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- PDB-2qg3: CRYSTAL STRUCTURE OF A TYW3 METHYLTRANSFERASE-LIKE PROTEIN (AF_20... -

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Basic information

Entry
Database: PDB / ID: 2qg3
TitleCRYSTAL STRUCTURE OF A TYW3 METHYLTRANSFERASE-LIKE PROTEIN (AF_2059) FROM ARCHAEOGLOBUS FULGIDUS DSM 4304 AT 1.95 A RESOLUTION
ComponentsUPF0130 protein AF_2059
KeywordsUNKNOWN FUNCTION / TYW3 METHYLTRANSFERASE-LIKE PRROTEIN / STRUCTURAL GENOMICS / JOINT CENTER FOR STRUCTURAL GENOMICS / JCSG / PROTEIN STRUCTURE INITIATIVE / PSI-2
Function / homology
Function and homology information


tRNAPhe 7-[(3-amino-3-carboxypropyl)-4-demethylwyosine37-N4]-methyltransferase / wybutosine biosynthetic process / tRNA methyltransferase activity
Similarity search - Function
SSo0622-like fold / tRNA wybutosine-synthesizing-like / tRNA wybutosine-synthesizing protein / tRNA(Phe) 7-((3-amino-3-carboxypropyl)-4-demethylwyosine(37)-N(4))-methyltransferase / tRNA wybutosine-synthesizing-like superfamily / Methyltransferase TYW3 / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
tRNA(Phe) 7-((3-amino-3-carboxypropyl)-4-demethylwyosine(37)-N(4))-methyltransferase
Similarity search - Component
Biological speciesArchaeoglobus fulgidus DSM 4304 (archaea)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MAD / Resolution: 1.95 Å
AuthorsJoint Center for Structural Genomics (JCSG)
CitationJournal: To be published
Title: Crystal structure of uncharacterized protein AF2059 (2648472) from Archaeoglobus fulgidus at 1.95 A resolution
Authors: Joint Center for Structural Genomics (JCSG)
History
DepositionJun 28, 2007Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 17, 2007Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.3Oct 18, 2017Group: Refinement description / Category: software / Item: _software.classification / _software.name
Revision 1.4Jan 25, 2023Group: Database references / Derived calculations / Category: database_2 / struct_conn / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: UPF0130 protein AF_2059
B: UPF0130 protein AF_2059


Theoretical massNumber of molelcules
Total (without water)47,6092
Polymers47,6092
Non-polymers00
Water1,45981
1
A: UPF0130 protein AF_2059

A: UPF0130 protein AF_2059


Theoretical massNumber of molelcules
Total (without water)47,6092
Polymers47,6092
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,-y,z1
2
B: UPF0130 protein AF_2059

B: UPF0130 protein AF_2059


Theoretical massNumber of molelcules
Total (without water)47,6092
Polymers47,6092
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_665-x+1,-y+1,z1
Unit cell
Length a, b, c (Å)59.334, 59.334, 109.102
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number77
Space group name H-MP42
Components on special symmetry positions
IDModelComponents
11A-223-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31A
41B
51A
61B
71A
81B
12A
22B
32A
42B
13A
23B
33A
43B
53A
63B
14A
24B
34A
44B
54A
64B
74A
84B
94A
104B
114A
124B
134A
144B
154A
164B
174A
184B
194A
204B
15A
25B
35A
45B

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDRefine codeAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111MSEASP2AA2 - 2414 - 36
211MSEASP2BB2 - 2414 - 36
321PHEPHE6AA2537
421PHEPHE6BB2537
531ASPASN2AA26 - 3538 - 47
631ASPASN2BB26 - 3538 - 47
741SERASP5AA36 - 3848 - 50
841SERASP5BB36 - 3848 - 50
112ASPLEU2AA39 - 5551 - 67
212ASPLEU2BB39 - 5551 - 67
322GLUGLU6AA5668
422GLUGLU6BB5668
113LYSLYS6AA5769
213LYSLYS6BB5769
323PROGLY2AA58 - 6870 - 80
423PROGLY2BB58 - 6870 - 80
533ALAARG2AA82 - 8794 - 99
633ALAARG2BB82 - 8794 - 99
114LYSALA2AA88 - 109100 - 121
214LYSALA2BB88 - 109100 - 121
324LYSLYS5AA110122
424LYSLYS5BB110122
534LEUALA2AA111 - 116123 - 128
634LEUALA2BB111 - 116123 - 128
744ASNASN5AA117129
844ASNASN5BB117129
954THRARG2AA118 - 123130 - 135
1054THRARG2BB118 - 123130 - 135
1164SERSER5AA124136
1264SERSER5BB124136
1374GLYSER2AA125 - 130137 - 142
1474GLYSER2BB125 - 130137 - 142
1584ASNASN5AA131143
1684ASNASN5BB131143
1794TYRALA2AA132 - 137144 - 149
1894TYRALA2BB132 - 137144 - 149
19104GLUASP2AA143 - 155155 - 167
20104GLUASP2BB143 - 155155 - 167
115ASPALA2AA156 - 157168 - 169
215ASPALA2BB156 - 157168 - 169
325TYRTYR5AA158170
425TYRTYR5BB158170

