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- PDB-7twz: Crystal Structure of NADP-linked putative oxidoreductase from Kle... -

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Basic information

Entry
Database: PDB / ID: 7twz
TitleCrystal Structure of NADP-linked putative oxidoreductase from Klebsiella pneumoniae
ComponentsPutative oxidoreductase, NAD(P)-linked
KeywordsOXIDOREDUCTASE / SSGCID / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homologyD-threo-aldose 1-dehydrogenase activity / NADP-dependent oxidoreductase domain / Aldo/keto reductase family / NADP-dependent oxidoreductase domain superfamily / ACETATE ION / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / DI(HYDROXYETHYL)ETHER / Putative oxidoreductase, NAD(P)-linked
Function and homology information
Biological speciesKlebsiella pneumoniae subsp. pneumoniae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.1 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
CitationJournal: to be published
Title: Crystal Structure of NADP-linked putative oxidoreductase from Klebsiella pneumoniae
Authors: Bolejack, M.J. / Abendroth, J. / Lorimer, D.D. / Horanyi, P.S. / Edwards, T.E.
History
DepositionFeb 7, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 23, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Putative oxidoreductase, NAD(P)-linked
B: Putative oxidoreductase, NAD(P)-linked
C: Putative oxidoreductase, NAD(P)-linked
D: Putative oxidoreductase, NAD(P)-linked
E: Putative oxidoreductase, NAD(P)-linked
F: Putative oxidoreductase, NAD(P)-linked
hetero molecules


Theoretical massNumber of molelcules
Total (without water)213,85123
Polymers208,5536
Non-polymers5,29817
Water22,0681225
1
A: Putative oxidoreductase, NAD(P)-linked
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,8336
Polymers34,7591
Non-polymers1,0745
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Putative oxidoreductase, NAD(P)-linked
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,7265
Polymers34,7591
Non-polymers9684
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Putative oxidoreductase, NAD(P)-linked
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,6204
Polymers34,7591
Non-polymers8613
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Putative oxidoreductase, NAD(P)-linked
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,5022
Polymers34,7591
Non-polymers7431
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Putative oxidoreductase, NAD(P)-linked
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,5613
Polymers34,7591
Non-polymers8022
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Putative oxidoreductase, NAD(P)-linked
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,6083
Polymers34,7591
Non-polymers8502
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)83.150, 89.100, 89.710
Angle α, β, γ (deg.)119.630, 90.130, 92.130
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 1 through 27 or (resid 28...
21(chain B and (resid 1 through 27 or (resid 28...
31(chain C and (resid 1 through 27 or (resid 28...
41(chain D and (resid 1 through 27 or (resid 28...
51(chain E and (resid 1 through 35 or resid 37...
61(chain F and (resid 1 through 35 or resid 37...

