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- PDB-8tbs: Structure of human erythrocyte pyruvate kinase in complex with an... -

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Basic information

Entry
Database: PDB / ID: 8tbs
TitleStructure of human erythrocyte pyruvate kinase in complex with an allosteric activator AG-946
ComponentsPyruvate kinase PKLR
KeywordsTRANSFERASE/ACTIVATOR / Erythrocyte pyruvate kinase / PKR / PKLR / Allosteric Activator / Glycolysis / TRANSFERASE / TRANSFERASE-ACTIVATOR complex
Function / homology
Function and homology information


pyruvate kinase complex / pyruvate biosynthetic process / SARS-CoV-1-host interactions / ChREBP activates metabolic gene expression / pyruvate kinase / pyruvate kinase activity / response to metal ion / monosaccharide binding / Glycolysis / response to ATP ...pyruvate kinase complex / pyruvate biosynthetic process / SARS-CoV-1-host interactions / ChREBP activates metabolic gene expression / pyruvate kinase / pyruvate kinase activity / response to metal ion / monosaccharide binding / Glycolysis / response to ATP / potassium ion binding / Regulation of gene expression in beta cells / response to glucose / response to cAMP / cellular response to epinephrine stimulus / response to nutrient / glycolytic process / cellular response to insulin stimulus / kinase activity / response to hypoxia / phosphorylation / magnesium ion binding / extracellular exosome / ATP binding / cytosol / cytoplasm
Similarity search - Function
Pyruvate kinase, active site / Pyruvate kinase active site signature. / Pyruvate kinase / Pyruvate kinase, barrel / Pyruvate kinase, insert domain superfamily / Pyruvate kinase, barrel domain / Pyruvate kinase, C-terminal / Pyruvate kinase, C-terminal domain superfamily / Pyruvate kinase, alpha/beta domain / Pyruvate kinase-like, insert domain superfamily ...Pyruvate kinase, active site / Pyruvate kinase active site signature. / Pyruvate kinase / Pyruvate kinase, barrel / Pyruvate kinase, insert domain superfamily / Pyruvate kinase, barrel domain / Pyruvate kinase, C-terminal / Pyruvate kinase, C-terminal domain superfamily / Pyruvate kinase, alpha/beta domain / Pyruvate kinase-like, insert domain superfamily / Pyruvate kinase-like domain superfamily / Pyruvate/Phosphoenolpyruvate kinase-like domain superfamily
Similarity search - Domain/homology
1,6-di-O-phosphono-beta-D-fructofuranose / Chem-HVI / : / : / PYRUVIC ACID / Pyruvate kinase PKLR
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.35 Å
AuthorsJin, L. / Padyana, A.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: Chemmedchem / Year: 2024
Title: Structure-Based Design of AG-946, a Pyruvate Kinase Activator.
Authors: Liu, T. / Padyana, A.K. / Judd, E.T. / Jin, L. / Hammoudeh, D. / Kung, C. / Dang, L.
History
DepositionJun 29, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 27, 2023Provider: repository / Type: Initial release
Revision 1.1Mar 20, 2024Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.year / _citation_author.identifier_ORCID

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Pyruvate kinase PKLR
B: Pyruvate kinase PKLR
C: Pyruvate kinase PKLR
D: Pyruvate kinase PKLR
E: Pyruvate kinase PKLR
F: Pyruvate kinase PKLR
G: Pyruvate kinase PKLR
H: Pyruvate kinase PKLR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)474,99142
Polymers469,3218
Non-polymers5,66934
Water9,782543
1
A: Pyruvate kinase PKLR
B: Pyruvate kinase PKLR
C: Pyruvate kinase PKLR
D: Pyruvate kinase PKLR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)237,49521
Polymers234,6614
Non-polymers2,83517
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area22940 Å2
ΔGint-115 kcal/mol
Surface area72030 Å2
MethodPISA
2
E: Pyruvate kinase PKLR
F: Pyruvate kinase PKLR
G: Pyruvate kinase PKLR
H: Pyruvate kinase PKLR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)237,49521
Polymers234,6614
Non-polymers2,83517
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area23200 Å2
ΔGint-111 kcal/mol
Surface area72390 Å2
MethodPISA
Unit cell
Length a, b, c (Å)110.320, 122.596, 378.458
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

