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- PDB-8oj9: Arabidopsis thaliana Phosphoenolpyruvate carboxylase PPC1 free form -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 8oj9
TitleArabidopsis thaliana Phosphoenolpyruvate carboxylase PPC1 free form
ComponentsPhosphoenolpyruvate carboxylase 1
KeywordsPLANT PROTEIN / Phosphoenolpyruvate carboxylase / Citric acid cycle / TCA cycle / photosynthesis
Function / homology
Function and homology information


phosphoenolpyruvate carboxylase / phosphoenolpyruvate carboxylase activity / leaf development / carbon fixation / apoplast / cellular response to phosphate starvation / photosynthesis / tricarboxylic acid cycle / chloroplast / protein tetramerization ...phosphoenolpyruvate carboxylase / phosphoenolpyruvate carboxylase activity / leaf development / carbon fixation / apoplast / cellular response to phosphate starvation / photosynthesis / tricarboxylic acid cycle / chloroplast / protein tetramerization / nucleus / cytosol
Similarity search - Function
Phosphoenolpyruvate carboxylase, Lys active site / Phosphoenolpyruvate carboxylase / Phosphoenolpyruvate carboxylase, bacterial/plant-type / Phosphoenolpyruvate carboxylase, His active site / Phosphoenolpyruvate carboxylase / Phosphoenolpyruvate carboxylase active site 2. / Phosphoenolpyruvate carboxylase active site 1. / Pyruvate/Phosphoenolpyruvate kinase-like domain superfamily
Similarity search - Domain/homology
Phosphoenolpyruvate carboxylase 1
Similarity search - Component
Biological speciesArabidopsis thaliana (thale cress)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.24638283547 Å
AuthorsHaesaerts, S. / Loris, R. / Larsen, P.B.
Funding support United States, Belgium, 2items
OrganizationGrant numberCountry
United States Department of Agriculture (USDA)2021-67014-34888 United States
Research Foundation - Flanders (FWO)G011420N Belgium
CitationJournal: To Be Published
Title: Amino acid changes that deregulate PHOSPHOENOLPYRUVATE CARBOXYLASE in plants
Authors: Meyer, T.J. / Sheng, J. / Haesaerts, S. / Frausto, K. / O'Leary, S. / Loris, R. / Larsen, P.B.
History
DepositionMar 24, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 12, 2023Provider: repository / Type: Initial release
Revision 1.1Jun 19, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / 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: Phosphoenolpyruvate carboxylase 1
B: Phosphoenolpyruvate carboxylase 1
C: Phosphoenolpyruvate carboxylase 1


Theoretical massNumber of molelcules
Total (without water)334,1943
Polymers334,1943
Non-polymers00
Water00
1
A: Phosphoenolpyruvate carboxylase 1
B: Phosphoenolpyruvate carboxylase 1

A: Phosphoenolpyruvate carboxylase 1
B: Phosphoenolpyruvate carboxylase 1


Theoretical massNumber of molelcules
Total (without water)445,5934
Polymers445,5934
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation10_665-x+1,-y+1,z1
2
C: Phosphoenolpyruvate carboxylase 1

C: Phosphoenolpyruvate carboxylase 1

C: Phosphoenolpyruvate carboxylase 1

C: Phosphoenolpyruvate carboxylase 1


Theoretical massNumber of molelcules
Total (without water)445,5934
Polymers445,5934
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation8_666-y+1,-x+1,-z+11
crystal symmetry operation10_665-x+1,-y+1,z1
crystal symmetry operation15_556y,x,-z+11
Unit cell
Length a, b, c (Å)244.350, 244.350, 397.070
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number98
Space group name H-MI4122
Space group name HallI4bw2bw
Symmetry operation#1: x,y,z
#2: -y+1/2,x,z+3/4
#3: y+1/2,-x,z+3/4
#4: x+1/2,-y,-z+3/4
#5: -x+1/2,y,-z+3/4
#6: -x,-y,z
#7: y,x,-z
#8: -y,-x,-z
#9: x+1/2,y+1/2,z+1/2
#10: -y+1,x+1/2,z+5/4
#11: y+1,-x+1/2,z+5/4
#12: x+1,-y+1/2,-z+5/4
#13: -x+1,y+1/2,-z+5/4
#14: -x+1/2,-y+1/2,z+1/2
#15: y+1/2,x+1/2,-z+1/2
#16: -y+1/2,-x+1/2,-z+1/2
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31