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11METMETTRPTRP(chain A and (resid 1 through 27 or (resid 28...AA1 - 279 - 35
12LYSLYSLYSLYS(chain A and (resid 1 through 27 or (resid 28...AA2836
13METMETNAPNAP(chain A and (resid 1 through 27 or (resid 28...AA - G1 - 4019
14METMETNAPNAP(chain A and (resid 1 through 27 or (resid 28...AA - G1 - 4019
15METMETNAPNAP(chain A and (resid 1 through 27 or (resid 28...AA - G1 - 4019
21METMETTRPTRP(chain B and (resid 1 through 27 or (resid 28...BB1 - 279 - 35
22LYSLYSLYSLYS(chain B and (resid 1 through 27 or (resid 28...BB2836
23METMETNAPNAP(chain B and (resid 1 through 27 or (resid 28...BB - L1 - 4019
31METMETTRPTRP(chain C and (resid 1 through 27 or (resid 28...CC1 - 279 - 35
32LYSLYSLYSLYS(chain C and (resid 1 through 27 or (resid 28...CC2836
33METMETNAPNAP(chain C and (resid 1 through 27 or (resid 28...CC - P1 - 4019
34METMETNAPNAP(chain C and (resid 1 through 27 or (resid 28...CC - P1 - 4019
35METMETNAPNAP(chain C and (resid 1 through 27 or (resid 28...CC - P1 - 4019
36METMETNAPNAP(chain C and (resid 1 through 27 or (resid 28...CC - P1 - 4019
41METMETTRPTRP(chain D and (resid 1 through 27 or (resid 28...DD1 - 279 - 35
42LYSLYSLYSLYS(chain D and (resid 1 through 27 or (resid 28...DD2836
43METMETNAPNAP(chain D and (resid 1 through 27 or (resid 28...DD - S1 - 4019
51METMETVALVAL(chain E and (resid 1 through 35 or resid 37...EE1 - 359 - 43
52PHEPHEILEILE(chain E and (resid 1 through 35 or resid 37...EE37 - 3845 - 46
53METMETPROPRO(chain E and (resid 1 through 35 or resid 37...EE1 - 2989 - 306
54GLYGLYARGARG(chain E and (resid 1 through 35 or resid 37...EE97 - 4105 - 12
55VALVALPHEPHE(chain E and (resid 1 through 35 or resid 37...EE139 - 143147 - 151
56METMETPHEPHE(chain E and (resid 1 through 35 or resid 37...EE1 - 1439 - 151
57ALAALAVALVAL(chain E and (resid 1 through 35 or resid 37...EE145 - 152153 - 160
58HISHISILEILE(chain E and (resid 1 through 35 or resid 37...EE154 - 183162 - 191
59METMETPROPRO(chain E and (resid 1 through 35 or resid 37...EE1 - 2989 - 306
510CYSCYSCYSCYS(chain E and (resid 1 through 35 or resid 37...EE222230
511METMETPROPRO(chain E and (resid 1 through 35 or resid 37...EE1 - 2989 - 306
512METMETPROPRO(chain E and (resid 1 through 35 or resid 37...EE1 - 2989 - 306
513METMETPROPRO(chain E and (resid 1 through 35 or resid 37...EE1 - 2989 - 306
514METMETPROPRO(chain E and (resid 1 through 35 or resid 37...EE1 - 2989 - 306
61METMETVALVAL(chain F and (resid 1 through 35 or resid 37...FF1 - 359 - 43
62PHEPHEILEILE(chain F and (resid 1 through 35 or resid 37...FF37 - 3845 - 46
63GLNGLNTHRTHR(chain F and (resid 1 through 35 or resid 37...FF40 - 9548 - 103
64METMETNAPNAP(chain F and (resid 1 through 35 or resid 37...FF - V1 - 4019
65METMETNAPNAP(chain F and (resid 1 through 35 or resid 37...FF - V1 - 4019
66VALVALPHEPHE(chain F and (resid 1 through 35 or resid 37...FF139 - 143147 - 151
67METMETNAPNAP(chain F and (resid 1 through 35 or resid 37...FF - V1 - 4019
68METMETNAPNAP(chain F and (resid 1 through 35 or resid 37...FF - V1 - 4019
69GLUGLUCYSCYS(chain F and (resid 1 through 35 or resid 37...FF221 - 222229 - 230
610METMETNAPNAP(chain F and (resid 1 through 35 or resid 37...FF - V1 - 4019
611METMETNAPNAP(chain F and (resid 1 through 35 or resid 37...FF - V1 - 4019
612METMETNAPNAP(chain F and (resid 1 through 35 or resid 37...FF - V1 - 4019
613METMETNAPNAP(chain F and (resid 1 through 35 or resid 37...FF - V1 - 4019

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Components

#1: Protein
Putative oxidoreductase, NAD(P)-linked /


Mass: 34758.867 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Klebsiella pneumoniae subsp. pneumoniae (strain HS11286) (bacteria)
Strain: HS11286 / Gene: KPHS_29670 / Plasmid: KlpnC.00330.a.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: A0A0H3GP70
#2: Chemical
ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE / Nicotinamide adenine dinucleotide phosphate


