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- PDB-6xdk: Crystal structure of Phosphoserine aminotransferase (SerC) from S... -

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Basic information

Entry
Database: PDB / ID: 6xdk
TitleCrystal structure of Phosphoserine aminotransferase (SerC) from Stenotrophomonas maltophilia K279a
ComponentsPhosphoserine aminotransferasePhosphoserine transaminase
KeywordsTRANSFERASE / SSGCID / Stenotrophomonas maltophilia / Phosphoserine aminotransferase / serC / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homology
Function and homology information


phosphoserine transaminase / O-phospho-L-serine:2-oxoglutarate aminotransferase activity / pyridoxine biosynthetic process / L-serine biosynthetic process / pyridoxal phosphate binding / cytoplasm
Similarity search - Function
Phosphoserine aminotransferase / Aminotransferase class-V, pyridoxal-phosphate binding site / Aminotransferases class-V pyridoxal-phosphate attachment site. / Aminotransferase class V domain / Aminotransferase class-V / Pyridoxal phosphate-dependent transferase, small domain / Pyridoxal phosphate-dependent transferase, major domain / Pyridoxal phosphate-dependent transferase
Similarity search - Domain/homology
PYRIDOXAL-5'-PHOSPHATE / Phosphoserine aminotransferase
Similarity search - Component
Biological speciesStenotrophomonas maltophilia (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 1.6 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: to be published
Title: Crystal structure of Phosphoserine aminotransferase (SerC) from Stenotrophomonas maltophilia K279a
Authors: Abendroth, J. / Horanyi, P.S. / Lorimer, D.D. / Edwards, T.E.
History
DepositionJun 10, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 24, 2020Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_conn_type
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr1_symmetry / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry / _struct_conn_type.id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Phosphoserine aminotransferase
B: Phosphoserine aminotransferase
C: Phosphoserine aminotransferase
D: Phosphoserine aminotransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)161,39715
Polymers160,4414
Non-polymers95611
Water34,9131938
1
A: Phosphoserine aminotransferase
B: Phosphoserine aminotransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)80,7298
Polymers80,2212
Non-polymers5096
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4670 Å2
ΔGint-40 kcal/mol
Surface area26110 Å2
MethodPISA
2
C: Phosphoserine aminotransferase
D: Phosphoserine aminotransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)80,6677
Polymers80,2212
Non-polymers4475
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4410 Å2
ΔGint-45 kcal/mol
Surface area26370 Å2
MethodPISA
Unit cell
Length a, b, c (Å)64.350, 71.620, 89.860
Angle α, β, γ (deg.)84.985, 88.816, 63.369
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Phosphoserine aminotransferase / Phosphoserine transaminase / Phosphohydroxythreonine aminotransferase / PSAT


Mass: 40110.289 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Stenotrophomonas maltophilia (strain K279a) (bacteria)
Strain: K279a / Gene: serC, Smlt3098
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
Strain (production host): BL21(DE3) / References: UniProt: B2FKF0, phosphoserine transaminase

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Non-polymers , 5 types, 1949 molecules

#2: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
#5: Chemical ChemComp-PLP / PYRIDOXAL-5'-PHOSPHATE / VITAMIN B6 Phosphate / Pyridoxal phosphate


Mass: 247.142 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: C8H10NO6P / Feature type: SUBJECT OF INVESTIGATION
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1938 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.3 Å3/Da / Density % sol: 46.5 %
Crystal growTemperature: 290 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: Molecular Dimensions Morpheus screen condition A2: 10% (w/V) 8000, 20% (V/V) ethylene glycol: 30mM of each magnesium chloride, calcium chloride: 100mM MES / imidazole pH 6.5: StmaA.00980.a. ...Details: Molecular Dimensions Morpheus screen condition A2: 10% (w/V) 8000, 20% (V/V) ethylene glycol: 30mM of each magnesium chloride, calcium chloride: 100mM MES / imidazole pH 6.5: StmaA.00980.a.B1.PW38764 at 25.7mg/ml: tray: 314406a2: cryo: reservoir + 5% 50mM PLP in DMSO: puck mcj9-7