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
11LEULEUGLUGLU(chain 'A' and (resid 6 through 320 or resid 322...AA6 - 32013 - 327
12LEULEUSERSER(chain 'A' and (resid 6 through 320 or resid 322...AA322 - 346329 - 353
13LYSLYSILEILE(chain 'A' and (resid 6 through 320 or resid 322...AA359 - 595366 - 602
14SERSERHISHIS(chain 'A' and (resid 6 through 320 or resid 322...AA598 - 635605 - 642
15GLYGLYTRPTRP(chain 'A' and (resid 6 through 320 or resid 322...AA638 - 709645 - 716
16ALAALALYSLYS(chain 'A' and (resid 6 through 320 or resid 322...AA711 - 923718 - 930
17PROPROGLYGLY(chain 'A' and (resid 6 through 320 or resid 322...AA931 - 967938 - 974
28LEULEUGLUGLU(chain 'B' and (resid 6 through 320 or resid 322...BB6 - 32013 - 327
29LEULEUSERSER(chain 'B' and (resid 6 through 320 or resid 322...BB322 - 346329 - 353
210LYSLYSILEILE(chain 'B' and (resid 6 through 320 or resid 322...BB359 - 595366 - 602
211SERSERHISHIS(chain 'B' and (resid 6 through 320 or resid 322...BB598 - 635605 - 642
212GLYGLYTRPTRP(chain 'B' and (resid 6 through 320 or resid 322...BB638 - 709645 - 716
213ALAALALYSLYS(chain 'B' and (resid 6 through 320 or resid 322...BB711 - 923718 - 930
214PROPROGLYGLY(chain 'B' and (resid 6 through 320 or resid 322...BB931 - 967938 - 974
315LEULEUGLUGLU(chain 'C' and (resid 6 through 320 or resid 322...CC6 - 32013 - 327
316LEULEUSERSER(chain 'C' and (resid 6 through 320 or resid 322...CC322 - 346329 - 353
317LYSLYSILEILE(chain 'C' and (resid 6 through 320 or resid 322...CC359 - 595366 - 602
318SERSERHISHIS(chain 'C' and (resid 6 through 320 or resid 322...CC598 - 635605 - 642
319GLYGLYTRPTRP(chain 'C' and (resid 6 through 320 or resid 322...CC638 - 709645 - 716
320ALAALALYSLYS(chain 'C' and (resid 6 through 320 or resid 322...CC711 - 923718 - 930
321PROPROGLYGLY(chain 'C' and (resid 6 through 320 or resid 322...CC931 - 967938 - 974

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Components

#1: Protein Phosphoenolpyruvate carboxylase 1 / AtPPC1 / PEPC 1 / PEPCase 1 / 107-kDa PEPC polypeptide


Mass: 111398.164 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Arabidopsis thaliana (thale cress) / Gene: PPC1, p107, At1g53310, F12M16.21 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q9MAH0, phosphoenolpyruvate carboxylase

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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: 4.43 Å3/Da / Density % sol: 72.26 %
Crystal growTemperature: 293 K / Method: vapor diffusion / pH: 6.5
Details: 0.05 M Cesium chloride, 0.1 M MES monohydrate pH 6.5, 30% v/v Jeffamine M-600

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.981 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 7, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.981 Å / Relative weight: 1
ReflectionResolution: 3.245→48.505 Å / Num. obs: 94348 / % possible obs: 99.7 % / Redundancy: 22.4 % / Biso Wilson estimate: 112.658543113 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.303 / Net I/σ(I): 9.21
Reflection shellResolution: 3.25→3.44 Å / Redundancy: 22.47 % / Rmerge(I) obs: 2.84 / Num. unique obs: 14811 / CC1/2: 0.73 / % possible all: 98.6

