PDB-8eo8: Cross-reactive 3180 TCR recognition of HLA-B*35:01-NP8 epitope fr...

Basic information

• Entry: Database: PDB / ID: 8eo8
• Title: Cross-reactive 3180 TCR recognition of HLA-B*35:01-NP8 epitope from 2005 H1N1 influenza strain

Components

• 3180 alpha chain
• 3180 beta chain
• Beta-2-microglobulinBeta-2 microglobulin
• MHC class I antigen
• Nucleoprotein NP8 epitope

• Keywords: IMMUNE SYSTEM / HLA B*3501 / NP418 EPITOPE / T CELL IMMUNITY / GLYCOPROTEIN / HOST-VIRUS INTERACTION / IMMUNE RESPONSE

Function / homology

Function:

positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / negative regulation of receptor binding / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / cellular response to iron(III) ion / negative regulation of forebrain neuron differentiation / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / response to molecule of bacterial origin / regulation of erythrocyte differentiation / regulation of iron ion transport / MHC class I peptide loading complex / HFE-transferrin receptor complex / T cell mediated cytotoxicity / cellular response to iron ion / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / MHC class I protein complex / multicellular organismal-level iron ion homeostasis / positive regulation of T cell mediated cytotoxicity / peptide antigen assembly with MHC class II protein complex / negative regulation of neurogenesis / MHC class II protein complex / positive regulation of receptor-mediated endocytosis / cellular response to nicotine / recycling endosome membrane / specific granule lumen / phagocytic vesicle membrane / peptide antigen binding / positive regulation of cellular senescence / antigen processing and presentation of exogenous peptide antigen via MHC class II / negative regulation of epithelial cell proliferation / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / positive regulation of immune response / Interferon gamma signaling / Modulation by Mtb of host immune system / positive regulation of T cell activation / sensory perception of smell / negative regulation of neuron projection development / tertiary granule lumen / DAP12 signaling / positive regulation of protein binding / MHC class II protein complex binding / T cell differentiation in thymus / late endosome membrane / ER-Phagosome pathway / iron ion transport / protein refolding / early endosome membrane / protein homotetramerization / intracellular iron ion homeostasis / amyloid fibril formation / learning or memory / Amyloid fiber formation / lysosomal membrane / external side of plasma membrane / endoplasmic reticulum lumen / Golgi membrane / focal adhesion / Neutrophil degranulation / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / Golgi apparatus / endoplasmic reticulum / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / membrane / identical protein binding / plasma membrane / cytosol

Domain/homology:

MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold

Component:

MHC class I antigen / Beta-2-microglobulin

• Biological species: Homo sapiens (human); Influenza A virus
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.30000092477 Å
• Authors: Littler, D.R. / Rossjohn, J.

Funding support

Australia, 1items

Organization	Grant number	Country
Australian Research Council (ARC)		Australia

• Citation: Journal: To Be Published; Title: Molecular determinants of cross-strain influenza A virus recognition by T-cell receptors; Authors: Quinones-Parra, S.M. / Littler, D.R. / Rossjohn, J. / Kedzierska, K.

History

Deposition	Oct 2, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 27, 2024	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: MHC class I antigen

B: Beta-2-microglobulin

C: Nucleoprotein NP8 epitope

D: 3180 alpha chain

E: 3180 beta chain

F: MHC class I antigen

G: Beta-2-microglobulin

H: Nucleoprotein NP8 epitope

I: 3180 alpha chain

J: 3180 beta chain

K: MHC class I antigen

L: Beta-2-microglobulin

M: Nucleoprotein NP8 epitope

N: 3180 alpha chain

O: 3180 beta chain

P: MHC class I antigen

Q: Beta-2-microglobulin

R: Nucleoprotein NP8 epitope

S: 3180 alpha chain

T: 3180 beta chain

Summary:

• 381 kDa, 20 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	380,715	20
Polymers	380,715	20
Non-polymers	0	0
Water	31,887	1770

1

A: MHC class I antigen

B: Beta-2-microglobulin

C: Nucleoprotein NP8 epitope

D: 3180 alpha chain

E: 3180 beta chain

Summary:

• defined by author
• Evidence: gel filtration
• 95.2 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	95,179	5
Polymers	95,179	5
Non-polymers	0	0
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

