 - 117
32X-RAY DIFFRACTION32B118 - 132
33X-RAY DIFFRACTION33B133 - 145
34X-RAY DIFFRACTION34B146 - 151
35X-RAY DIFFRACTION35B152 - 155
36X-RAY DIFFRACTION36B156 - 167
37X-RAY DIFFRACTION37B168 - 173
38X-RAY DIFFRACTION38B174 - 180
39X-RAY DIFFRACTION39B181 - 228
40X-RAY DIFFRACTION40B229 - 242

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  • This page is also the successor to EM Navigator detail page, and also detail information page/front-end page for Omokage search.
  • The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.

Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi

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