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.24638283547→48.5040153818 Å / SU ML: 0.58887701714 / Cross valid method: FREE R-VALUE / σ(F): 1.32666189489 / Phase error: 37.0214826818
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.264048215651 4677 5.00155061971 %
Rwork0.227732156196 88834 -
obs0.229578194941 93511 99.1569995546 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 124.14468808 Å2
Refinement stepCycle: LAST / Resolution: 3.24638283547→48.5040153818 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms22716 0 0 0 22716
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0056655049612523280
X-RAY DIFFRACTIONf_angle_d0.78189666217731523
X-RAY DIFFRACTIONf_chiral_restr0.04486422298173488
X-RAY DIFFRACTIONf_plane_restr0.005022664552234103
X-RAY DIFFRACTIONf_dihedral_angle_d13.682473226514228
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.2464-3.28330.5795687789441450.5985782350732740X-RAY DIFFRACTION93.4261658031
3.2833-3.32190.4613697364361530.4766598867432937X-RAY DIFFRACTION99.4528484068
3.3219-3.36240.4647637932031550.4412323464372922X-RAY DIFFRACTION99.4184168013
3.3624-3.40490.4471309085591550.4086683355492946X-RAY DIFFRACTION99.4866859159
3.4049-3.44970.4172523161561550.3934504330762954X-RAY DIFFRACTION99.5517130964
3.4497-3.4970.4066614233031540.3679861826492920X-RAY DIFFRACTION99.2253066495
3.497-3.54690.3814011037191550.3617896221812923X-RAY DIFFRACTION99.4186046512
3.5469-3.59980.3787541982621570.3528469441562963X-RAY DIFFRACTION99.5215311005
3.5998-3.65610.3957611098181560.3439816530182957X-RAY DIFFRACTION99.871671479
3.6561-3.7160.3722814222431560.3362806327782966X-RAY DIFFRACTION99.7762863535
3.716-3.780.3096971075091530.282804832412915X-RAY DIFFRACTION99.4489465154
3.78-3.84880.3036884070831560.2680947009072956X-RAY DIFFRACTION99.6796925048
3.8488-3.92270.2700952501771550.2449455497662948X-RAY DIFFRACTION99.6467565832
3.9227-4.00280.2289582040621540.224540201362955X-RAY DIFFRACTION99.8394348105
4.0028-4.08980.2356888479981570.2135111251832971X-RAY DIFFRACTION99.9041839668
4.0898-4.18490.2494562611331560.2093292260692967X-RAY DIFFRACTION99.7763578275
4.1849-4.28950.2468737938081560.2119627247152946X-RAY DIFFRACTION99.6786632391
4.2895-4.40540.2371873665581570.1997990485542973X-RAY DIFFRACTION99.6180776575
4.4054-4.53490.2230440462811570.1978310196383000X-RAY DIFFRACTION99.8734577665
4.5349-4.68120.2605270400081540.1852152495552946X-RAY DIFFRACTION99.7425997426
4.6812-4.84830.2167449956991560.1764369297272956X-RAY DIFFRACTION99.3614303959
4.8483-5.04220.2420945862051580.1766052737612998X-RAY DIFFRACTION99.6212121212
5.0422-5.27150.1899223053261560.178946584452980X-RAY DIFFRACTION99.7455470738
5.2715-5.5490.2097329263441580.1881802620832988X-RAY DIFFRACTION99.4310998736
5.549-5.89610.2586285928421570.2080089948982982X-RAY DIFFRACTION99.6824388695
5.8961-6.35050.2800308331321560.2104345815023014X-RAY DIFFRACTION99.7168921044
6.3505-6.98780.2675327183831590.2142833599563027X-RAY DIFFRACTION99.5003123048
6.9878-7.99510.2195423991951600.1843525207453031X-RAY DIFFRACTION99.6564647096
7.9951-10.05820.1992705611021620.1535285309563072X-RAY DIFFRACTION99.5996304281
10.0582-48.5040.2324463260981590.2060054069012981X-RAY DIFFRACTION92.5434718538
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)
14.50278829345-1.69044580814-0.945731529791.904405275291.027594323642.39328497215-0.245940046322-0.672534821979-0.159574246060.7049551659790.1956735496730.6665021832880.0544750536863-1.214451466560.1196954622471.399411465-0.03162487997580.06716347522121.307796214460.1062155752120.98332320762571.698820810496.9651196876300.719709834