NCS ensembles :
ID
1
2
3
4
5

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Components

#1: Protein UPF0130 protein AF_2059


Mass: 23804.623 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Archaeoglobus fulgidus DSM 4304 (archaea)
Species: Archaeoglobus fulgidus / Strain: VC-16, DSM 4304, JCM 9628, NBRC 100126 / Gene: 2648472, AF_2059 / Plasmid: pMH1 / Production host: Escherichia coli (E. coli) / Strain (production host): DL41 / References: UniProt: O28220
#2: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 81 / 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: 2

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Sample preparation

Crystal
IDDensity Matthews3/Da)Density % sol (%)Description
12.0239.01TWO CRYSTALS WERE USED FOR MAD PHASING. A HIGHER RESOLUTION (1.95 A) PEAK WAVELENGTH DATA SET WAS COMBINED WITH THE THREE-WAVELENGTH MAD DATA COLLECTED FROM A PREVIOUS CRYSTAL TO 2.7 A USING AUTOSHARP.
2
Crystal grow
Temperature (K)Crystal-IDMethodpHDetails
2931vapor diffusion, sitting drop4NANODROP, 0.09M Citric acid, 0.01M Trisodium citrate, 20% MPD, Additive: 0.01 M Phenol, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 4.0
2932vapor diffusion, sitting drop4.1NANODROP, 0.08M Citric acid, 0.02M Trisodium citrate, 22% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 4.1

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
11001
21002
Diffraction source
SourceSiteBeamlineIDWavelength (Å)
SYNCHROTRONSSRL BL9-210.979105
SYNCHROTRONSSRL BL11-120.885567, 0.979508, 0.979224
Detector
TypeIDDetectorDateDetails
ADSC QUANTUM 3151CCDJul 31, 2004Flat collimating mirror, toroid focusing mirror
ADSC QUANTUM 3152CCDJul 5, 2004Flat mirror (vertical focusing)
Radiation
IDMonochromatorProtocolMonochromatic (M) / Laue (L)Scattering typeWavelength-ID
1Double crystal Si(111)SINGLE WAVELENGTHMx-ray1
2Single crystal Si(111) bent (horizontal focusing)MADMx-ray1
Radiation wavelength
IDWavelength (Å)Relative weight
10.9791051
20.8855671
30.9795081
40.9792241
ReflectionResolution: 1.95→28.628 Å / Num. obs: 27454 / % possible obs: 99.8 % / Redundancy: 3.7 % / Biso Wilson estimate: 24.94 Å2 / Rmerge(I) obs: 0.088 / Rsym value: 0.088 / Net I/σ(I): 7.5
Reflection shell

Diffraction-ID: 1,2

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured allNum. unique allRsym value% possible all
1.95-2.063.80.75611499239970.75699.8
2.06-2.183.80.5381.41428937920.53899.8
2.18-2.333.80.3582.11333335500.35899.9
2.33-2.523.80.2712.81240732920.27199.9
2.52-2.763.80.1734.31153130550.173100
2.76-3.083.80.1047.21040827560.10499.9
3.08-3.563.80.06510.5917924450.06599.9
3.56-4.363.70.04514.4769220700.04599.9
4.36-6.173.70.03119.9586816040.03199.7
6.17-28.6283.60.02221.732478930.02298.8