2

F: MHC class I antigen

G: Beta-2-microglobulin

H: Nucleoprotein NP8 epitope

I: 3180 alpha chain

J: 3180 beta chain

Summary:

• defined by author
• 95.2 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	95,179	5
Polymers	95,179	5
Non-polymers	0	0
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

3

K: MHC class I antigen

L: Beta-2-microglobulin

M: Nucleoprotein NP8 epitope

N: 3180 alpha chain

O: 3180 beta chain

Summary:

• defined by author
• 95.2 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	95,179	5
Polymers	95,179	5
Non-polymers	0	0
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

4

P: MHC class I antigen

Q: Beta-2-microglobulin

R: Nucleoprotein NP8 epitope

S: 3180 alpha chain

T: 3180 beta chain

Summary:

• defined by author
• 95.2 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	95,179	5
Polymers	95,179	5
Non-polymers	0	0
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Unit cell

Length a, b, c (Å)	168.088, 79.468, 172.173
Angle α, β, γ (deg.)	90.000, 95.530, 90.000
Int Tables number	4
Space group name H-M	P1211
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

Components

Protein , 4 types, 16 molecules A F K P B G L Q D I N S E J O T

#1: Protein

A F K P
MHC class I antigen

Details:

Mass: 31940.246 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-B / Plasmid: PET30 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: F4NBT2

#2: Protein

B G L Q
Beta-2-microglobulin / Beta-2 microglobulin

Details:

Mass: 11879.356 Da / Num. of mol.: 4 / Fragment: UNP residues 21-119
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Plasmid: PET30 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P61769

#4: Protein

D I N S
3180 alpha chain

Details:

Mass: 22731.090 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRAV13-1 / Plasmid: PET30 / Production host: Escherichia coli BL21(DE3) (bacteria)

#5: Protein

E J O T
3180 beta chain

Details:

Mass: 27591.828 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRBV20-1 / Plasmid: PET30 / Production host: Escherichia coli BL21(DE3) (bacteria)

Protein/peptide / Non-polymers , 2 types, 1774 molecules C H M R

#3: Protein/peptide

C H M R
Nucleoprotein NP8 epitope

Details:

Mass: 1036.265 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Influenza A virus

#6: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 1770 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION / Number of used crystals: 1

Sample preparation

• Crystal: Density Matthews: 3.01 ų/Da / Density % sol: 59.09 %
• Crystal grow: Temperature: 297 K / Method: vapor diffusion, hanging drop / Details: PEG, ACETATE

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.95365 Å
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 24, 2017
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.95365 Å / Relative weight: 1
• Reflection: Resolution: 2.3→49 Å / Num. obs: 201262 / % possible obs: 100 % / Redundancy: 2 % / B_iso Wilson estimate: 33.6600188899 Ų / CC_1/2: 0.998 / R_rim(I) all: 0.057 / Net I/σ(I): 13.1
• Reflection shell: Resolution: 2.3→2.38 Å / Mean I/σ(I) obs: 2.9 / Num. unique obs: 20019 / CC_1/2: 0.817 / R_rim(I) all: 0.396 / % possible all: 100

Processing

Software

Name	Version	Classification
BUSTER		refinement
PHENIX	1.10.1_2155	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 3LKS

3lks

Resolution: 2.30000092477→48.9468431936 Å / SU ML: 0.238391782281 / Cross valid method: FREE R-VALUE / σ(F): 1.96797016213 / Phase error: 22.1938559884
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.21858751782	10121	5.03096821657 %
Rwork	0.180808352844	191053	-
obs	0.182718374785	201174	99.934428184 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 49.1252454965 Ų

Refinement step

Cycle: LAST / Resolution: 2.30000092477→48.9468431936 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26464	0	0	1770	28234

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0136347943752	27232
X-RAY DIFFRACTION	f_angle_d	1.66173236675	37022
X-RAY DIFFRACTION	f_chiral_restr	0.114994354787	3936
X-RAY DIFFRACTION	f_plane_restr	0.00897059562727	4856
X-RAY DIFFRACTION	f_dihedral_angle_d	19.5843815941	10086

