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- PDB-2pli: Crystal structure of putative Mg2+ and Co2+ transporter(CorC)asso... -

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Basic information

Entry
Database: PDB / ID: 2pli
TitleCrystal structure of putative Mg2+ and Co2+ transporter(CorC)associated region from Neisseria meningitidis MC58
ComponentsUncharacterized protein
KeywordsSTRUCTURAL GENOMICS / UNKNOWN FUNCTION / CorC-associated region / MCSG / PSI2 / Protein Structure Initiative / Midwest Center for Structural Genomics
Function / homology
Function and homology information


flavin adenine dinucleotide binding / metal ion binding / plasma membrane
Similarity search - Function
Transporter-associated domain / Transporter associated domain / Transporter associated domain / Ion transporter-like, CBS domain / Uridine Diphospho-n-acetylenolpyruvylglucosamine Reductase; domain 3 - #10 / Uridine Diphospho-n-acetylenolpyruvylglucosamine Reductase; domain 3 / FAD-binding, type PCMH, subdomain 2 / FAD-binding, type PCMH-like superfamily / CBS domain superfamily / CBS domain ...Transporter-associated domain / Transporter associated domain / Transporter associated domain / Ion transporter-like, CBS domain / Uridine Diphospho-n-acetylenolpyruvylglucosamine Reductase; domain 3 - #10 / Uridine Diphospho-n-acetylenolpyruvylglucosamine Reductase; domain 3 / FAD-binding, type PCMH, subdomain 2 / FAD-binding, type PCMH-like superfamily / CBS domain superfamily / CBS domain / CBS domain / CBS domain profile. / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / CBS domain-containing protein
Similarity search - Component
Biological speciesNeisseria meningitidis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.7 Å
AuthorsNocek, B. / Duggan, E. / Gu, M. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: To be Published
Title: Structure of putative Mg2+ and Co2+ transporter(CorC)associated region from Neisseria meningitidis MC58.
Authors: Nocek, B. / Duggan, E. / Gu, M. / Joachimiak, A.
History
DepositionApr 19, 2007Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 22, 2007Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Derived calculations ...Advisory / Derived calculations / Source and taxonomy / Version format compliance
Remark 300 BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 4 ... BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 4 CHAIN(S). AUTHORS STATE THAT THE BIOLOGICAL UNIT OF THIS PROTEIN IS UNKNOWN.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Uncharacterized protein
B: Uncharacterized protein
C: Uncharacterized protein
D: Uncharacterized protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,88525
Polymers40,4964
Non-polymers1,38921
Water8,197455
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
2
B: Uncharacterized protein
C: Uncharacterized protein
hetero molecules

A: Uncharacterized protein
D: Uncharacterized protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,88525
Polymers40,4964
Non-polymers1,38921
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_655-x+1,y+1/2,-z+1/21
Buried area4480 Å2
ΔGint-403 kcal/mol
Surface area18520 Å2
MethodPISA
Unit cell
Length a, b, c (Å)53.718, 67.991, 129.044
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
Uncharacterized protein


Mass: 10123.986 Da / Num. of mol.: 4 / Fragment: Residues 187-274
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Neisseria meningitidis (bacteria) / Strain: MC58 / Gene: NMB0537 / Plasmid: pMCSG7 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q9K0P8
#2: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: Zn
#3: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#4: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C2H3O2
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 455 / 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: 1

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Sample preparation

CrystalDensity Matthews: 2.91 Å3/Da / Density % sol: 57.72 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 0.2M Zinc acetate, 0.1M Imidazole, 10% PEG 8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
11001
21001
1,21
Diffraction source
SourceSiteBeamlineIDWavelength (Å)
SYNCHROTRONAPS 19-ID10.9794
SYNCHROTRONAPS 19-BM21.282
Detector
TypeIDDetectorDateDetails
ADSC QUANTUM 3151CCDMar 19, 2007mirrors
SBC-32CCDApr 1, 2007
Radiation
IDProtocolMonochromatic (M) / Laue (L)Scattering typeWavelength-ID
1SINGLE WAVELENGTHMx-ray1
2SINGLE WAVELENGTHMx-ray1
Radiation wavelength
IDWavelength (Å)Relative weight
10.97941
21.2821
ReflectionResolution: 1.7→30 Å / Num. all: 52593 / Num. obs: 52593 / % possible obs: 99.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.8 % / Rmerge(I) obs: 0.075 / Net I/σ(I): 25.1
Reflection shellResolution: 1.7→1.73 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.36 / Mean I/σ(I) obs: 2.83 / % possible all: 99.5