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU FR-E+ SUPERBRIGHT / Wavelength: 1.5418 Å
DetectorType: RIGAKU SATURN 944+ / Detector: CCD / Date: May 6, 2020
RadiationMonochromator: Rigaku Varimax HF / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 1.6→50 Å / Num. obs: 183658 / % possible obs: 97.4 % / Redundancy: 8.238 % / Biso Wilson estimate: 23.637 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.055 / Rrim(I) all: 0.058 / Χ2: 0.927 / Net I/σ(I): 21.99
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
1.6-1.645.7760.6092.71124780.8070.66589.3
1.64-1.695.9130.5013.35123780.8740.54591.1
1.69-1.746.0540.4154.06123330.9090.45193.1
1.74-1.796.1970.3385.03122390.9390.36795
1.79-1.856.3650.2836.02120160.9570.30796.8
1.85-1.916.5420.2257.62118330.9750.24498.5
1.91-1.986.7420.16910.15115870.9870.18299.8
1.98-2.0770.13613.23112170.9910.14799.9
2.07-2.167.2560.11116.86106940.9940.119100
2.16-2.267.6240.09320.39102250.9960.09999.9
2.26-2.398.3810.07925.1497820.9970.084100
2.39-2.538.940.06928.8491810.9980.073100
2.53-2.79.5030.06132.8986590.9980.065100
2.7-2.9210.1380.05238.6680580.9990.055100
2.92-3.211.3220.04546.5474110.9990.047100
3.2-3.5813.7940.03860.0467400.9990.04100
3.58-4.1314.6190.03568.79588310.03699.9
4.13-5.0614.4510.03471.1449850.9990.036100
5.06-7.1614.8980.03566.98387310.036100
7.16-5014.6520.02975.97208610.0399.5

