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- PDB-9nt4: Crystal structure of ecLacI transcription factor ancestor 1 bound... -

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Basic information

Entry
Database: PDB / ID: 9nt4
TitleCrystal structure of ecLacI transcription factor ancestor 1 bound to d-fucose
ComponentsLacI Transcription Factor
KeywordsTRANSCRIPTION / Ancestral sequence reconstruction / transcription factor / LacI / d-fucose
Function / homologybeta-D-fucopyranose
Function and homology information
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsGeorgelin, R.L. / Frkic, R.L. / Jackson, C.J.
Funding support Australia, 2items
OrganizationGrant numberCountry
Australian Research Council (ARC)CE200100012 Australia
Australian Research Council (ARC)CE200100029 Australia
CitationJournal: To Be Published
Title: Crystal structure of ecLacI transcription factor ancestor 1 bound to d-fucose
Authors: Georgelin, R. / Frkic, R.L. / Jackson, C.J.
History
DepositionMar 18, 2025Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 18, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: LacI Transcription Factor
B: LacI Transcription Factor
C: LacI Transcription Factor
D: LacI Transcription Factor
E: LacI Transcription Factor
F: LacI Transcription Factor
G: LacI Transcription Factor
H: LacI Transcription Factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)246,90016
Polymers245,5878
Non-polymers1,3138
Water1,20767
1
A: LacI Transcription Factor
H: LacI Transcription Factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)61,7254
Polymers61,3972
Non-polymers3282
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3930 Å2
ΔGint0 kcal/mol
Surface area21250 Å2
MethodPISA
2
B: LacI Transcription Factor
F: LacI Transcription Factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)61,7254
Polymers61,3972
Non-polymers3282
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3840 Å2
ΔGint-1 kcal/mol
Surface area21200 Å2
MethodPISA
3
C: LacI Transcription Factor
E: LacI Transcription Factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)61,7254
Polymers61,3972
Non-polymers3282
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3990 Å2
ΔGint-3 kcal/mol
Surface area21870 Å2
MethodPISA
4
D: LacI Transcription Factor
G: LacI Transcription Factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)61,7254
Polymers61,3972
Non-polymers3282
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3950 Å2
ΔGint1 kcal/mol
Surface area21710 Å2
MethodPISA
Unit cell
Length a, b, c (Å)63.446, 210.997, 87.315
Angle α, β, γ (deg.)90.00, 90.51, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
LacI Transcription Factor


Mass: 30698.393 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Production host: Escherichia coli (E. coli)
#2: Sugar
ChemComp-FCB / beta-D-fucopyranose / beta-D-fucose / 6-deoxy-beta-D-galactopyranose / D-fucose / fucose


Type: D-saccharide, beta linking / Mass: 164.156 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C6H12O5 / Feature type: SUBJECT OF INVESTIGATION
IdentifierTypeProgram
DFucpbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
b-D-fucopyranoseCOMMON NAMEGMML 1.0
b-D-FucpIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
FucSNFG CARBOHYDRATE SYMBOLGMML 1.0
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 67 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationN

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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: 2.38 Å3/Da / Density % sol: 48.31 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop
Details: 15%w/v PEG 4000, 0.2 M MgCl2, 0.1 M Tris-HCl, pH 8.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 2, 2024
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 2.4→43.66 Å / Num. obs: 88505 / % possible obs: 99.1 % / Redundancy: 7.1 % / CC1/2: 0.994 / Rmerge(I) obs: 0.199 / Rpim(I) all: 0.08 / Rrim(I) all: 0.215 / Χ2: 1 / Net I/σ(I): 8.4 / Num. measured all: 629149
Reflection shellResolution: 2.4→2.44 Å / % possible obs: 98.6 % / Redundancy: 7.3 % / Rmerge(I) obs: 1.285 / Num. measured all: 33242 / Num. unique obs: 4558 / CC1/2: 0.395 / Rpim(I) all: 0.509 / Rrim(I) all: 1.383 / Χ2: 0.91 / Net I/σ(I) obs: 1.6