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Protein / Sugars , 2 types, 16 molecules ABCDEFGH

#1: Protein
Pyruvate kinase PKLR / / Pyruvate kinase 1 / Pyruvate kinase isozymes L/R / R-type/L-type pyruvate kinase / Red cell/liver ...Pyruvate kinase 1 / Pyruvate kinase isozymes L/R / R-type/L-type pyruvate kinase / Red cell/liver pyruvate kinase


Mass: 58665.176 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Details: Red blood cell/liver isoform / Source: (gene. exp.) Homo sapiens (human) / Gene: PKLR, PK1, PKL / Production host: Escherichia coli (E. coli) / References: UniProt: P30613, pyruvate kinase
#2: Sugar
ChemComp-FBP / 1,6-di-O-phosphono-beta-D-fructofuranose / BETA-FRUCTOSE-1,6-DIPHOSPHATE / FRUCTOSE-1,6-BISPHOSPHATE / 1,6-di-O-phosphono-beta-D-fructose / 1,6-di-O-phosphono-D-fructose / 1,6-di-O-phosphono-fructose / Fructose 1,6-bisphosphate


Type: D-saccharide, beta linking / Mass: 340.116 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C6H14O12P2
IdentifierTypeProgram
b-D-Fruf1PO36PO3IUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0

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Non-polymers , 5 types, 569 molecules

#3: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mn
#4: Chemical
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: K
#5: Chemical
ChemComp-PYR / PYRUVIC ACID / Pyruvic acid


Mass: 88.062 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C3H4O3
#6: Chemical
ChemComp-HVI / 6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one


Mass: 392.438 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C18H16N8OS / Feature type: SUBJECT OF INVESTIGATION
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 543 / 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: 2.73 Å3/Da / Density % sol: 54.89 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.4
Details: 10 mM MnSO4, 50 mM MES/KOH, pH 6.4 and 13 % (w/v) PEG 8000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U1 / Wavelength: 0.97918 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 17, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.35→29.44 Å / Num. obs: 212510 / % possible obs: 99.42 % / Redundancy: 10.9 % / Biso Wilson estimate: 45.25 Å2 / Rmerge(I) obs: 0.128 / Net I/σ(I): 12.7
Reflection shellResolution: 2.35→2.434 Å / Rmerge(I) obs: 0.697 / Mean I/σ(I) obs: 4.3 / Num. unique obs: 20970 / % possible all: 99.45