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Processing

Software
NameVersionClassification
PHENIX1.18.2refinement
XDSdata reduction
XSCALEdata scaling
PDB_EXTRACT3.25data extraction
MoRDaphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 4xk1 in two domains per MoRDa
Resolution: 1.6→48.85 Å / SU ML: 0.1465 / Cross valid method: FREE R-VALUE / σ(F): 1.98 / Phase error: 18.6861
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.1811 2019 1.1 %0
Rwork0.156 181624 --
obs0.1563 183643 97.4 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 21.19 Å2
Refinement stepCycle: LAST / Resolution: 1.6→48.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10783 0 54 1938 12775
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.010211813
X-RAY DIFFRACTIONf_angle_d1.084516205
X-RAY DIFFRACTIONf_chiral_restr0.0661772
X-RAY DIFFRACTIONf_plane_restr0.00732170
X-RAY DIFFRACTIONf_dihedral_angle_d16.24854340
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.6-1.640.25011410.219411876X-RAY DIFFRACTION89.19
1.64-1.680.24441090.199712154X-RAY DIFFRACTION91.07
1.68-1.730.23321310.192412389X-RAY DIFFRACTION92.93
1.73-1.790.2261140.180812732X-RAY DIFFRACTION95.07
1.79-1.850.21681420.182412849X-RAY DIFFRACTION96.9
1.85-1.930.22771500.170413177X-RAY DIFFRACTION98.76
1.93-2.020.17741580.159513266X-RAY DIFFRACTION99.88
2.02-2.120.1911670.153213256X-RAY DIFFRACTION100
2.12-2.260.2031460.147913369X-RAY DIFFRACTION100
2.26-2.430.16531500.148513307X-RAY DIFFRACTION100
2.43-2.670.1751420.152613354X-RAY DIFFRACTION100
2.67-3.060.19931640.155813292X-RAY DIFFRACTION100
3.06-3.860.14631480.14313299X-RAY DIFFRACTION99.99
3.86-48.850.15551570.143613304X-RAY DIFFRACTION99.9
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)
11.304829432320.0578345635922-0.4572381958331.49170464532-0.09610690609812.067797676460.04013970714550.4416632259360.11045057727-0.5009208325870.0571562724664-0.0518737410815-0.138371980495-0.137367360192-0.07294286955410.264627060708-0.05613178222120.02747329580490.2320836459540.02478167648760.11379490245720.491519852235.8545804781-15.3243871387
21.130898441731.71789718688-1.10863246195.11772758877-1.436778432781.078911483590.114308496806-0.134763996612-0.1357132226730.586608521426-0.0548613822559-0.5939866333640.01599709933290.323560756685-0.03008231091630.2416810158150.0361029833114-0.09311241730980.221928263359-0.05926311909280.21420216887428.29617301-6.3467059859557.1316791266
31.16707261702-0.791907603778-1.504060038052.85322232841.352958931113.785646818880.207916935899-0.144956380860.412207926823-0.09859965874930.16751317165-0.455247126501-0.6593219218440.200843021506-0.4068452890130.222302039925-0.03449467966610.04534128482450.277138166472-0.02916075272450.33419813975129.25891543175.548933043542.0055025677
41.58067160921-0.2039820487560.3191590327861.71480921874-0.06430998330721.018120294360.00504882342579-0.042484060479-0.130284945926-0.0224104642470.02910377778720.1292058897880.0494555184966-0.0406912349576-0.04259205639120.07237246285160.01051958330530.01411918459890.0943967330622-0.02543031747660.09134929324978.40346832278-18.2806161536.757098585
51.39290879403-0.321563689030.5998319457251.28325888091-0.161219729961.2392483029-0.0249451775190.00547015859582-0.00908867925284-0.05654165086310.0310549939477-0.118849687804-0.04363447528320.1023086861090.002354104224420.07031339943920.006760585869750.02150459656960.0926430852488-0.02513489266040.096576103276417.3067609288-14.399133516836.3360622141
65.34549279405-0.08883520930373.733441284560.209734610118-0.1304864425692.57171919608-0.1789560655080.07640971821790.1589208779470.04379362923370.0212452489822-0.0029000414631-0.2905220941950.1013279296730.179865267550.154883655371-0.002834745522380.05554701209150.118103411411-0.007229324454220.15593271109721.9180251494-1.3020410358639.9109217177
71.56781359238-0.1582259575020.6218127332791.635427603940.2102407116111.838831078880.00412270562266-0.524090774754-0.1203526467930.6662365836570.093088545096-0.09564624236930.192746381918-0.157058801523-0.06753042938870.322332273110.06751252633-0.04101549377310.2474922208660.02666815228840.144946881122.2816466829-25.065602065959.8431021326
80.367230386658-0.09730468363110.2679075797840.73905074318-0.04779223440020.4849932015810.01914031606740.0301209810504-0.03067946634220.035125400993-0.02714721896160.1001788550750.0004141824032110.0444234671730.008630417987260.09893121492920.001429433318170.02391324339640.0947835965868-0.004167946614030.1088313271953.6969816097413.362005263145.5898851988
90.9284062644870.5248851821430.9212358761541.25718794320.3577967226020.9209767852380.0510105546305-0.0470431831194-0.1654272352990.132190938297-0.01950118619170.03483008338320.08746656162420.00450909593404-0.04490684859640.1253216658690.01046485629950.04517485590910.1099580595260.01202735657280.1366768319163.5126505326.3652554798650.6436917403