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Processing

Software
NameVersionClassification
PHENIX(1.20.1_4487: ???)refinement
Aimlessdata scaling
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.4→43.66 Å / SU ML: 0.36 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 27.8 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2701 4413 4.99 %
Rwork0.2187 --
obs0.2212 88448 99.05 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.4→43.66 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15998 0 88 67 16153
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005
X-RAY DIFFRACTIONf_angle_d0.688
X-RAY DIFFRACTIONf_dihedral_angle_d5.1322240
X-RAY DIFFRACTIONf_chiral_restr0.0462571
X-RAY DIFFRACTIONf_plane_restr0.0073024
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.4-2.430.32471510.29332811X-RAY DIFFRACTION99
2.43-2.460.34191400.29432755X-RAY DIFFRACTION98
2.46-2.490.34651590.31412757X-RAY DIFFRACTION99
2.49-2.520.36971660.29742780X-RAY DIFFRACTION98
2.52-2.550.37641710.29932756X-RAY DIFFRACTION99
2.55-2.590.36571640.28862726X-RAY DIFFRACTION99
2.59-2.620.32511660.28332795X-RAY DIFFRACTION99
2.62-2.660.3481270.28272808X-RAY DIFFRACTION99
2.66-2.70.3341250.27292780X-RAY DIFFRACTION99
2.7-2.750.31381510.28892816X-RAY DIFFRACTION99
2.75-2.790.34181730.26982746X-RAY DIFFRACTION99
2.79-2.850.33211470.262793X-RAY DIFFRACTION99
2.85-2.90.29081500.25622823X-RAY DIFFRACTION99
2.9-2.960.3211650.25082730X-RAY DIFFRACTION99
2.96-3.020.32641750.24322810X-RAY DIFFRACTION99
3.02-3.090.29441340.25292775X-RAY DIFFRACTION99
3.09-3.170.30241450.26142823X-RAY DIFFRACTION99
3.17-3.260.32361320.24662795X-RAY DIFFRACTION99
3.26-3.350.29951690.23592809X-RAY DIFFRACTION99
3.35-3.460.27521160.20642796X-RAY DIFFRACTION99
3.46-3.580.25641500.20372810X-RAY DIFFRACTION99
3.58-3.730.25261530.20152827X-RAY DIFFRACTION99
3.73-3.90.24661410.19372794X-RAY DIFFRACTION99
3.9-4.10.23171540.17942801X-RAY DIFFRACTION99
4.1-4.360.20171230.16722853X-RAY DIFFRACTION99
4.36-4.70.19511510.16792820X-RAY DIFFRACTION100
4.7-5.170.22241080.16992879X-RAY DIFFRACTION100
5.17-5.910.23941430.19182832X-RAY DIFFRACTION100
5.91-7.450.25041240.20812858X-RAY DIFFRACTION100
7.45-43.660.2171400.19332877X-RAY DIFFRACTION99
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)
13.4457-0.6754-0.06234.9889-2.20152.45330.2691-0.47970.21030.8967-0.1481-0.2473-0.18290.1218-0.13840.5292-0.0308-0.06790.3017-0.03050.443436.505626.168877.1449
22.77850.0708-0.33843.0313-0.90162.72460.0482-0.0614-0.29840.0398-0.0269-0.1159-0.00790.1432-0.05550.22560.0037-0.0230.2160.04030.305436.116449.564859.8133
30.22920.5014-0.09445.4022-4.60794.0192-0.1366-0.0291-0.1089-0.7082-0.2161-1.00530.60910.15360.33590.35890.05210.02170.3252-0.01880.431439.172134.211458.1089
42.5101-0.7478-0.41837.03312.49591.7457-0.2047-0.39290.0406-0.3090.4105-0.1331-0.1870.4041-0.28920.31070.02260.02210.3180.06290.59020.439912.607631.2532
54.2862-0.8546-0.36375.18020.04482.7746-0.369-0.8071-0.23951.20920.23840.36510.2818-0.2920.1690.62250.03750.22040.4550.00570.5715-7.51811.600541.5195