Mass: 743.405 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C21H28N7O17P3 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-ACT / ACETATE ION / Acetate


Mass: 59.044 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C2H3O2
#4: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C4H10O3
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1225 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.77 Å3/Da / Density % sol: 55.55 %
Crystal growTemperature: 290 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: Protein at 30 mg/mL was mixed 1:1 (0.2 uL protein and 0.2 uL precipitant) with 85 mM sodium citrate/HCl pH 8.5, 25.5% (w/v) PEG4000, 15% glycerol, and 170 mM sodium acetate (JCSG TOP96 A11). ...Details: Protein at 30 mg/mL was mixed 1:1 (0.2 uL protein and 0.2 uL precipitant) with 85 mM sodium citrate/HCl pH 8.5, 25.5% (w/v) PEG4000, 15% glycerol, and 170 mM sodium acetate (JCSG TOP96 A11). Cryo: Direct. Puck: wnf8-9

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
DetectorType: RAYONIX MX-300 / Detector: CCD / Date: Mar 12, 2019 / 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: 2.1→44.92 Å / Num. obs: 123745 / % possible obs: 94.5 % / Redundancy: 2.183 % / Biso Wilson estimate: 28.61 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.053 / Rrim(I) all: 0.071 / Χ2: 0.944 / Net I/σ(I): 11.6 / Num. measured all: 270116 / Scaling rejects: 26
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsCC1/2Rrim(I) all% possible all
2.1-2.152.0040.3192.5118282966991250.8290.42994.4
2.15-2.212.2020.2983.0419883946390300.840.40195.4
2.21-2.282.2120.2433.7319245913287020.8990.32695.3
2.28-2.352.2110.2084.3318943899285690.9180.27995.3
2.35-2.422.2090.1685.1818165859182220.950.22595.7
2.42-2.512.2060.1465.917576833479660.9560.19795.6
2.51-2.62.2060.1216.9917036810177220.970.16395.3
2.6-2.712.2110.18.3116387776974120.9780.13595.4
2.71-2.832.1990.081015443739370230.9860.10795
2.83-2.972.1990.06612.1514952716068010.9890.08995
2.97-3.132.1950.05314.6913949673163560.9930.07194.4
3.13-3.322.190.04616.9213220643260370.9940.06193.9
3.32-3.552.1820.03819.9612153597855700.9950.05193.2
3.55-3.832.180.03123.3511213557951430.9960.04292.2
3.83-4.22.1780.0324.910354516347530.9960.0492.1
4.2-4.72.1790.02626.79423468943240.9960.03592.2
4.7-5.422.1760.02726.778312408338200.9960.03693.6
5.42-6.642.1840.02725.727151346732740.9970.03794.4
6.64-9.392.1760.02427.595529269325410.9970.03294.4
9.39-44.922.140.02129.872900148313550.9970.02991.4

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
XDSdata reduction
XSCALEdata scaling
PHENIX4438refinement
PDB_EXTRACT3.27data extraction
MoRDaphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4r9o
Resolution: 2.1→44.92 Å / SU ML: 0.24 / Cross valid method: THROUGHOUT / σ(F): 1.98 / Phase error: 24.17 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2166 1873 1.51 %
Rwork0.1829 121861 -
obs0.1834 123734 94.78 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 97.4 Å2 / Biso mean: 34.8994 Å2 / Biso min: 15.97 Å2
Refinement stepCycle: final / Resolution: 2.1→44.92 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14209 0 344 1234 15787
Biso mean--39.2 37.27 -
Num. residues----1788
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A6781X-RAY DIFFRACTION7.811TORSIONAL
12B6781X-RAY DIFFRACTION7.811TORSIONAL
13C6781X-RAY DIFFRACTION7.811TORSIONAL
14D6781X-RAY DIFFRACTION7.811TORSIONAL
15E6781X-RAY DIFFRACTION7.811TORSIONAL
16F6781X-RAY DIFFRACTION7.811TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 13