101.932702005210.561076740931-1.022966701631.33022332453-0.2425177146871.48838682353-0.03494020743080.09129520879210.102692844987-0.01398385551140.0902289891378-0.04477841041710.05212382617230.049571873931-0.04921220252940.06902239650350.00225356956583-0.01636046044250.06376762250680.0031652808790.07380942149916.162812235133.584400258441.2807512623
11-0.01103533543050.226605531651-0.267864040436.10654333001-5.571979964855.499978280790.039334291048-0.0623174055371-0.02321347039310.0041293841607-0.300836841204-0.095935781864-0.1032261386690.06615799951460.2886225007250.138146965588-0.0228203144768-0.008301757559610.1495123889510.006209712924910.14877832456119.9022674295-7.2030835159-7.44724013082
120.7537167201740.0273497587938-0.5627202559940.79767299153-0.004221813112031.003431658120.00857026870178-0.0779472683439-0.03153884296590.0132642781664-0.0622683503620.1537137291980.01400330456230.05811876251380.06037387290540.0927648509201-0.00137701923804-0.02704547136080.0913757800147-0.006756063820640.122261807527-0.590898402883-1.72614580710.198366614515
130.777386954974-0.414843215948-0.8374413230581.312503163110.3318813971220.903871392790.03768629491060.03887917798260.107593327724-0.0982269320625-0.04408710433810.0605330531671-0.0711488978563-0.0057806924991-0.001632886066680.120405978184-0.00967567253269-0.04891246635790.1031254937180.007481523319650.1216482851461.463128976554.52296505049-5.79909756319
141.97059338459-0.5189593605611.271779309011.04360590359-0.4397489693041.84108255552-0.0143406156003-0.0187228159311-0.07673614263230.002995968637160.04246319741480.0520242531836-0.01143628040860.0979436808104-0.02789926625530.0877297886174-0.0002841902554450.02421485844240.06714195995890.003114014988510.073016906446814.4114457336-22.73181724373.39775010533
151.79879194363-2.758307648851.140643569165.72855612377-1.703538684130.7130625013930.1116673403950.03682396638380.110859423031-0.546462522051-0.0132297827365-0.4499807276780.02129460943490.241517665802-0.0752261471620.232372934205-0.0349343636920.0553420210910.235934974512-0.05111192091730.15406975603626.450722296317.4675083021-12.1137862325
161.240927410571.20299085781.606869063363.349674374351.762257765952.987374706760.1995476073830.117526299008-0.4380421922290.2356091900310.19462744074-0.5288815633540.5778865657740.264578401496-0.4180034469330.2089503281010.0451324901129-0.04400295131680.259303653333-0.02405182739990.27912219197127.01290302454.853108587343.00397174326
171.69201509674-0.903201544165-0.02379698736812.12772980031-0.2536169568810.8935458526-0.010147968012-0.00281847679679-0.02411276027470.0172358356840.007938687197560.1127941968230.003075359092480.01180548139270.002723475868860.082945293176-0.017263718687-0.007563108339980.0863578993336-0.01985894669640.06217793538596.1866383248224.66182118579.15378553162
182.357308076970.095745098079-1.934201476072.34463382566-0.5082723614522.909014756470.05923187855920.06482339443340.307084270960.02355750499540.0390402345095-0.0259021628187-0.217033177917-0.00678612252435-0.08129037480380.093862755073-0.0195078793596-0.01633878443510.101204042021-0.01187665277090.1191814404349.4625479749636.46060513817.17893237494
192.023903170790.605172081057-1.066510156561.40528742348-0.4184597090421.91273228149-0.05765444581090.025698892407-0.0586906459738-0.0001818630124310.0626430387837-0.08796533964270.09236477164650.1450622950720.009195859557950.08587514246460.00345898359352-0.0165998603690.0929314350701-0.0128572562390.069680531075215.967462421621.91052820188.39851569099
203.37107036948-0.0453365646326-2.110542616360.1492038985020.01611442636121.31846677189-0.102866701231-0.0846722781429-0.116649434171-0.03585269114950.01057069655060.02395465953430.1992670766680.05567901247020.1197506938140.178793752882-0.00383088806315-0.03868066574630.148151067223-0.003889790087270.12510479218919.917428746812.19757116865.14910045569
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'B' and (resid 259 through 361 )BD259 - 361289 - 399
22chain 'C' and (resid 3 through 24 )CI3 - 241 - 26
33chain 'C' and (resid 25 through 61 )CI25 - 6127 - 65
44chain 'C' and (resid 62 through 153 )CI62 - 15366 - 168
55chain 'C' and (resid 154 through 221 )CI154 - 221169 - 252
66chain 'C' and (resid 222 through 258 )CI222 - 258253 - 285
77chain 'C' and (resid 259 through 361 )CI259 - 361286 - 394
88chain 'D' and (resid 3 through 183 )DN3 - 1831 - 217
99chain 'D' and (resid 184 through 258 )DN184 - 258218 - 307
1010chain 'D' and (resid 259 through 361 )DN259 - 361308 - 418
1111chain 'A' and (resid 4 through 24 )AA4 - 241 - 25
1212chain 'A' and (resid 25 through 183 )AA25 - 18326 - 210
1313chain 'A' and (resid 184 through 258 )AA184 - 258211 - 298
1414chain 'A' and (resid 259 through 361 )AA259 - 361299 - 411
1515chain 'B' and (resid 3 through 24 )BD3 - 241 - 24
1616chain 'B' and (resid 25 through 61 )BD25 - 6125 - 69
1717chain 'B' and (resid 62 through 121 )BD62 - 12170 - 137
1818chain 'B' and (resid 122 through 172 )BD122 - 172138 - 195
1919chain 'B' and (resid 173 through 221 )BD173 - 221196 - 253
2020chain 'B' and (resid 222 through 258 )BD222 - 258254 - 288

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