23.10618487638-1.29947328891-3.02392203612-0.1135407623240.6806287292991.60356013281.18987124027-0.8231089990780.5868561019530.0707664441108-0.975288182796-0.326013861899-0.703712992411-0.18910298161-0.09613741093661.923671372940.251736959226-0.09823182323170.7914492290780.02565155043570.9533723001585.1957196354104.845871512308.112012994
31.74035921102-1.086312052370.544804831881.1802755057-1.085049458832.872728150940.0220878919389-0.3576165757170.3464842232790.286776944727-0.319559389667-0.456704987673-1.243369948990.1546600686690.2354077825461.204467405250.0253062441428-0.03899818342930.497426135244-0.06376324954480.798662585909108.94656202395.1913722003303.098456562
41.46859785134-0.57711413553-0.1442026082823.57724753654-1.938676704443.64496098769-0.1591415640920.05843902045220.07253105230060.3984972987910.29744755545-0.247653868111-1.38277267246-0.420229560585-0.1092885550150.945687288567-0.006237091771190.1702149085370.362033103604-0.1506791181220.813977595453101.573175395103.592211286282.27208876
52.671010276340.220656301377-1.07586083413.692127891942.968876345865.487969392390.1871332911410.2657338915290.6035783141220.0692193673082-0.07842878497820.519267740921-1.10016875234-1.07540178583-0.1774092963511.124309280850.397305253581-0.03107975701141.268581129850.1094163589670.79911617284970.3988285625107.407624531281.163058827
66.15650850097-0.4005569192880.7739102316775.931483517671.253974336777.300360998380.2060366444381.143743447551.686719588520.3615161586110.385572459385-0.205431173951-2.409787847950.246922395798-0.5315489512832.002661379270.3234642131680.3296268057381.41025895860.04121715399291.4865303792770.9363912956123.149319602301.600674469
72.7353431584-1.50869845802-0.4259772350215.19885573688-0.9324027855484.540624587060.453482911454-0.0591049063085-0.512918725874-0.136423705871-0.0879474697024-0.1947029295810.549318257736-0.408501346519-0.294450769351.0089461952-0.290568559895-0.2051945558580.6678890783770.03451845559250.951625824268105.2053785264.175067191326.456251864
80.570567156311-2.02704418772-1.94098635293.409348286963.228265311554.21321711738-0.172390848602-0.3694499354190.2117915998780.833273451260.06992780880380.2653131880.201961310185-0.6833468683220.1340559280051.12704229198-0.1722289056-0.007484449670061.187059435550.1679008452180.86154081264695.11084333386.1801657865330.917259759
94.817604998581.160956449031.739157996061.757152387970.04231742232622.366062081680.2185183590140.190693063836-0.1464657951290.169105328267-0.177117422706-0.00930269927901-0.684144088663-0.398697047135-0.1205315370061.515543509150.0431151750815-0.004188698252111.06470073086-0.1525543769420.72437180703593.3546585358100.314671782337.513583329
103.18758464766-1.215636296353.299682751490.812819329138-0.6294957434943.48855285119-0.609038056118-0.09571274772221.15005135669-0.1103010165540.0253194047577-0.457320094359-0.999744729090.4617087976570.3803881417082.038540692580.133115490641-0.01868144625661.407276496890.001821128880731.0455540047496.6970026218115.928059916323.014174463
113.14863305352-0.8228208996651.581486799792.131882412361.07498287781.998041603510.2734718416340.3470251130060.01066045665980.441997672298-0.391677759012-0.073760360156-0.1616131136070.1711688921150.1438826573811.628524025-0.2628350265560.0350130815670.712280136333-0.04371284738150.770053633023103.176756247101.76756035349.987170114
123.10495075736-1.15151502768-2.076189380791.402976128951.214007643654.16489415364-0.0588629159392-0.225065915365-0.2084382876041.041281366340.0788252386182-0.1143007726480.2710346686330.0812945877512-0.05355042264171.54270208745-0.40305825852-0.2311273759680.6470593613310.1072440604090.854111473438107.32957550770.4695296756351.079707144