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.1-2.160.26871160.25499335945194
2.16-2.220.35061050.22539527963296
2.22-2.290.27721580.20989454961296
2.29-2.370.27471630.20179400956396
2.37-2.470.25042050.20259411961696
2.47-2.580.23611300.1989506963696
2.58-2.720.25321060.19869524963096
2.72-2.890.22881590.20489365952495
2.89-3.110.24851590.19399378953795
3.11-3.420.22131110.18749335944694
3.42-3.920.1911710.16029116928793
3.92-4.940.1681400.1529184932493
4.94-44.920.1861500.1669326947694
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)
12.853-2.30160.40754.4875-0.39382.4118-0.2499-0.15570.28640.40530.1305-0.2834-0.1778-0.01640.11960.305-0.05430.00630.18-0.00310.2501-1.32133.88285.9786
20.932-0.12-0.18141.91530.11411.0408-0.0204-0.00670.13160.01680.020.0311-0.1950.0512-0.00540.2243-0.0158-0.01240.17380.00510.18911.61340.6245-4.5963
31.49590.1891-0.42771.8098-1.01941.00570.062-0.07410.09210.3294-0.00030.2302-0.1854-0.0642-0.05650.3011-0.00490.04380.2168-0.03410.2194-12.4424-8.212814.7485
44.91020.6055-3.60821.2114-0.4415.3156-0.1471-0.1191-0.374-0.0441-0.1731-0.04810.2070.15960.32470.38960.0254-0.02610.17360.02050.23482.2296-47.899913.7589
51.2994-0.4015-0.50473.35980.34831.29610.0723-0.0882-0.07430.2569-0.1325-0.12550.11840.09750.04970.40710.0101-0.03890.25450.04930.22121.3623-48.314223.0297
63.232-1.0203-0.59321.6426-0.17054.62920.105-0.6308-0.03010.9442-0.09980.38410.2266-0.3074-0.04450.52450.00120.10160.3081-0.00390.2198-8.5864-26.181822.2827
71.5243-0.2808-0.00941.8583-0.01851.3902-0.0263-0.18430.01320.08690.0213-0.14-0.05490.13730.01020.24090.0116-0.01570.17950.01140.16754.9412-32.752312.1098
86.17550.49730.94341.2097-2.33785.14550.0792-0.09910.03920.223-0.14920.40250.055-0.72080.06730.4202-0.0978-0.00020.2615-0.03050.3537-14.8282-52.2078-2.6011
91.40710.8951-0.06622.3758-0.49421.6566-0.04920.0805-0.2021-0.24850.02130.16070.6103-0.02310.02660.4385-0.00510.00560.1912-0.01950.2689-4.0436-51.5685-1.5328
106.8671-0.2756-6.19712.37040.97279.10670.0020.0214-0.26750.0482-0.11550.05590.3139-0.06670.11820.2171-0.025-0.07820.2377-0.04780.14339.0443-27.5168-12.2088
110.9762-0.33940.13731.43230.47051.86160.02580.1667-0.0586-0.1545-0.00040.00190.05220.0266-0.02020.2035-0.02450.00230.2278-0.01170.13636.1442-16.7729-14.5801
121.4915-0.45320.27671.380.82353.62810.07320.2077-0.1607-0.04320.0106-0.04960.4550.3691-0.08970.29850.0507-0.0280.2663-0.03230.196250.1995-29.07342.4767
131.1815-0.13160.49911.82480.14641.70910.0813-0.2399-0.02260.4333-0.0509-0.01750.0802-0.2099-0.02770.3905-0.0280.04130.3110.03660.175435.854-13.058440.0211
148.6185-2.42950.77415.1084-3.73344.98820.2615-0.3874-1.05160.52160.0256-0.1880.6550.0832-0.27710.58570.022-0.05820.23140.04650.30746.5068-26.392522.4454