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Processing

Software
NameVersionClassification
REFMAC5.2.0019refinement
ADSCQuantumdata collection
HKL-3000data reduction
HKL-3000data scaling
SHELXDphasing
SHELXEmodel building
MLPHAREphasing
DMphasing
SOLVEphasing
RESOLVEphasing
ARP/wARPmodel building
CCP4phasing
Omodel building
Cootmodel building
RefinementMethod to determine structure: SAD / Resolution: 1.7→30 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.938 / SU B: 2.852 / SU ML: 0.058 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.09 / ESU R Free: 0.095 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.21539 2677 5.1 %RANDOM
Rwork0.17663 ---
all0.1798 52593 --
obs0.17854 49805 99.59 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 10.282 Å2
Baniso -1Baniso -2Baniso -3
1--0.37 Å20 Å20 Å2
2--0.24 Å20 Å2
3---0.14 Å2
Refinement stepCycle: LAST / Resolution: 1.7→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2569 0 49 455 3073
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0160.0212776
X-RAY DIFFRACTIONr_bond_other_d0.0010.021850
X-RAY DIFFRACTIONr_angle_refined_deg1.5581.9353764
X-RAY DIFFRACTIONr_angle_other_deg0.93234471
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.0235353
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.55222.937143
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.18615466
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.9321532
X-RAY DIFFRACTIONr_chiral_restr0.0930.2425
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.023192
X-RAY DIFFRACTIONr_gen_planes_other0.0020.02604
X-RAY DIFFRACTIONr_nbd_refined0.2270.2539
X-RAY DIFFRACTIONr_nbd_other0.2010.22047
X-RAY DIFFRACTIONr_nbtor_refined0.1730.21355
X-RAY DIFFRACTIONr_nbtor_other0.0870.21610
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1820.2322
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined0.2250.218
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.3780.244
X-RAY DIFFRACTIONr_symmetry_vdw_other0.4750.245
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.2650.227
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined0.3480.25
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.2771.52053
X-RAY DIFFRACTIONr_mcbond_other0.2721.5707
X-RAY DIFFRACTIONr_mcangle_it1.59822751
X-RAY DIFFRACTIONr_scbond_it3.09231141
X-RAY DIFFRACTIONr_scangle_it4.3554.51010
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.7→1.745 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.276 196 -
Rwork0.205 3591 -
obs--98.98 %
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)
17.713-1.1429-6.90644.25850.478215.22080.05660.001-0.2259-0.0421-0.15840.3234-0.2508-0.42260.1017-0.0137-0.0006-0.05840.05450.00420.051924.38965.029213.2665
26.7381-0.00275.13520.3218-0.93456.6151-0.0490.34330.04650.0042-0.08660.1171-0.18460.26860.13560.0531-0.0044-0.04290.04250.03270.020229.48249.47434.1852
31.7766-0.14670.83532.0379-3.831317.4204-0.059-0.1310.02620.12760.04980.1188-0.2989-0.13030.00920.0391-0.0054-0.01820.03220.0050.031730.10625.879613.4967
41.44430.1490.68332.0826-0.10942.56820.0558-0.0304-0.2145-0.0959-0.0211-0.09710.07930.0716-0.03470.02560.0049-0.02010.00230.01560.072532.0992-4.688511.4682
57.7298-5.04163.58775.2549-0.6055.33290.1422-0.4626-0.53650.3169-0.1702-0.94380.0480.36180.0281-0.04-0.0385-0.1270.00860.10760.269441.2152-8.643616.587
69.79283.17231.04241.15720.36610.75370.2323-0.1405-0.4727-0.0255-0.0301-0.19650.11160.0678-0.2023-0.00710.014-0.03020.03750.03110.088542.3774-0.478618.4738
