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- PDB-5umf: Crystal Structure of a Ribulose-phosphate 3-epimerase from Neisse... -

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Basic information

Entry
Database: PDB / ID: 5umf
TitleCrystal Structure of a Ribulose-phosphate 3-epimerase from Neisseria gonorrhoeae with bound phosphate
ComponentsRibulose-phosphate 3-epimerasePhosphopentose epimerase
KeywordsISOMERASE / SSGCID / Ribulose-phosphate 3-epimerase / metal binding / pentose-phosphate shunt / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homology
Function and homology information


ribulose-phosphate 3-epimerase / D-ribulose-phosphate 3-epimerase activity / pentose catabolic process / pentose-phosphate shunt / metal ion binding
Similarity search - Function
Ribulose-phosphate 3-epimerase / Ribulose-phosphate 3-epimerase family signature 2. / Ribulose-phosphate 3-epimerase family signature 1. / Ribulose-phosphate 3-epimerase-like / Ribulose-phosphate 3 epimerase family / Ribulose-phosphate binding barrel / Aldolase class I / Aldolase-type TIM barrel / TIM Barrel / Alpha-Beta Barrel / Alpha Beta
Similarity search - Domain/homology
PHOSPHATE ION / Ribulose-phosphate 3-epimerase
Similarity search - Component
Biological speciesNeisseria gonorrhoeae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.4 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease / Seattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: to be published
Title: Crystal Structure of a Ribulose-phosphate 3-epimerase from Neisseria gonorrhoeae with bound phosphate
Authors: Dranow, D.M. / Conrady, D.G. / Lorimer, D.D. / Edwards, T.E.
History
DepositionJan 27, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 15, 2017Provider: repository / Type: Initial release
Revision 1.1Oct 4, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Ribulose-phosphate 3-epimerase
B: Ribulose-phosphate 3-epimerase
C: Ribulose-phosphate 3-epimerase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)77,11413
Polymers76,2643
Non-polymers85010
Water14,088782
1
A: Ribulose-phosphate 3-epimerase
B: Ribulose-phosphate 3-epimerase
C: Ribulose-phosphate 3-epimerase
hetero molecules

A: Ribulose-phosphate 3-epimerase
B: Ribulose-phosphate 3-epimerase
C: Ribulose-phosphate 3-epimerase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)154,22726
Polymers152,5286
Non-polymers1,69920
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,y,-z1
Buried area16570 Å2
ΔGint-199 kcal/mol
Surface area43590 Å2
MethodPISA
Unit cell
Length a, b, c (Å)122.730, 70.900, 83.500
Angle α, β, γ (deg.)90.000, 109.310, 90.000
Int Tables number5
Space group name H-MC121
Components on special symmetry positions
IDModelComponents
11A-470-

HOH

21A-533-

HOH

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Components

#1: Protein Ribulose-phosphate 3-epimerase / Phosphopentose epimerase


Mass: 25421.334 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Neisseria gonorrhoeae (strain NCCP11945) (bacteria)
Strain: NCCP11945 / Gene: NGK_1119 / Plasmid: NegoA.18161.a.B1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B4RLV9, ribulose-phosphate 3-epimerase
#2: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Zn
#3: Chemical ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: PO4
#4: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


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


Mass: 18.015 Da / Num. of mol.: 782 / 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: 2.25 Å3/Da / Density % sol: 45.28 %
Crystal growTemperature: 290 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: NegoA.18161.a.B1.PS38017 at 26.22 mg/ml mixed 1:1 with an equal volume Morpheus (b3): 10% (w/v) PEG-4000, 20% (v/v) glycerol, 0.1 M MES/imidazole, pH=6.5, 0.03 M each sodium fluoride, sodium ...Details: NegoA.18161.a.B1.PS38017 at 26.22 mg/ml mixed 1:1 with an equal volume Morpheus (b3): 10% (w/v) PEG-4000, 20% (v/v) glycerol, 0.1 M MES/imidazole, pH=6.5, 0.03 M each sodium fluoride, sodium bromide, sodium iodide