137.950589158870.0863528305852-0.4304692308786.42550482703-0.6984904723597.965011159760.7651111920920.08438650646890.9486577855791.51379713042-0.335729801782-1.60635111773-0.004925766372521.92012162018-0.350786342271.06500924183-0.119163136696-0.3199749936891.05282562824-0.02864911941321.13954961151123.00311400471.1236734806330.747493357
142.90420761235-1.04472365717-1.000129151135.854144623041.64599953595.62425601267-0.1903915983160.1438964111150.326410680058-0.3339480821930.193153791443-0.304185405056-0.8553807973970.1091689378150.05717915274510.5548667278810.21847154426-0.001008873418260.6745720638-0.01039803037570.832294159989139.113764061180.218627306208.83493872
151.55286112677-1.344847288653.077355575661.44727135033-1.937234390075.018958386780.0606789716185-0.157903163320.1880666140740.128253932235-0.297957490266-0.0684750051632-0.136256556558-0.271846151910.2610487448620.6736113790910.1639404013660.1209486160130.863774995471-0.08638637219730.867686139936149.077708593158.171146207213.284788774
162.17982299691-2.17295091047-3.429562486531.387586483350.9797527949514.371416255360.19177084080.769896789501-0.151477306789-0.0528458530606-0.513060150440.0569769052130.313915853871-1.047576765710.2875915743690.802969153437-0.0467784026853-0.0852679918771.20561537696-0.1821743453860.91674649651149.034513849135.521810281211.882216572
171.45592683738-0.768453932084-0.9734919710990.8335467618440.1775850526930.3562723621980.1250065930810.355918380598-0.628470657259-0.0291460019235-0.1656502772950.03305028935220.245794930229-0.4920297342990.04932449861580.6860854993570.0382364948687-0.04942576268871.03218989085-0.04503545334570.881828201686140.949018436142.654322626232.306954864
183.99262148160.01313931825843.372564054183.44670433625-0.2788140253665.74927990190.369833773671-0.43464845079-0.08589873518430.141257213289-0.09033984360710.4178724390750.0520563060229-0.709882058287-0.2129529130150.5849709533040.1096062676840.1179756282590.637498518081-0.001433360370450.702135037646137.10705875173.236176984236.239912869
195.604492494490.7589064557130.327761368994.15683920365-0.01060479395776.44233823080.09748690486060.416882599902-0.48644682434-0.1173276037520.09368718073030.861250150121-0.0220486804761-1.15841269985-0.1297655024890.5953865641510.244241470412-0.04909147874590.834770166245-0.1151766264990.966589153167126.730655894174.945998885214.924379131
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 6 through 163 )
2X-RAY DIFFRACTION2chain 'A' and (resid 164 through 247 )
3X-RAY DIFFRACTION3chain 'A' and (resid 248 through 367 )
4X-RAY DIFFRACTION4chain 'A' and (resid 368 through 728 )
5X-RAY DIFFRACTION5chain 'A' and (resid 729 through 909 )
6X-RAY DIFFRACTION6chain 'A' and (resid 910 through 967 )
7X-RAY DIFFRACTION7chain 'B' and (resid 6 through 114 )
8X-RAY DIFFRACTION8chain 'B' and (resid 115 through 247 )
9X-RAY DIFFRACTION9chain 'B' and (resid 248 through 296 )
10X-RAY DIFFRACTION10chain 'B' and (resid 297 through 365 )
11X-RAY DIFFRACTION11chain 'B' and (resid 366 through 728 )
12X-RAY DIFFRACTION12chain 'B' and (resid 729 through 909 )
13X-RAY DIFFRACTION13chain 'B' and (resid 910 through 967 )
14X-RAY DIFFRACTION14chain 'C' and (resid 6 through 114 )
15X-RAY DIFFRACTION15chain 'C' and (resid 115 through 247 )
16X-RAY DIFFRACTION16chain 'C' and (resid 248 through 365 )
17X-RAY DIFFRACTION17chain 'C' and (resid 366 through 728 )
18X-RAY DIFFRACTION18chain 'C' and (resid 729 through 880 )
19X-RAY DIFFRACTION19chain 'C' and (resid 881 through 967 )

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