71.4446-1.6790.63322.7098-1.45563.2844-0.0154-0.03840.00980.0353-0.12720.0273-0.24670.14430.14260.0173-0.0203-0.00420.05870.02040.043842.863511.367517.991
813.8851-0.91163.50484.76880.86619.25960.07350.3653-0.3918-0.2925-0.0828-0.46240.04810.16110.0094-0.00990.02060.03710.0258-0.01040.057842.16782.37397.6769
91.785-0.6575-0.52770.39180.6019.62990.0722-0.2030.09170.0320.0038-0.0085-0.10770.0864-0.0760.0288-0.0355-0.01380.0603-0.00990.018438.37238.82523.7698
101.25330.9872.51760.86321.65136.3365-0.07540.13250.0382-0.0620.0898-0.01620.08220.5609-0.01430.03530.0096-0.01190.07320.01790.02237.08725.90648.6895
114.01052.2449-1.26046.6616-4.3132.8039-0.2428-0.24420.15280.09060.1705-0.24970.02170.13730.07230.0420.03980.00910.0458-0.01620.029920.1438-5.420422.9102
120.62240.1006-0.451726.1849-5.39472.0615-0.1551-0.24830.05440.16120.26550.47890.00320.1008-0.1104-0.00710.0408-0.01460.07780.03410.024614.6181-8.391424.7557
131.9132-0.12160.56542.2915-0.36971.1484-0.04350.02450.0308-0.14250.0580.09780.09750.0083-0.01450.01540.006-0.02250.04940.02850.042712.9169-3.122413.7779
142.6653-1.24680.760332.872-13.20645.33140.18830.177-0.2709-0.75280.17961.0515-0.0475-0.5039-0.3679-0.00360.0299-0.0670.09990.04810.05224.5756-1.19399.821
156.5350.1588-2.71971.5672.55815.53740.03460.11990.4603-0.16710.02710.1192-0.1511-0.27-0.0618-0.01210.0276-0.03880.0540.03070.09147.84555.648615.0169
1614.4774-2.9313-1.23664.54092.59192.4317-0.2077-0.09220.0801-0.0620.18190.11220.04760.01740.0258-0.05210.0189-0.02990.08510.00890.05551.29625.032220.8277
175.1895-1.38971.95257.6355-1.33145.3648-0.242-0.84670.09240.21780.08340.32940.0394-0.15550.1586-0.07580.03960.01940.1527-0.01440.04343.86434.051329.8748
183.96282.56611.69664.91923.01072.86480.0394-0.0611-0.20360.2106-0.06950.21770.0024-0.18820.0301-0.072-0.0005-0.01860.07560.04290.08625.6134-3.850823.7831
199.0484-7.5827.229431.6284-5.282111.7167-0.2763-0.31870.9713-0.2008-0.29660.0849-0.55230.50630.57290.01060.023-0.07110.0503-0.09810.078811.415712.497828.9962
200.93680.1641-0.14313.26830.89230.0854-0.1072-0.2774-0.1779-0.14230.04220.2058-0.1107-0.08510.065-0.0248-0.0048-0.00650.08410.04330.05619.9444-3.474824.9146
215.0399-6.6862.926713.6777-6.41853.9422-0.0043-0.1348-0.02880.25090.01980.0022-0.22310.0233-0.01550.0345-0.0186-0.03230.02430.0320.037819.57634.64216.2715
228.063-2.3170.08870.72430.68168.5561-0.08530.2152-0.123-0.08330.04580.07450.04740.17770.03950.0535-0.0054-0.04190.02090.01410.028624.58460.660.9647
232.13540.12130.14334.2405-3.41562.77840.0453-0.00370.14510.29210.04050.0734-0.1698-0.0411-0.08580.0644-0.0007-0.00910.02820.01890.015614.701111.93030.6802
243.2085-2.91532.15442.6511-2.02863.73230.10480.1810.1459-0.0162-0.1355-0.11890.0160.12330.03080.0425-0.0014-0.03010.02030.04270.035118.549114.6176-6.5198
251.54150.17543.33157.13940.73947.21830.2508-0.1316-0.0266-0.3483-0.08570.2540.099-0.0053-0.16510.07640.0107-0.04690.01090.0270.01459.986510.2114-8.3969
260.10910.4284-1.04027.9045-2.541310.30190.1935-0.2511-0.5161-0.91430.14470.80440.4572-0.5547-0.33830.1831-0.0853-0.2737-0.05380.04490.1035.43671.6559-10.9253
2715.06686.5897-8.265912.709-5.41674.8650.5814-0.0709-0.7644-0.0109-0.1975-0.36910.29170.5234-0.38390.1049-0.0904-0.1370.0210.0064-0.018711.7971-2.8321-7.8406
2813.55351.50510.72147.2414-4.608314.44170.14240.3995-0.1113-0.1547-0.0058-0.1080.11140.1221-0.13660.06730.0208-0.03750.00070.0125-0.030419.48084.5721-9.7015