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Oct 26, 2016 / Details: Beryllium Lenses
RadiationMonochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 1.4→40.684 Å / Num. obs: 132656 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 3.749 % / Biso Wilson estimate: 12.94 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.07 / Rrim(I) all: 0.082 / Χ2: 0.969 / Net I/σ(I): 11.09 / Num. measured all: 497286 / Scaling rejects: 20
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique allNum. unique obsCC1/2Rrim(I) all% possible all
1.4-1.443.6980.5382.343625698181649298040.7980.63199.9
1.44-1.483.7060.4262.9735482958595750.8510.49999.9
1.48-1.523.720.3313.7534315924492240.9050.38799.8
1.52-1.573.7260.2634.6633544901490020.9390.30799.9
1.57-1.623.7410.2085.7732744877287520.9570.24399.8
1.62-1.673.7520.1766.6931460839183850.9710.20699.9
1.67-1.743.7620.1447.9630834821681960.9790.16899.8
1.74-1.813.7670.1199.4829496783578300.9850.13999.9
1.81-1.893.7740.111.2928449754675390.9870.11799.9
1.89-1.983.7720.08113.3827164722772010.9920.09599.6
1.98-2.093.7720.07315.2125861686668560.9920.08599.9
2.09-2.213.7840.06516.9524610651365040.9930.07599.9
2.21-2.373.7720.0618.2722962610260880.9930.0799.8
2.37-2.563.7850.05719.221427567256610.9940.06799.8
2.56-2.83.7790.05520.1619867526952570.9950.06499.8
2.8-3.133.7820.05421.3617868473347250.9930.06399.8
3.13-3.613.7720.05322.4515814420741920.9950.06299.6
3.61-4.433.7570.05323.1113427358435740.9940.06299.7
4.43-6.263.7220.05522.9810218275427450.9940.06599.7
6.26-40.6843.550.05422.665488157215460.9930.06498.3

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
XSCALEdata scaling
PHENIX(dev_2621: ???)refinement
PDB_EXTRACT3.22data extraction
XDSdata reduction
MoRDaphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3INP
Resolution: 1.4→40.684 Å / SU ML: 0.13 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 15.8
RfactorNum. reflection% reflection
Rfree0.1648 2019 1.52 %
Rwork0.1484 --
obs0.1487 132647 99.87 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 72.43 Å2 / Biso mean: 18.9641 Å2 / Biso min: 7.5 Å2
Refinement stepCycle: final / Resolution: 1.4→40.684 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5028 0 48 806 5882
Biso mean--41.58 31.34 -
Num. residues----670
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0055530
X-RAY DIFFRACTIONf_angle_d0.8447582
X-RAY DIFFRACTIONf_chiral_restr0.087875
X-RAY DIFFRACTIONf_plane_restr0.006995
X-RAY DIFFRACTIONf_dihedral_angle_d18.5892111
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14 / % reflection obs: 100 %