151.3401-0.1232-0.18911.05990.46931.1511-0.0158-0.0838-0.1136-0.0135-0.02060.07180.1241-0.15230.04140.271-0.02720.01350.23790.01350.146332.6367-14.548122.8446
163.08251.65410.21382.3185-1.76132.7744-0.0778-0.2251-0.23340.1580.2276-0.756-0.06070.5913-0.20430.3803-0.0645-0.030.4419-0.08970.308352.59797.879132.4643
171.21080.12880.73022.2612-0.10821.6247-0.1184-0.10290.13170.28650.0790.0053-0.45330.08870.03340.38520.01210.00380.2922-0.06470.196141.5956.99332.4549
182.49751.0440.89023.69072.29833.98410.08970.2705-0.0091-0.5757-0.0130.27620.40780.0963-0.090.4810.0009-0.02260.3168-0.01640.22016.0505-28.3079-34.7982
190.2917-0.19090.24091.34791.4253.3195-0.02010.2707-0.1323-0.94650.09640.09460.64030.3597-0.03410.8313-0.02710.02170.4762-0.06570.27816.7041-36.3426-41.2621
201.9025-0.3104-1.60832.3946-1.50492.6814-0.40150.2868-0.476-0.56750.32750.20290.7269-0.32070.06690.7458-0.0999-0.04180.3232-0.10710.33061.9374-43.4463-27.3911
211.05020.04210.3991.05630.20872.7011-0.07940.0694-0.3918-0.43710.1013-0.10980.70990.1945-0.04340.5410.01310.01640.2765-0.06680.28057.4947-43.4139-23.489
221.31550.61880.24271.9006-0.23863.4641-0.00690.1201-0.0718-0.2114-0.0298-0.38060.68330.61730.02090.40870.05450.05590.2881-0.03520.247814.4295-38.7625-19.8364
231.7607-0.33570.52571.9159-1.19222.1343-0.2063-0.0448-0.08720.16940.17890.0699-0.19030.0631-0.03240.2765-0.0118-0.00240.1971-0.02240.19175.0719-25.9298-16.6167
241.5878-0.93660.98393.271-0.43872.93650.02910.3948-0.3048-0.62280.2780.48840.1669-0.242-0.12120.4156-0.099-0.08940.34380.08650.2755-4.0124-24.2766-27.9729
253.5585-0.96470.13373.33821.02292.09480.04650.1912-0.0233-0.5792-0.05240.2474-0.2264-0.5381-0.08520.4178-0.0584-0.07120.35790.07250.2296-9.8197-13.248-33.7412
261.3474-1.1251-0.05031.40140.41293.17270.08070.2978-0.184-0.72590.23920.1450.21050.0225-0.26390.4384-0.0868-0.04370.29070.0370.2070.718-20.0439-36.2235
271.7294-0.37890.12172.61790.56711.40150.08140.26430.1011-0.12640.04820.2311-0.0868-0.1107-0.13030.3379-0.0246-0.04510.28830.04280.2047-8.4357-9.0351-23.4871
283.97152.4423-0.5265.82720.82921.2859-0.012-0.14230.376-0.0255-0.0604-0.0903-0.73830.06420.09510.4779-0.0508-0.06160.23030.06710.318531.739523.7588-4.5982
290.5445-0.1278-0.21833.1811-1.58530.9418-0.08170.02010.4115-0.06770.0761-0.1148-0.95270.10440.01660.87120.0104-0.0470.28160.03040.479730.708432.155-0.2575
309.08690.05280.46428.34682.44569.60680.1051-0.71790.8497-0.1243-0.0462-0.5531-1.5420.5166-0.02630.6207-0.07530.00480.4297-0.04680.294839.730422.100419.7192
311.8945-0.03060.03621.3593-0.0492.3392-0.2345-0.29650.56680.13720.21410.2369-0.5077-0.3077-0.0140.40370.066-0.03450.2807-0.0710.325425.890119.687812.2528
322.3869-0.1941-0.21631.0928-0.21042.7172-0.15980.03080.0997-0.06040.1265-0.01780.05480.12270.01870.2721-0.0155-0.01370.1899-0.00610.197533.05338.24071.2024