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.301-2.3261	0.263544505655	326	0.23434116743	6375	X-RAY DIFFRACTION	99.8212423656
2.3261-2.3535	0.273745620991	354	0.229578293726	6302	X-RAY DIFFRACTION	99.9849782184
2.3535-2.3822	0.275313320065	349	0.221378923106	6313	X-RAY DIFFRACTION	100
2.3822-2.4124	0.237287746209	335	0.214789258828	6358	X-RAY DIFFRACTION	100
2.4124-2.4441	0.28398976624	298	0.216817756746	6316	X-RAY DIFFRACTION	99.984882842
2.4441-2.4776	0.270807749381	350	0.207716483703	6346	X-RAY DIFFRACTION	99.9552171966
2.4776-2.513	0.234683090214	334	0.204913425037	6319	X-RAY DIFFRACTION	100
2.513-2.5505	0.273144706092	325	0.20560617216	6375	X-RAY DIFFRACTION	100
2.5505-2.5903	0.248767143082	330	0.207655045311	6298	X-RAY DIFFRACTION	100
2.5903-2.6328	0.272410005898	324	0.201830167732	6384	X-RAY DIFFRACTION	100
2.6328-2.6782	0.23481131516	351	0.193099260551	6286	X-RAY DIFFRACTION	99.9849352215
2.6782-2.7269	0.264509674383	338	0.199285792943	6388	X-RAY DIFFRACTION	99.9851345325
2.7269-2.7793	0.257834287707	331	0.196218666523	6323	X-RAY DIFFRACTION	99.984973704
2.7793-2.8361	0.245405829807	341	0.187515723573	6377	X-RAY DIFFRACTION	99.9851168329
2.8361-2.8977	0.247475982777	339	0.185426452987	6315	X-RAY DIFFRACTION	99.984973704
2.8977-2.9651	0.224693316857	337	0.186954265201	6361	X-RAY DIFFRACTION	99.9850723989
2.9651-3.0393	0.224002762561	330	0.187451244917	6389	X-RAY DIFFRACTION	99.9851190476
3.0393-3.1214	0.228454846074	315	0.187807223008	6315	X-RAY DIFFRACTION	100
3.1214-3.2133	0.22078217798	307	0.182711633398	6411	X-RAY DIFFRACTION	100
3.2133-3.3169	0.229259640618	365	0.178383340671	6377	X-RAY DIFFRACTION	100
3.3169-3.4355	0.219340418779	337	0.176936417658	6345	X-RAY DIFFRACTION	99.9850366602
3.4355-3.573	0.199535097372	342	0.171434067055	6367	X-RAY DIFFRACTION	99.9701981821
3.573-3.7355	0.211212368534	321	0.172846643155	6373	X-RAY DIFFRACTION	99.9850634802
3.7355-3.9324	0.190095951313	327	0.162714366018	6402	X-RAY DIFFRACTION	99.970286733
3.9324-4.1787	0.193715573703	409	0.154609302467	6344	X-RAY DIFFRACTION	99.970392302
4.1787-4.5011	0.168423240652	352	0.146142007312	6373	X-RAY DIFFRACTION	99.9851323223
4.5011-4.9537	0.1806562	326	0.147790677437	6446	X-RAY DIFFRACTION	100
4.9537-5.6695	0.197696395835	314	0.165847486805	6457	X-RAY DIFFRACTION	99.8525291255
5.6695-7.1395	0.220915755383	384	0.202086873314	6439	X-RAY DIFFRACTION	99.9121394055
7.1395-48.9	0.215367513759	330	0.195414718465	6579	X-RAY DIFFRACTION	98.8412017167

Refinement TLS params.