2926.6729-4.538-2.07524.38441.27635.67980.1533-0.108-0.3146-0.22990.00830.68140.6461-0.6551-0.16150.0007-0.1577-0.12420.03750.08110.11193.36840.7604-1.9061
306.1905-1.46922.02481.22760.41731.57930.00470.27820.2203-0.1170.09890.00180.5305-0.0311-0.10360.0761-0.0031-0.05120.00580.0252-0.001817.30052.82-3.1277
3111.0608-1.57778.97384.0594-2.32397.5647-0.05020.08170.05890.1645-0.0024-0.2465-0.1153-0.06420.05260.04350.0242-0.00310.04170.00380.012824.5336-11.115120.724
3211.7763-4.82274.760410.4677-1.29972.94850.103-0.0319-0.4301-0.34170.1080.1420.0812-0.2608-0.2110.05250.0037-0.00830.02460.03370.024718.6772-15.88517.1059
332.1575-0.3252-0.3755.9693-3.46942.1651-0.2044-0.15830.08810.3188-0.0885-0.6539-0.319-0.09340.29290.03060.0104-0.07310.01140.00610.072329.4471-17.16426.6144
342.1124-1.11060.27264.6274-2.76522.2763-0.1439-0.067-0.00380.14140.1558-0.0165-0.0171-0.282-0.01190.03840.0495-0.01230.07390.0191-0.007921.8146-22.392329.4426
3510.06763.67184.606214.9331-6.9867.63190.0343-0.46790.0035-0.2932-0.1512-0.1760.0871-0.18640.11690.01230.0325-0.04540.05790.02920.019533.0398-27.542932.2992
361.1905-3.30370.392314.48740.6275.4144-0.0051-0.05770.231-0.0309-0.2672-0.32910.46710.11190.27230.05790.02730.0092-0.00540.03310.046732.4105-28.234724.0615
375.4289-3.7338-8.06893.6974.455613.05270.17150.36370.01410.31810.2362-0.3904-0.2369-0.0575-0.40760.02830.07550.059-0.01660.01870.04436.0755-29.899416.5832
389.8171.2971-4.2574.7215-2.97743.3025-0.20240.0891-0.0957-0.6150.0842-0.1030.4502-0.30250.11820.09940.00510.0391-0.0378-0.00150.021925.9971-26.456116.5509
3915.26983.8086-1.73024.9399-1.39564.926-0.2443-0.16850.0119-0.4078-0.5331-0.72690.38550.61290.7773-0.01170.09170.150.02010.16730.187338.8493-20.672515.9433
409.4206-0.40441.74652.5035-0.31132.4931-0.3389-0.0954-0.4095-0.42280.0615-0.11030.1516-0.0530.27740.03210.0160.0187-0.02630.01180.076427.1876-20.199217.9889
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA5 - 108 - 13
2X-RAY DIFFRACTION2AA11 - 1614 - 19
3X-RAY DIFFRACTION3AA17 - 2020 - 23
4X-RAY DIFFRACTION4AA21 - 3524 - 38
5X-RAY DIFFRACTION5AA36 - 4139 - 44
6X-RAY DIFFRACTION6AA42 - 5445 - 57
7X-RAY DIFFRACTION7AA55 - 6158 - 64
8X-RAY DIFFRACTION8AA62 - 6865 - 71
9X-RAY DIFFRACTION9AA69 - 7872 - 81
10X-RAY DIFFRACTION10AA79 - 8882 - 91
11X-RAY DIFFRACTION11BB6 - 139 - 16
12X-RAY DIFFRACTION12BB14 - 2017 - 23
13X-RAY DIFFRACTION13BB21 - 3424 - 37
14X-RAY DIFFRACTION14BB35 - 3938 - 42
15X-RAY DIFFRACTION15BB40 - 4743 - 50
16X-RAY DIFFRACTION16BB48 - 5351 - 56
17X-RAY DIFFRACTION17BB54 - 6157 - 64
18X-RAY DIFFRACTION18BB62 - 7365 - 76
19X-RAY DIFFRACTION19BB74 - 7877 - 81
20X-RAY DIFFRACTION20BB79 - 8782 - 90
21X-RAY DIFFRACTION21CC7 - 1210 - 15
22X-RAY DIFFRACTION22CC13 - 1716 - 20
23X-RAY DIFFRACTION23CC18 - 2721 - 30
24X-RAY DIFFRACTION24CC28 - 4131 - 44
25X-RAY DIFFRACTION25CC42 - 5145 - 54
26X-RAY DIFFRACTION26CC52 - 5755 - 60
27X-RAY DIFFRACTION27CC58 - 6261 - 65
28X-RAY DIFFRACTION28CC63 - 6966 - 72
29X-RAY DIFFRACTION29CC70 - 7873 - 81
30X-RAY DIFFRACTION30CC79 - 8782 - 90
31X-RAY DIFFRACTION31DD7 - 1310 - 16
32X-RAY DIFFRACTION32DD14 - 1717 - 20
33X-RAY DIFFRACTION33DD18 - 2721 - 30
34X-RAY DIFFRACTION34DD28 - 3731 - 40
35X-RAY DIFFRACTION35DD38 - 4341 - 46
36X-RAY DIFFRACTION36DD44 - 5147 - 54
37X-RAY DIFFRACTION37DD52 - 5755 - 60
38X-RAY DIFFRACTION38DD58 - 6961 - 72
39X-RAY DIFFRACTION39DD70 - 7873 - 81
40X-RAY DIFFRACTION40DD79 - 8782 - 90

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