334.6451-1.7134-1.18832.1626-0.37813.7559-0.1954-0.10570.5199-0.1568-0.0925-0.5937-0.65351.22830.37030.5914-0.2758-0.03150.60470.14740.473352.71815.549-13.773
342.24330.0162-1.19521.82750.28531.81810.04490.10320.2105-0.2161-0.0594-0.0742-0.46820.09590.02440.3564-0.084-0.05030.26730.0710.209341.639513.7237-14.5062
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 30 )A1 - 30
2X-RAY DIFFRACTION2chain 'A' and (resid 31 through 212 )A31 - 212
3X-RAY DIFFRACTION3chain 'A' and (resid 213 through 298 )A213 - 298
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 30 )B1 - 30
5X-RAY DIFFRACTION5chain 'B' and (resid 31 through 84 )B31 - 84
6X-RAY DIFFRACTION6chain 'B' and (resid 85 through 102 )B85 - 102
7X-RAY DIFFRACTION7chain 'B' and (resid 103 through 212 )B103 - 212
8X-RAY DIFFRACTION8chain 'B' and (resid 213 through 237 )B213 - 237
9X-RAY DIFFRACTION9chain 'B' and (resid 238 through 298 )B238 - 298
10X-RAY DIFFRACTION10chain 'C' and (resid 1 through 30 )C1 - 30
11X-RAY DIFFRACTION11chain 'C' and (resid 31 through 212 )C31 - 212
12X-RAY DIFFRACTION12chain 'C' and (resid 213 through 298 )C213 - 298
13X-RAY DIFFRACTION13chain 'D' and (resid 1 through 84 )D1 - 84
14X-RAY DIFFRACTION14chain 'D' and (resid 85 through 102 )D85 - 102
15X-RAY DIFFRACTION15chain 'D' and (resid 103 through 212 )D103 - 212
16X-RAY DIFFRACTION16chain 'D' and (resid 213 through 236 )D213 - 236
17X-RAY DIFFRACTION17chain 'D' and (resid 237 through 298 )D237 - 298
18X-RAY DIFFRACTION18chain 'E' and (resid 1 through 30 )E1 - 30
19X-RAY DIFFRACTION19chain 'E' and (resid 31 through 77 )E31 - 77
20X-RAY DIFFRACTION20chain 'E' and (resid 78 through 94 )E78 - 94
21X-RAY DIFFRACTION21chain 'E' and (resid 95 through 135 )E95 - 135
22X-RAY DIFFRACTION22chain 'E' and (resid 136 through 161 )E136 - 161
23X-RAY DIFFRACTION23chain 'E' and (resid 162 through 202 )E162 - 202
24X-RAY DIFFRACTION24chain 'E' and (resid 203 through 220 )E203 - 220
25X-RAY DIFFRACTION25chain 'E' and (resid 221 through 251 )E221 - 251
26X-RAY DIFFRACTION26chain 'E' and (resid 252 through 277 )E252 - 277
27X-RAY DIFFRACTION27chain 'E' and (resid 278 through 298 )E278 - 298
28X-RAY DIFFRACTION28chain 'F' and (resid 1 through 30 )F1 - 30
29X-RAY DIFFRACTION29chain 'F' and (resid 31 through 84 )F31 - 84
30X-RAY DIFFRACTION30chain 'F' and (resid 85 through 102 )F85 - 102
31X-RAY DIFFRACTION31chain 'F' and (resid 103 through 161 )F103 - 161
32X-RAY DIFFRACTION32chain 'F' and (resid 162 through 212 )F162 - 212
33X-RAY DIFFRACTION33chain 'F' and (resid 213 through 236 )F213 - 236
34X-RAY DIFFRACTION34chain 'F' and (resid 237 through 298 )F237 - 298

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