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

ID	L11 (°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)
1	2.44871264653	0.389795808472	-0.0372257891565	4.36886875328	1.24985730795	1.06803661183	-0.035685493707	0.125291079556	0.0167881874432	-0.301011960586	0.0689718059875	0.43941168923	-0.0919127150172	0.0663564265481	-0.00472728269592	0.196835393362	0.0102811142461	-0.0373602887668	0.146857805029	0.0498117840382	0.333066934388	466.317840096	10.1911036221	216.110344875
2	3.1450542261	0.941530607949	0.424327733681	4.9758993555	1.65654604054	3.02070918938	-0.100197908446	0.155294944799	0.436519153389	-0.613059007147	0.199522109593	0.443509886817	-0.761608608053	-0.0378411738649	-0.131016606203	0.43057457495	-0.0228006024303	0.0110700497127	0.20865944845	0.0688345728274	0.400256753043	469.63596459	21.4337358049	213.453847334
3	1.02733609191	0.772322959569	-0.682726404999	8.32328589405	0.337271068403	1.20858802159	0.0594813219665	0.0327233241783	0.0348260276076	-0.216299913838	-0.119552562732	0.131578706885	-0.0327093173698	0.104574460516	0.0317071318462	0.177299562099	0.0142413058703	-0.0277426838474	0.197404136045	0.0366908201657	0.228179876141	475.480698087	6.30108745486	211.370648147
4	1.60548298831	0.860983759926	0.975729731733	3.35167229825	-0.050848269368	2.76824294121	-0.0474040833894	-0.0857593401554	-0.0261272533691	0.411612140866	-0.0138383937079	0.320155334296	-0.0549333762436	-0.0321505292591	0.055746814183	0.206064568658	0.0306626224375	0.0660363299239	0.189862420858	0.044672163062	0.306980755254	469.933073096	-0.48596507565	224.446005206
5	1.99619062409	0.518550681709	0.143797392214	2.08068686428	0.989713228332	1.25903982571	-0.0500222755994	-0.264528737747	0.186803555179	0.192154466714	0.111859104151	0.0425908745494	-0.148747171209	0.100372886221	-0.079818262869	0.228818180955	-0.0227082466585	0.0262946094758	0.20285173175	0.0455127737075	0.153928880459	475.032174497	10.0417358751	227.539999611
6	4.64320994968	0.537287118806	-0.265074035328	1.77153850496	0.119616646953	1.68014530779	0.142286679968	-1.21521471129	-0.23044660961	0.535395633952	0.0446257309179	0.578252838725	0.0619176877405	-0.421050623442	-0.156661116945	0.491250079352	0.0167808972399	0.15712584785	0.741042541728	0.153611821587	0.717616651649	441.334756532	14.5779568259	238.134867695
7	2.53174460189	-2.68097271353	-1.61144113513	3.15012401828	2.39051052598	2.59631877195	-0.113362302276	0.0951209896218	0.0336768220294	0.0769426215706	0.0196297846021	0.215684779843	0.268585824875	-0.0749838400851	0.043099002855	0.270162439066	-0.031036439347	0.0148507560798	0.256525281756	-0.0124126372508	0.587782528359	447.642484569	5.9720450166	219.650236287
8	8.15718274098	-0.464151132955	4.86340951108	0.940380930855	-1.43174803296	4.38975377174	0.00129306480439	-0.406804923881	0.620885456839	0.302378924856	0.131455497097	-0.167855204659	-0.63755583215	-0.281970279869	-0.0970423114636	0.398316078652	0.0898140927528	-0.0541892417268	0.369143244988	0.0225926379638	0.867483006531	440.321864783	28.2988012641	222.706026268
9	0.944234358466	-1.70595411911	-0.758273447713	2.95739799524	1.21669645981	0.485792007146	-0.108808681797	-0.0503822334963	0.235030515517	-0.145792935457	-0.000625260380988	0.44735497522	-0.207954883767	-0.162510794968	0.14144986479	0.261090663109	0.0390685124086	-0.0278062276313	0.31387153689	0.0226823182266	0.674597017568	449.956412923	11.7899808829	216.492158112
10	8.58337947512	-2.04792962246	0.411821343538	3.21004861802	-1.26449206637	3.26184080481	0.162216819021	1.14050630879	-0.217493859962	-0.586969305009	-0.312901812922	-0.256992177495	-0.108085854198	0.316666819675	0.163592521613	0.356178481821	0.0364635247737	-0.0427992996083	0.481771496983	0.00629996358706	0.590641437565	444.15851932	17.5001134244	207.614586127
11	4.98089634053	-2.58172050331	0.401219281622	9.55402211125	-1.42720302191	0.849769718442	-0.313424328956	-0.168605077555	0.282572670506	0.650544099936	0.500933372313	0.142179059975	-0.206440290304	-0.0486097602271	-0.15080880835	0.285231162297	0.0120633982139	0.0548513732323	0.2367188007	-0.0353104860287	0.508758465759	459.027722446	6.54817895297	220.519159598