62.4031-0.74490.87033.9077-1.61961.2439-0.2136-0.42250.5036-0.160.15620.9823-0.751-0.1535-0.06510.18570.01760.03740.3061-0.03390.5839-12.6733-0.594520.0005
74.0525-0.98681.19473.39340.03063.5902-0.1195-0.69730.26350.3335-0.0660.3691-0.0481-0.64720.23160.2158-0.00070.04010.2749-0.070.3459-11.9051-10.450822.2817
81.99340.46280.90892.31270.78522.44340.0882-0.0935-0.0110.07760.0119-0.1930.20570.0042-0.07730.2452-0.00790.02420.2087-0.05720.26120.8641-13.08420.9406
90.1908-0.9117-0.50974.5052.36373.2436-0.108-0.19570.1698-0.42-0.37530.8919-0.4857-0.7290.51930.39050.09450.04110.477-0.11110.7357-10.26915.326724.5535
103.55063.36722.19093.87193.04223.05620.2242-0.4569-0.2752-0.057-0.69350.2997-0.0304-0.37640.38260.27790.0050.03360.2056-0.08090.3131-2.3949-17.45376.6946
116.20241.4397-0.3422.97810.77832.1643-0.1245-0.1319-0.76230.2017-0.05870.43190.1381-0.80830.13850.3829-0.1020.0960.8582-0.13730.49772.2934-26.289156.4085
120.8971-0.2338-0.49881.85810.70443.8951-0.0603-0.0443-0.01110.001-0.01550.00780.2239-0.11290.02350.16830.0138-0.01120.2618-0.0510.329627.1367-25.84844.0146
138.10150.1727-1.50482.05170.03422.2644-0.40720.66080.21560.02920.250.27050.0225-0.72930.17430.35980.0627-0.05780.5556-0.02820.304613.5614-19.278540.2123
146.90291.27092.06782.03790.36614.16350.30150.1981-0.48970.0646-0.154-0.49270.53490.6675-0.0860.4696-0.0099-0.07030.47230.08760.373327.417754.624517.4423
154.64331.6919-2.32184.9134-2.45793.8540.24690.7303-1.02090.7139-0.4231-1.31830.28280.71940.07630.6299-0.0375-0.13130.60040.07030.525232.700350.582423.0652
162.5425-1.7612-1.34371.20770.9320.7879-0.1339-0.9912-1.94231.151-0.0564-0.5254-0.12410.34810.04840.5192-0.0445-0.10170.55840.24250.653422.602447.531229.117
172.66330.5413-1.83222.6094-1.69513.6792-0.24530.102-0.2474-0.1660.18220.20330.518-0.08820.04570.3371-0.051-0.02670.31170.08230.38381.344741.756616.1366
188.93351.50092.15251.44640.3071.5474-0.3286-0.9054-0.21340.12680.1082-0.0717-0.3271-0.33230.11790.3293-0.01040.00390.39650.05640.281513.85254.508527.9386
193.2606-0.11680.11311.6688-0.173.43380.27770.09390.43470.5006-0.14120.5254-0.4368-0.9651-0.08840.5585-0.03130.19710.7219-0.18530.58943.4127-12.862969.4913
203.24281.23362.02595.65071.58633.3173-0.18280.17620.14080.05120.1643-0.2117-0.34750.19630.01620.3164-0.01690.00570.2816-0.02880.250631.6105-4.168865.9778
215.47240.3564-1.73611.5881-0.62931.2795-0.0957-0.7371-0.36310.35270.02290.05520.17930.2406-0.02510.5151-0.10050.01670.6222-0.16520.314117.5038-16.254376.853
225.6615-1.7267-2.26174.84382.19697.7654-0.20510.41830.57680.43120.3197-0.3568-0.2619-0.6748-0.09440.36380.0841-0.0340.3818-0.06530.41578.545112.733739.2827
231.3324-1.1731-1.19811.59931.3781.358-0.207-0.43061.27950.29570.3104-1.0463-0.91280.0539-0.16890.75080.08060.03180.4271-0.24090.786114.366920.4241.0863
243.5929-1.0907-0.50791.50190.6361.6023-0.0240.14570.272-0.0151-0.0107-0.1636-0.1630.06420.02920.1928-0.03250.01940.2378-0.03880.332626.4962-2.742323.1535
252.3986-1.3255-0.45722.85960.87013.7318-0.2508-0.50020.33460.65730.2293-0.11210.04590.1876-0.00470.31660.016-0.02120.3881-0.12810.411819.50680.489240.5384
265.85571.04570.91042.69650.58812.4682-0.1212-0.30380.5010.04750.1491-0.2026-0.15540.3234-0.01990.3142-0.0196-0.00260.45040.06920.306629.716964.73649.0864