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Processing

Software
NameVersionClassification
PHENIX1.20_4459refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.35→29.44 Å / SU ML: 0.2631 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 25.2663
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2339 10635 5.01 %
Rwork0.1928 201773 -
obs0.1948 212408 99.49 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 59.58 Å2
Refinement stepCycle: LAST / Resolution: 2.35→29.44 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms30781 0 334 543 31658
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003831704
X-RAY DIFFRACTIONf_angle_d0.647943010
X-RAY DIFFRACTIONf_chiral_restr0.04764978
X-RAY DIFFRACTIONf_plane_restr0.0055605
X-RAY DIFFRACTIONf_dihedral_angle_d7.29034485
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.35-2.380.31413370.26746604X-RAY DIFFRACTION99.43
2.38-2.40.31623770.2566706X-RAY DIFFRACTION99.44
2.4-2.430.33650.24376580X-RAY DIFFRACTION99.5
2.43-2.460.29953570.24016694X-RAY DIFFRACTION99.72
2.46-2.50.28153530.23246649X-RAY DIFFRACTION99.21
2.5-2.530.2743360.22186595X-RAY DIFFRACTION98.82
2.53-2.570.26543650.22266711X-RAY DIFFRACTION99.8
2.57-2.610.27243540.21596656X-RAY DIFFRACTION99.76
2.61-2.650.2673710.22416662X-RAY DIFFRACTION99.74
2.65-2.690.28753420.21686743X-RAY DIFFRACTION99.92
2.69-2.740.26023290.21096706X-RAY DIFFRACTION99.84
2.74-2.790.24653430.2016717X-RAY DIFFRACTION99.82
2.79-2.840.25953550.20866734X-RAY DIFFRACTION99.97
2.84-2.90.2713350.21286744X-RAY DIFFRACTION99.94
2.9-2.960.26113800.21376668X-RAY DIFFRACTION99.89
2.96-3.030.28833660.21586678X-RAY DIFFRACTION99.7
3.03-3.10.25073510.20736727X-RAY DIFFRACTION99.75
3.1-3.190.2793500.21546672X-RAY DIFFRACTION99.49
3.19-3.280.24893380.2086767X-RAY DIFFRACTION99.65
3.28-3.390.25783680.21196696X-RAY DIFFRACTION99.48
3.39-3.510.23363550.20296767X-RAY DIFFRACTION99.72
3.51-3.650.24583390.18776687X-RAY DIFFRACTION98.89
3.65-3.810.21163490.18286737X-RAY DIFFRACTION99.23
3.82-4.020.2073510.17146774X-RAY DIFFRACTION99.62
4.02-4.270.20493310.16736800X-RAY DIFFRACTION99.61
4.27-4.590.20143780.15876790X-RAY DIFFRACTION99.57
4.59-5.060.20473610.16486778X-RAY DIFFRACTION99.33
5.06-5.780.21413340.18826868X-RAY DIFFRACTION99.5
5.78-7.270.22323790.19616834X-RAY DIFFRACTION98.47
7.27-29.440.19133860.17157029X-RAY DIFFRACTION97.98
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.20625482124-0.1221033638731.262671343170.657026433061-0.6918891676112.14661793952-0.0249637809006-0.2927391543480.268992359272-0.156716296677-0.0811012473504-0.213408446618-0.121310165041-0.00944192062089-0.003008353364450.400384064758-0.04819863671890.05905796832830.512060052946-0.04872987988230.387554529858.40278917973-16.2549982848-93.8264851027
20.127592459439-0.0372188133118-0.147679912840.225891739814-0.119842061910.3477665568280.6396017374870.533276239719-0.13986491266-0.841234789853-0.566359766087-0.316100823041.016265597830.7297713186428.16918623189E-51.166658723550.248492712919-2.35960578493E-51.03974472962-0.06813313640150.8427937735939.85224909532-39.3313452057-117.022226404
31.224615694240.1165438968020.1290386034451.0801587142-0.3279232121941.924919405280.0686094339474-0.176282342728-0.0941532759092-0.0150074090237-0.0640228652777-0.0197323562570.0443781773014-0.0348340908721-4.31579980267E-50.342823506602-0.04778639132980.0162565769170.464718152695-0.005656580079030.406807889356-0.0515020063955-23.7048780679-96.1893613123
42.25558556391-0.0780130821797-0.9764159448441.33876218913-0.09567192361481.18721862169-0.0365605002588-0.08908496417150.2403061342740.09475533592580.09651198943580.00143881397327-0.286341531070.174900682422.29251083577E-50.351329782126-0.025209580075-0.009642874553610.564112621897-0.01702561375350.366240818941-3.38364022079-13.7605981862-73.4842335346
50.912493237532-0.4688792927010.8013823715160.528584124922-0.08898851810612.231864614-0.03649116738710.05632117446330.010204917067-0.2107076081240.0526372852423-0.004586373616270.2074320587040.008988510379520.0002595004703940.394241538521-0.03856285071180.03232475113550.405127838991-0.04899606149320.406732401528-9.44180463948-14.3869730979-124.262100181