12	4.50174870679	-5.90897500067	-1.98060673552	7.7440256299	2.55342756215	1.6047592289	0.0549660616767	1.03616140693	0.123787633566	-0.171421868028	-0.386121135678	0.183286016528	-0.42341450689	-0.23121832453	0.255594872329	0.373048820709	0.025098313135	0.0245272870396	0.355669635109	0.0978650923626	0.688418975064	447.593807983	20.6313708925	214.522470942
13	2.94522875148	-1.4115749369	-2.91665813707	3.71998577949	-1.92883302063	6.5559184289	0.0517128459367	0.786820087322	-0.377907874498	-0.194834568605	-0.499461387615	0.408570956921	0.399705017305	-0.439233311812	0.302708423433	0.341294224262	0.0793084666529	0.00783414305573	0.412538139727	0.0125571942052	0.7429656417	431.18371208	23.6192990659	215.570428293
14	2.4289303543	-3.90851302151	-0.855475826343	7.28565807305	0.331963360158	1.53901550925	-0.0376238213605	0.350832435319	-0.105207952272	-0.287778850995	-0.525501953225	0.634370930271	-0.115893506033	-0.48928561968	0.459346012611	0.252376707385	0.0273787558806	-0.111993473423	0.402844936072	-0.0410777073191	0.836593026473	443.164930209	5.70732051269	210.685510579
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20	4.08204531512	0.0149118419145	0.79785486881	3.44069302526	-0.664634220703	4.50048825719	0.507925621636	0.314036525429	-0.268710779037	-0.0266493069032	0.126020331261	0.230397616269	0.156156695574	0.144669582556	-0.620662260162	0.321892280726	-0.0177314143246	-0.0896968251683	0.461654730432	-0.0609626641908	0.729880063082	533.848537531	-9.14934543388	220.206300053
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25	1.40200538016	-0.133602882958	-0.0620119030478	3.4397006977	-0.880756790808	0.939153208578	-0.0902785603425	0.178385231127	-0.0959154694568	-0.134484753416	0.0639682571888	0.0501883984105	0.028542167136	-0.131466256784	0.0132203077603	0.175065948651	-0.0249092309945	0.00213276429847	0.191590629875	-0.0272740059048	0.126731278242	578.273969327	-37.2249920207	201.309022321
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28	8.73933695334	0.264357358004	5.1415808207	1.88644351953	1.78552748523	4.42278004872	-0.210246468582	0.581932813523	0.506128244228	-0.439320192196	0.0814089508837	-0.0966764759065	-0.577264463771	0.104196812437	0.00303762644267	0.366984284512	-0.0760962984424	-0.0873369481861	0.34776152714	0.0609679708773	0.609511563404	614.534471776	-11.3093757917	204.308113061
29	2.40198506488	1.93735269382	-0.475671529949	1.8273212086	-0.6258288825	0.626109913675	0.0188903442247	-0.175557689532	0.262103673792	0.220442465025	-0.119394304755	-0.00175384531144	-0.196883725217	0.130985810144	0.0921456991579	0.230558895454	-0.0376675774787	-0.0402077067474	0.253519572603	0.0323963234594	0.412398369239	607.266955866	-23.713801941	208.441419946
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37	7.16520798444	2.23464689673	1.60455002097	4.10114733769	1.65978523236	3.1744979553	-0.0714692171464	0.0723379810339	0.947993321929	-0.318138084054	0.00403729323713	0.58128481443	-0.292446436533	-0.618458479898	0.147361954336	0.345929345058	0.073535528005	-0.041691603942	0.50877779778	0.086324093785	0.618485280466	545.957222287	-30.5099783598	203.746104241
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39	6.44204324011	1.65497618869	-1.22718630869	1.98102511099	-0.810739985388	2.94251746581	-0.21195328943	1.19947923013	0.128114620004	-0.307462154735	0.237786868634	0.226190042389	0.0549381573033	-0.214747727523	-0.0128110074685	0.276380987881	-0.0303596745107	-0.0429963228344	0.483306662834	0.0332546168229	0.270318482897	556.229931931	-32.9421349858	195.810328217
40	6.34216187113	1.969145212	1.49703620775	2.35917948474	0.6823042666	3.35458353284	0.101962325406	-0.0980130142047	0.206124267322	0.0990860081258	-0.0959173661689	0.350780650031	0.158334339693	-0.462175324799	0.00402266713001	0.225552041779	0.0255829303491	-0.00942847706733	0.262253781284	0.0351985163403	0.252669269735	552.597882748	-34.8835108682	207.389649