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all
1.4-1.4350.24831740.231392629436
1.435-1.47380.23021660.206293049470
1.4738-1.51720.22531640.188992529416
1.5172-1.56620.17741380.168693159453
1.5662-1.62210.18691390.156692589397
1.6221-1.68710.1621340.153593799513
1.6871-1.76390.19531330.153992709403
1.7639-1.85690.17271330.150693599492
1.8569-1.97320.16731380.143293289466
1.9732-2.12560.16981330.141892949427
2.1256-2.33940.17031440.143393319475
2.3394-2.67790.16381260.142993829508
2.6779-3.37360.15041420.143294099551
3.3736-40.70080.13421550.135294859640
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)
12.4836-0.5606-1.3432.29841.51183.63540.0191-0.1228-0.15610.0932-0.01930.04530.1480.0181-0.03960.14410.0052-0.01970.1040.03850.14661.2173-7.363716.2059
24.04421.2144-4.04060.3987-1.15589.2025-0.04270.1417-0.1519-0.0256-0.0114-0.10070.0737-0.06210.11030.15010.0135-0.03380.06830.00630.17020.8322-14.2566.9067
30.59780.4121-0.16660.9819-0.23770.76080.0048-0.0215-0.1218-0.03150.0112-0.02350.1385-0.0041-0.01530.1193-0.0001-0.00460.07910.00780.1033-2.851-1.82547.6969
42.08680.31110.14592.76680.81551.18430.0166-0.0179-0.0198-0.0583-0.00910.1179-0.0111-0.101-0.00470.0836-0.0009-0.00440.0920.01820.0655-10.13078.697211.7839
56.5154-0.5707-0.60141.4845-0.45440.94150.0462-0.0804-0.02660.025-0.0588-0.08810.04020.00470.00840.137-0.0088-0.01990.12330.00580.06050.43539.173321.0448
64.0508-0.269-2.56541.76550.11731.6357-0.063-0.2562-0.05170.3745-0.0084-0.00330.0091-0.24150.07770.2366-0.00560.00120.26520.02340.0591-1.22687.969431.5938
73.7031-1.2369-1.28762.62590.8612.91690.0402-0.24-0.21310.26480.0258-0.12690.145-0.0339-0.04290.1656-0.0355-0.02370.10540.04720.09551.704-0.881226.4493
82.25250.2643-1.16462.96422.38184.99540.0220.027-0.15590.14450.1233-0.33750.12810.1431-0.14380.14090.0024-0.03190.12750.03840.16045.4781-8.623518.6583
93.8079-1.2706-0.75423.2586-2.06824.7270.0124-0.4684-0.2250.49560.1362-0.1644-0.08590.0215-0.09170.2369-0.0108-0.08680.16940.09380.20065.456-13.846625.4987
101.57720.4797-1.09122.4055-0.96561.3849-0.0062-0.11760.07530.06570.0477-0.1128-0.02540.0733-0.06140.1253-0.0189-0.02390.1471-0.04660.163924.819637.805816.2513
113.4195-1.70264.94871.2375-1.67768.98570.04740.06430.1178-0.0408-0.0486-0.0473-0.10980.1710.02470.1082-0.03930.00310.133-0.0240.175930.999240.90466.9599
121.1907-0.0410.04090.1497-0.09120.4893-0.0053-0.00470.05290.01040.0185-0.064-0.06030.1024-0.01070.0936-0.0173-0.00920.121-0.01050.118322.202331.42517.9547
138.10320.681-0.19633.6762-0.62152.5293-0.07090.2314-0.2287-0.15540.066-0.03770.17230.00810.01260.1054-0.0084-0.00360.0806-0.01670.062817.025920.96615.8126
143.08960.3113-0.70642.4491-0.15381.2849-0.0277-0.0574-0.12840.03320.0369-0.10380.05170.0965-0.00740.08580.0048-0.02090.0962-0.00460.06416.391519.539514.4904
152.1496-1.5070.69417.1675-1.00021.0276-0.0099-0.07290.1478-0.0161-0.0015-0.0497-0.03270.02820.00490.10070.0011-0.0060.1408-0.03710.060310.856128.896721.1129
164.157-3.1242.13373.5516-2.67173.18930.0349-0.4357-0.04040.2506-0.04910.03330.2345-0.04330.06040.2189-0.0259-0.02630.2735-0.01290.090112.730627.785631.841
171.89670.5582-0.57451.5262-0.21641.45610.1092-0.25180.23430.1429-0.03540.0444-0.09210.0846-0.08270.1244-0.0156-0.02650.184-0.05490.131520.676537.884823.8792
181.83130.45230.24813.91770.72695.1210.0682-0.44650.27860.4617-0.0189-0.0387-0.02310.0659-0.01870.1856-0.0344-0.03210.2746-0.14420.212828.350644.605625.8496
192.4013-0.56811.7131.7292-0.88614.7140.04420.09260.1094-0.12270.0274-0.00770.03450.0431-0.1080.1131-0.0260.02790.14060.00430.157426.116935.6449-16.1787
200.4232-0.34070.19095.058-4.09243.3539-0.05520.01070.05230.10110.0079-0.1189-0.090.06950.09970.0956-0.0310.0020.1449-0.02280.175931.867639.4465-6.874