60.928265711226-0.02706043509020.1237731150190.668023849249-0.8103240745370.9564217679320.0827848300344-0.0136357867465-0.08825901290110.250195634325-0.195678995859-0.968396308358-0.5808931817780.814447662469-0.0001275727772210.831018356103-0.273088525156-0.05261067927650.9857074134160.0304128418291.129441553713.4639125457.69455537657-118.150986048
71.31576299336-0.171495629415-0.01012135005660.639056261299-0.1325365264971.838626876-0.1144438990120.01626973443360.2634682661960.05807388435470.0194875474585-0.0328935871233-0.6158349926730.120215481798-4.77338601264E-50.570754208142-0.079338930435-0.0145015819390.388320219327-0.03825242802520.543716565625-6.557443750913.99020205879-118.470473593
82.35927943029-0.4861289355080.5814702556690.455158511868-0.3233867068460.905098298561-0.0723885381071-0.1452081841090.0207939396711-0.03272022558670.121708962429-0.0669627632995-0.0242768282657-0.128896530027-6.09867178502E-50.429627651791-0.07737991649870.02026492762630.416246143275-0.01159092477620.373549544254-23.9606971284-12.5523669984-122.847570002
90.8567574511940.301791306470.7369185906920.7961717677740.5016153766442.73699813091-0.0623647413076-0.1293412537880.04762103094440.105331468193-0.02642696817210.147814920221-0.022408626562-0.208319551373-0.01521953882760.3260934697610.01486700617570.05134632036520.4447915377230.03977206524720.409264749788-49.1011568892-9.79262826227-64.8123780021
100.29793662742-0.1367827914630.01697886470910.400699677310.2628432642380.21617527932-0.686507797039-0.4487414929730.684818379119-0.482907533896-0.6605051453781.31747274036-0.478057129655-0.816796243666-8.83158081598E-50.9579041904150.204437243036-0.2733121252771.20465693841-0.3039170597671.36691277033-68.894118899414.6695883904-75.9942480096
111.346666887680.2288969431480.5463287697770.8905568708370.2768504078411.25436021157-0.1527704316860.005488125537620.2426820665870.02863083672130.005824429021370.00358154015087-0.2432075939570.0316289665775-1.24345528127E-50.4235601334740.0259461453137-0.01703101985830.4255537865360.03726736364520.480937152598-45.5414366874-1.15346023521-72.292363621
121.78456437152-0.329070780181-0.2335414128810.7279889336890.5952658160731.45318390308-0.0449112803567-0.0187477462764-0.01654543085640.03863241908250.10645194769-0.007141957114330.05895856494980.036887182129-1.42844484409E-50.3739882039820.032052043337-0.006486690716990.447735680173-0.003674322413280.374801935759-25.7412845367-11.9197405048-62.1669352313
131.26351269694-0.1148311750171.153570432980.5571266813330.228475489671.41542719896-0.196696469690.3568408573870.250108295869-0.0358112956510.0254968925530.0905172025431-0.2147600777580.0922966596679.57481088925E-60.3747617735550.03330794677290.03696662197670.5688493523830.02398681055190.404598394263-62.7322931456-10.5797503859-96.8437096924
140.928978606710.6789679665150.4174146714320.7535169962160.6756025869580.7681863888890.2408785369160.0349346430219-0.2436550535140.522466254195-0.3121923672720.1825336411960.1540427417150.07229262827955.74920660203E-60.4967286129090.005504864692120.1523427376590.596461359917-0.002070047005830.647883653432-69.323173994-28.7467997587-89.9634716418
150.3131438223620.2049575061980.05941623040020.1081873095570.04332475282730.1280398415120.322516679917-1.00956536428-0.2929709847660.813940402741-0.1129878307040.6313827322720.655293525589-0.172081816009-0.0004217665685751.08658506581-0.2125380184740.08717762387131.139988408850.08587951732120.997823122206-62.3723421927-38.9714596323-71.9728639321
161.747989989450.1546032146410.7029966985671.01519846209-0.07692732418521.449707191450.07590043535520.226804144997-0.1267024854350.0381170188836-0.0778768339770.006641280015870.1697386373340.0118518389488-1.74391056038E-50.3173688965830.02085784913510.02621014456340.504597220196-0.02912250406540.368830903978-58.9549153659-22.6812000281-91.6939055087