276.36722.95291.14164.5463-2.88964.26630.30980.37850.97221.05980.56340.4163-1.52550.2314-0.2846-0.002-0.10410.04740.84310.22770.799327.262272.2349-1.8397
282.24670.33230.37752.1352-0.1023.34660.0239-0.06120.0720.15880.00060.2062-0.1561-0.1489-0.0180.18820.04680.01130.19680.04190.27042.222964.3196-4.5034
295.82691.12752.20592.6795-0.00813.27550.15060.5683-0.24180.1536-0.0741-0.15230.07990.5615-0.03030.32120.07010.07730.40290.02810.230120.309959.8513-7.5894
302.4195-0.58220.2643.6114-1.9663.3498-0.0604-0.1901-0.98150.23630.58910.58360.7030.6144-0.49490.52340.1841-0.03420.42320.02260.631422.31323.294378.9166
310.2197-0.20460.39131.62060.07720.8797-0.698-1.0931-1.46090.2452-0.15440.55820.36370.1553-0.34830.49310.12180.23520.70080.51180.986710.963325.540880.8442
323.5367-0.2279-0.24911.45540.40671.9143-0.10820.2839-0.2448-0.01590.03210.06730.07310.0260.08470.2-0.032-0.04030.2390.02290.35725.988542.323562.591
332.8403-1.3861-0.09222.7225-1.04612.6873-0.5198-0.9305-0.47190.70050.65850.49850.2003-0.1824-0.32150.45290.10960.090.52920.14810.422111.635237.274381.8279
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 59 through 146 )
2X-RAY DIFFRACTION2chain 'A' and (resid 147 through 289 )
3X-RAY DIFFRACTION3chain 'A' and (resid 290 through 335 )
4X-RAY DIFFRACTION4chain 'B' and (resid 63 through 90 )
5X-RAY DIFFRACTION5chain 'B' and (resid 91 through 146 )
6X-RAY DIFFRACTION6chain 'B' and (resid 147 through 175 )
7X-RAY DIFFRACTION7chain 'B' and (resid 176 through 205 )
8X-RAY DIFFRACTION8chain 'B' and (resid 206 through 289 )
9X-RAY DIFFRACTION9chain 'B' and (resid 290 through 321 )
10X-RAY DIFFRACTION10chain 'B' and (resid 322 through 336 )
11X-RAY DIFFRACTION11chain 'C' and (resid 62 through 146 )
12X-RAY DIFFRACTION12chain 'C' and (resid 147 through 289 )
13X-RAY DIFFRACTION13chain 'C' and (resid 290 through 335 )
14X-RAY DIFFRACTION14chain 'D' and (resid 62 through 115 )
15X-RAY DIFFRACTION15chain 'D' and (resid 116 through 142 )
16X-RAY DIFFRACTION16chain 'D' and (resid 143 through 160 )
17X-RAY DIFFRACTION17chain 'D' and (resid 161 through 289 )
18X-RAY DIFFRACTION18chain 'D' and (resid 290 through 330 )
19X-RAY DIFFRACTION19chain 'E' and (resid 61 through 160 )
20X-RAY DIFFRACTION20chain 'E' and (resid 161 through 289 )
21X-RAY DIFFRACTION21chain 'E' and (resid 290 through 330 )
22X-RAY DIFFRACTION22chain 'F' and (resid 61 through 104 )
23X-RAY DIFFRACTION23chain 'F' and (resid 105 through 160 )
24X-RAY DIFFRACTION24chain 'F' and (resid 161 through 278 )
25X-RAY DIFFRACTION25chain 'F' and (resid 279 through 330 )
26X-RAY DIFFRACTION26chain 'G' and (resid 59 through 124 )
27X-RAY DIFFRACTION27chain 'G' and (resid 125 through 160 )
28X-RAY DIFFRACTION28chain 'G' and (resid 161 through 289 )
29X-RAY DIFFRACTION29chain 'G' and (resid 290 through 333 )
30X-RAY DIFFRACTION30chain 'H' and (resid 62 through 124 )
31X-RAY DIFFRACTION31chain 'H' and (resid 125 through 160 )
32X-RAY DIFFRACTION32chain 'H' and (resid 161 through 289 )
33X-RAY DIFFRACTION33chain 'H' and (resid 290 through 331 )

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