210.5250.4399-0.21770.7113-0.3020.86830.021-0.00690.0279-0.0346-0.0083-0.0799-0.0130.1084-0.00960.1005-0.0102-0.00150.12860.00090.115518.620432.1112-7.9138
221.00230.483-0.22940.6471-0.2931.31840.0529-0.01630.01350.02080.0203-0.1281-0.18960.1432-0.04680.1325-0.02640.00510.1265-0.00230.149420.020341.52-7.4103
234.05351.17460.42354.82730.24142.16230.0285-0.19850.15690.1951-0.02770.1346-0.1156-0.1357-0.00350.09420.00520.00850.1077-0.00610.07317.600737.3571-5.7761
242.80640.39760.26432.60170.5761.43030.01510.03230.1915-0.0637-0.01170.078-0.1202-0.00840.0020.0907-0.00150.00180.08360.01840.07776.080237.5084-14.4663
253.9363-4.36730.28676.0453-0.98720.39310.22820.2402-0.2827-0.427-0.12930.38980.1848-0.0997-0.02830.1525-0.0192-0.02680.1496-0.00540.11934.82726.9043-24.1096
263.2935-2.2662-0.29074.227-0.41350.6486-0.0839-0.04040.02710.09540.0194-0.1811-0.02990.11870.04120.1366-0.02220.00560.1391-0.01060.084115.260628.6958-19.2761
273.8052-3.31032.00796.5075-3.14393.8559-0.0610.41350.045-0.23790.03560.0666-0.1309-0.12890.0130.2036-0.04070.00590.26240.0180.071211.851329.5808-31.7001
283.3115-0.49490.6692.2347-0.04392.8318-0.0270.27730.0517-0.21180.0835-0.1939-0.08730.0904-0.07020.1394-0.04880.03340.13660.00860.093221.139631.6741-26.7309
292.67490.50641.37882.40060.29973.79120.06180.0863-0.09880.01430.0676-0.27260.13040.2139-0.08080.132-0.01190.0320.1468-0.00840.144429.347832.5581-18.6069
305.3560.8250.40464.19361.74766.5022-0.0260.60220.0151-0.52250.1964-0.1976-0.20840.1355-0.10090.1766-0.04250.08710.206-0.01280.175433.563335.3148-26.2021
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 14 )A3 - 14
2X-RAY DIFFRACTION2chain 'A' and (resid 15 through 27 )A15 - 27
3X-RAY DIFFRACTION3chain 'A' and (resid 28 through 69 )A28 - 69
4X-RAY DIFFRACTION4chain 'A' and (resid 70 through 116 )A70 - 116
5X-RAY DIFFRACTION5chain 'A' and (resid 117 through 150 )A117 - 150
6X-RAY DIFFRACTION6chain 'A' and (resid 151 through 171 )A151 - 171
7X-RAY DIFFRACTION7chain 'A' and (resid 172 through 194 )A172 - 194
8X-RAY DIFFRACTION8chain 'A' and (resid 195 through 210 )A195 - 210
9X-RAY DIFFRACTION9chain 'A' and (resid 211 through 225 )A211 - 225
10X-RAY DIFFRACTION10chain 'B' and (resid 3 through 14 )B3 - 14
11X-RAY DIFFRACTION11chain 'B' and (resid 15 through 27 )B15 - 27
12X-RAY DIFFRACTION12chain 'B' and (resid 28 through 69 )B28 - 69
13X-RAY DIFFRACTION13chain 'B' and (resid 70 through 82 )B70 - 82
14X-RAY DIFFRACTION14chain 'B' and (resid 83 through 116 )B83 - 116
15X-RAY DIFFRACTION15chain 'B' and (resid 117 through 150 )B117 - 150
16X-RAY DIFFRACTION16chain 'B' and (resid 151 through 171 )B151 - 171
17X-RAY DIFFRACTION17chain 'B' and (resid 172 through 210 )B172 - 210
18X-RAY DIFFRACTION18chain 'B' and (resid 211 through 225 )B211 - 225
19X-RAY DIFFRACTION19chain 'C' and (resid 3 through 14 )C3 - 14
20X-RAY DIFFRACTION20chain 'C' and (resid 15 through 27 )C15 - 27
21X-RAY DIFFRACTION21chain 'C' and (resid 28 through 49 )C28 - 49
22X-RAY DIFFRACTION22chain 'C' and (resid 50 through 69 )C50 - 69
23X-RAY DIFFRACTION23chain 'C' and (resid 70 through 82 )C70 - 82
24X-RAY DIFFRACTION24chain 'C' and (resid 83 through 116 )C83 - 116
25X-RAY DIFFRACTION25chain 'C' and (resid 117 through 128 )C117 - 128
26X-RAY DIFFRACTION26chain 'C' and (resid 129 through 150 )C129 - 150
27X-RAY DIFFRACTION27chain 'C' and (resid 151 through 171 )C151 - 171
28X-RAY DIFFRACTION28chain 'C' and (resid 172 through 194 )C172 - 194
29X-RAY DIFFRACTION29chain 'C' and (resid 195 through 210 )C195 - 210
30X-RAY DIFFRACTION30chain 'C' and (resid 211 through 226 )C211 - 226

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