170.0468428699974-0.0464495573549-0.1697329209790.083463181348-0.07096922187420.334528498919-0.043879471729-0.319892086652-0.0804706223165-0.1639016252410.175178133842-0.05641931832190.001057260305440.443721818372-1.59745899686E-60.439930020348-0.04100025568910.0244332728330.7108969179690.02266981580.456553987641-38.5354330131-15.0569204033-105.903461901
182.017515960830.253763197912-0.689767964651.028909655130.7083717790591.15031843249-0.04349189348310.134171752620.193169371242-0.2284441763350.0516970830326-0.0201066709559-0.163015154313-0.1426235676186.86638482809E-50.392644288643-0.01116385722980.007099850098480.567250557801-0.008059483253290.357580333655-53.8383018757-12.3495967503-116.194761416
190.7225176854790.236717590648-0.26208432841.70296384749-0.6589727775470.9891895500890.0136718310578-0.0421655323807-0.209928901189-0.137667795032-0.159041562927-0.07277255173210.601130706616-0.222066818815-0.0001457699493350.80335815993-0.06300046277670.05775777407410.431991007911-0.05895059697120.4790848965968.15462458837-94.5617006823-200.216772042
200.4628397671770.1877717947640.08628812109060.420822847924-0.06584089082440.25951679715-0.2771432478020.3428687982550.262663570184-0.6675927464990.116726647370.29340801920.005964070032910.321614855121-3.09865447129E-51.15583807644-0.157923507376-0.06572947584891.02527943063-0.1314817845280.892108416714-18.2076591277-88.9264488262-229.622275246
210.1473622834270.02576280562290.2660498306710.17210749284-0.06839940111730.4089780231280.354797855328-0.06018317542680.214806583017-0.505161847280.1271609777250.5287976482590.367672635156-0.8540117787770.001575543070151.09666545219-0.2423992377640.03392344665120.9359787992490.0480806623940.963103214747-16.4594051959-93.1581841114-216.267971004
220.3272809843620.25644958111-0.3341010095130.771177004475-0.2251687797361.93654007437-0.009232578844030.112524823267-0.0970028011178-0.0255592346676-0.070871265820.04599624500970.561863234306-0.35575950918-0.001623886224440.624325190441-0.1559569769630.03161524690630.418810863612-0.05274313816820.4496231852942.04367075596-88.5342493938-193.373416667
230.4239231051470.610281467387-0.08279221615990.991480273221-1.111832945242.071782356050.1324764511940.2225391318030.268652088651-0.05236264746680.1206331608430.1327099271030.129144691484-0.538697534690.001259772995690.407177128290.0414113541901-0.05684112052190.457960503153-0.02349587680380.4309661804566.40532627259-65.9910295834-223.281664234
241.27964555587-1.479060812180.03522104183531.7727365066-0.6430799222720.890539786810.1620852783330.381857792471-0.312834897456-0.166082342139-0.2945642120680.287515804880.295593631180.1726593331455.14176272268E-50.6124009269040.181276887020.01582184322870.514045359227-0.03035418828910.59105785876233.135494653-86.6355334582-222.612322519
250.558176079209-0.225055134655-0.2090076640151.126331632980.1046352390641.502396866250.01480596026140.0720096095209-0.0246068111874-0.097231048304-0.08537409289240.022389828056-0.0189311034427-0.0328349445682-7.75454780812E-50.3517272321580.0531145044856-0.01225970059250.3396747776150.002248545159150.38189130252114.0239339884-59.3676612514-216.819217129
260.922167992681-0.2376420293860.6141759056571.58551141773-0.8569038433421.49818816448-0.08719812170270.0161285485260.3144313915980.0758659885198-0.0892785867731-0.221434934917-0.75815822668-0.112062477734-0.01107088288490.7441641691670.0309365285136-0.08113937458360.377923169481-0.041188806720.4635340133148.88026854482-29.692887011-177.968658874
270.505193712255-0.593320495876-0.1987055330291.084295192650.6826684074110.699527551463-0.336379952736-0.401780706067-0.2873558760990.253692656045-0.08342062543250.3305437020280.22165815911-0.205264192838-0.0001161573335810.9704719032290.198954806101-0.0008220273941070.848747325589-0.05532591866530.76066024719-14.5481104548-31.9157939832-154.870919957
280.781529080626-0.0222032818816-0.2112000679871.16997072875-0.2731650541290.83751934344-0.0646851219605-0.1349843162560.05551876190560.135788621182-0.01365578377390.555470475949-0.564590261651-0.926339419017-0.02348648840190.6504360609540.323830783438-0.04658728423720.790540339101-0.09941460216610.587217289138-13.6196530902-35.0282052754-174.43752672