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Phasing

PhasingMethod: MAD

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Processing

Software
NameVersionClassificationNB
MolProbity3beta29model building
SHELXphasing
REFMAC5.2.0005refinement
SCALAdata scaling
XSCALEdata scaling
PDB_EXTRACT3data extraction
SHARPphasing
Blu-Icedata collection
XDSdata reduction
SHELXDphasing
RefinementMethod to determine structure: MAD / Resolution: 1.95→28.628 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.926 / SU B: 11.074 / SU ML: 0.148 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.181 / ESU R Free: 0.169
Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES
Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 3. THERE ARE SOME UNMODELED DIFFERENCE DENSITY PEAKS ALONG THE CRYSTALLOGRAPHIC TWO- ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 3. THERE ARE SOME UNMODELED DIFFERENCE DENSITY PEAKS ALONG THE CRYSTALLOGRAPHIC TWO-FOLD AXIS THAT GENERATES THE DIMER. 4. TLS GROUPS WERE SELECTED WITH THE AID OF TLSMD.
RfactorNum. reflection% reflectionSelection details
Rfree0.253 1377 5 %RANDOM
Rwork0.199 ---
obs0.201 27438 99.77 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 25.35 Å2
Baniso -1Baniso -2Baniso -3
1-1.41 Å20 Å20 Å2
2--1.41 Å20 Å2
3----2.83 Å2
Refinement stepCycle: LAST / Resolution: 1.95→28.628 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2876 0 0 81 2957
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0150.0222941
X-RAY DIFFRACTIONr_bond_other_d0.0010.022742
X-RAY DIFFRACTIONr_angle_refined_deg1.4951.9653996
X-RAY DIFFRACTIONr_angle_other_deg0.82536317
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.5615388
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.525114
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.93515491
X-RAY DIFFRACTIONr_dihedral_angle_4_deg20.3981511
X-RAY DIFFRACTIONr_chiral_restr0.0880.2468
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.023310
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02573
X-RAY DIFFRACTIONr_nbd_refined0.2110.2581
X-RAY DIFFRACTIONr_nbd_other0.1620.22596
X-RAY DIFFRACTIONr_nbtor_refined0.1810.21478
X-RAY DIFFRACTIONr_nbtor_other0.090.21825
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1250.279
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1040.230
X-RAY DIFFRACTIONr_symmetry_vdw_other0.1840.289
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1560.216
X-RAY DIFFRACTIONr_mcbond_it2.30931948
X-RAY DIFFRACTIONr_mcbond_other0.5533786
X-RAY DIFFRACTIONr_mcangle_it3.49853036
X-RAY DIFFRACTIONr_scbond_it5.86881147
X-RAY DIFFRACTIONr_scangle_it8.11511957
Refine LS restraints NCS

Dom-ID: 1 / Auth asym-ID: A / Refine-ID: X-RAY DIFFRACTION

Ens-IDNumberTypeRms dev position (Å)Weight position
1196TIGHT POSITIONAL0.040.05
1291MEDIUM POSITIONAL0.180.5
144LOOSE POSITIONAL1.565
1196TIGHT THERMAL0.160.5
1291MEDIUM THERMAL0.872
144LOOSE THERMAL1.3710
2101TIGHT POSITIONAL0.060.05
2142MEDIUM POSITIONAL0.160.5
215LOOSE POSITIONAL0.465
2101TIGHT THERMAL0.290.5
2142MEDIUM THERMAL0.922
215LOOSE THERMAL4.2510
399TIGHT POSITIONAL0.050.05
3123MEDIUM POSITIONAL0.220.5
312LOOSE POSITIONAL0.735
399TIGHT THERMAL0.210.5
3123MEDIUM THERMAL0.632
312LOOSE THERMAL1.3510
4349TIGHT POSITIONAL0.050.05
4551MEDIUM POSITIONAL0.190.5
425LOOSE POSITIONAL0.655
4349TIGHT THERMAL0.240.5
4551MEDIUM THERMAL0.952
425LOOSE THERMAL2.6710
512TIGHT POSITIONAL0.030.05
513MEDIUM POSITIONAL0.270.5
514LOOSE POSITIONAL0.165
512TIGHT THERMAL0.190.5
513MEDIUM THERMAL1.262
514LOOSE THERMAL3.0810
LS refinement shellResolution: 1.95→2.001 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.308 92 -
Rwork0.264 1939 -
obs-2031 99.75 %
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)
11.66331.0833-0.73742.088-0.29772.37940.0284-0.15120.03780.1285-0.0967-0.2534-0.27830.90030.06830.2345-0.2457-0.09950.3540.07240.157817.12819.308577.7968
20.4611-0.14230.39250.89250.12883.66510.09570.0450.05130.1935-0.2987-0.1477-0.24690.45620.2030.0433-0.1013-0.01910.15350.09140.10638.46933.345464.6847
31.06380.43770.85320.99931.13381.43220.05380.04150.18320.1557-0.32390.0784-0.10010.01670.27010.2079-0.0869-0.00980.11820.0770.11395.110212.278861.9469
41.246-0.4182-0.62832.2302-0.94254.2901-0.00590.0261-0.115-0.2339-0.01970.06260.6375-0.35070.02560.0778-0.0725-0.0097-0.04440.00270.042822.742411.107726.1199
50.5454-0.02050.4410.19170.44375.43890.0186-0.0294-0.0033-0.0530.0662-0.06820.46420.0729-0.0848-0.038-0.0095-0.0054-0.0598-0.01330.073328.021620.443539.7287
60.12010.04650.59370.54380.60234.5590.0113-0.05150.01470.0131-0.0150.04310.0454-0.51250.0037-0.0851-0.02470.00380.09590.00250.043721.024123.700746.5829
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA2 - 4914 - 61
2X-RAY DIFFRACTION2AA50 - 13762 - 149
3X-RAY DIFFRACTION3AA138 - 196150 - 208
4X-RAY DIFFRACTION4BB1 - 4913 - 61
5X-RAY DIFFRACTION5BB50 - 13762 - 149
6X-RAY DIFFRACTION6BB138 - 189150 - 201

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