290.482668676406-0.1426965932420.5836626145210.46801001156-0.003081778599822.78251406758-0.000914103725102-0.03305776855380.08542614977210.0756540748202-0.103401575159-0.0613339238981-0.634752952961-0.151577969419-0.002180740762110.6362474719010.0910968516859-0.03375989115870.308145737513-0.00667575560740.4429447761476.25128476749-33.1308802577-188.750581171
300.61398659956-0.508885188926-0.1375030179570.967862855529-1.310673902062.493153640160.105859202028-0.257798413918-0.1304749667180.03821447982780.0256069847540.07864090285430.0136215333897-0.4953857309560.001468698195670.431732384137-0.02934997013330.01903280420760.379777102955-0.03018700241470.3948960410396.18421288966-56.9530651224-155.062159444
311.310891071071.06076663574-0.4456135135491.69528920625-0.4015859245330.9349665956560.180216188422-0.3074753985210.2497288522010.231718901626-0.2229154137120.166829212888-0.2493644745780.2038642051930.0001513082277190.558761329627-0.196371662248-0.01211051226520.523955799431-0.01903456440470.52031840717432.3603469934-35.8362384798-155.897353151
321.23231087174-0.2590393755870.261886625180.622648724515-0.3156609761772.24417595897-0.0155357164901-0.0512527320718-0.01870007176250.131980018261-0.0551049655214-0.074541557827-0.2325921291450.08003297323095.93517264148E-50.406073220211-0.0845395593912-0.01980328556960.332059191763-0.01852768187840.40381374252218.7082515485-52.2616505482-159.72528221
331.73855409523-0.1258024539960.3047293724892.272649471980.1109593059792.629393263150.113201081562-0.0893688718038-0.107496019623-0.0137886240145-0.1251463421110.1164881370170.353186497773-0.1268349430370.0001688943844660.389406374046-0.0870691373842-0.02393657267860.2927246117530.003893990101160.3610625364248.81505156573-75.5833576373-163.596149052
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 57 through 183 )AA57 - 1831 - 115
22chain 'A' and (resid 184 through 265 )AA184 - 265116 - 177
33chain 'A' and (resid 266 through 450 )AA266 - 450178 - 362
44chain 'A' and (resid 451 through 573 )AA451 - 573363 - 485
55chain 'B' and (resid 55 through 141 )BB55 - 1411 - 87
66chain 'B' and (resid 142 through 251 )BB142 - 25188 - 197
77chain 'B' and (resid 252 through 384 )BB252 - 384198 - 327
88chain 'B' and (resid 385 through 574 )BB385 - 574328 - 517
99chain 'C' and (resid 51 through 180 )CC51 - 1801 - 126
1010chain 'C' and (resid 181 through 265 )CC181 - 265127 - 204
1111chain 'C' and (resid 266 through 450 )CC266 - 450205 - 389
1212chain 'C' and (resid 451 through 573 )CC451 - 573390 - 512
1313chain 'D' and (resid 57 through 141 )DD57 - 1411 - 85
1414chain 'D' and (resid 142 through 204 )DD142 - 20486 - 119
1515chain 'D' and (resid 205 through 265 )DD205 - 265120 - 175
1616chain 'D' and (resid 266 through 430 )DD266 - 430176 - 340
1717chain 'D' and (resid 431 through 465 )DD431 - 465341 - 375
1818chain 'D' and (resid 466 through 573 )DD466 - 573376 - 483
1919chain 'E' and (resid 50 through 161 )EE50 - 1611 - 112
2020chain 'E' and (resid 162 through 235 )EE162 - 235113 - 177
2121chain 'E' and (resid 236 through 278 )EE236 - 278178 - 220
2222chain 'E' and (resid 279 through 573 )EE279 - 573221 - 515
2323chain 'F' and (resid 54 through 141 )FF54 - 1411 - 88
2424chain 'F' and (resid 142 through 265 )FF142 - 26589 - 211
2525chain 'F' and (resid 266 through 574 )FF266 - 574212 - 520
2626chain 'G' and (resid 50 through 141 )GG50 - 1411 - 92
2727chain 'G' and (resid 142 through 250 )GG142 - 25093 - 186
2828chain 'G' and (resid 251 through 363 )GG251 - 363187 - 299
2929chain 'G' and (resid 364 through 573 )GG364 - 573300 - 509
3030chain 'H' and (resid 54 through 141 )HH54 - 1411 - 88
3131chain 'H' and (resid 142 through 265 )HH142 - 26589 - 210
3232chain 'H' and (resid 266 through 430 )HH266 - 430211 - 375
3333chain 'H' and (resid 431 through 574 )HH431 - 574376 - 519

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