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42	3.05332192425	-1.81498909577	1.86861144266	5.06919925463	-3.50826963644	8.11767610063	0.0879293038242	-0.608789309717	-0.705430162791	0.322603958242	-0.0365315915602	-0.0633173676875	0.669685823559	-0.897315879517	-0.0660132970214	0.392331652984	-0.0994125530339	-0.135687188272	0.610972357754	0.050485371153	0.736381759167	520.227519553	-59.3964408649	214.80355295
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51	2.93908808459	0.123774895153	1.91048427611	3.4602129404	1.75552014858	5.58031999123	0.171417775991	0.0398200520342	-0.00354678556902	0.191152519764	-0.0319713582385	0.239827313383	0.128867979112	-0.352954436222	-0.0529078265586	0.182492760355	0.00277888950178	0.0248680039002	0.231460310271	0.0557656833677	0.219319868261	557.546366494	15.9665587092	226.876611174
52	0.879774250868	0.867218595153	-0.485481032437	7.46080348216	0.619122233965	1.54931900486	-0.130077863589	0.179623140925	-0.0533647811034	-0.542188966309	0.198660387211	0.090811995001	0.0187396789776	-0.225541363103	-0.0406323572304	0.183710579688	-0.00606296037164	-0.0159890858028	0.241473104349	0.0105257122629	0.205966706192	561.37831429	12.967096913	218.745784502
53	1.73410574328	-0.450598987046	-2.36369679339	0.970648939012	-0.167193723607	4.15110287568	0.249128549991	-0.188275168184	-0.685202491648	0.154040683629	-0.113816766225	0.234608284064	1.38560248536	-0.384304395615	0.0446874894098	0.511686910734	-0.238121406884	-0.0508165999199	0.318642029705	0.118461400431	0.386187816786	557.808906803	-12.2970019395	231.953528624
54	1.25838594916	-0.337079225322	-0.590753500679	0.635427712676	0.126076704786	2.46359685802	0.0373058223023	-1.06926336132	-0.386537303039	0.356104930767	0.268006024308	0.549264578631	0.426610226133	-1.60399129462	-0.0604438372188	0.476193506666	-0.0962259872936	0.145751834455	1.29974609065	0.257995396688	0.502431843307	550.435846539	-4.56651397251	256.865364992
55	2.60875176941	0.555868764156	-0.0262372037572	3.51361990163	-4.14676662051	5.05918080752	-0.187715042065	-0.210251760143	0.253956003881	-0.154424012382	0.15119023876	-0.200655810036	-0.347255640959	-0.304525263678	0.0187599123069	0.451771339894	0.0854011140419	0.054432891517	0.406970093275	0.02073486071	0.243695383905	565.178026827	10.3345581665	251.702118306
56	2.44667964754	-1.13152459205	3.46552662916	0.884188498851	-0.787582074542	6.79570197856	0.0514736060032	-0.530100849382	-0.897755525864	0.656715251634	0.161334299722	0.664914725614	0.746356873903	-0.0618265677754	-0.10259372445	0.653315185775	-0.0494298934704	0.0148243889537	0.46574027267	0.129942854787	0.428827163957	565.963907198	-12.9790012813	261.85511648
57	0.382107134966	0.760885740137	-0.500706622235	1.43498954529	-0.843371352871	1.60657927335	0.0111098037578	-0.0653223960312	0.0482453542919	-0.107935409936	-0.00252675109437	-0.175843283258	0.364743583287	-0.0801918014589	-0.0657135207066	0.388580159849	0.000550121572964	0.0322155523131	0.292985407452	0.036317018291	0.208455299227	567.839736014	-0.542548752194	253.577042384
58	1.71057414566	-3.25054902976	2.57478807848	9.13842402986	-7.24727418826	5.66978814343	-0.297294815855	-0.202646807126	0.0822461054224	0.415836561693	-0.220365947981	-0.536959950889	-0.461910541283	0.52930660095	0.462839154365	0.374764727632	0.0466972875434	0.0133506138149	0.413169821007	0.0177353422648	0.192931762357	574.606744391	7.7277948585	252.269442492
59	3.91448523786	-0.283518559005	2.44107562872	1.30090394683	0.303906489645	2.02737830354	0.123224101117	0.193120654266	-0.136583758373	-0.111479375754	0.309958078135	-0.411855354126	0.00328259632279	1.17619701455	-0.362302830322	0.507873535998	0.0931244238252	0.0501577171975	0.498360840695	0.0516675087362	0.331266135579	579.783439607	-1.34811780209	256.791767129
60	1.08557938461	-1.11757484074	1.43882124929	5.53240811201	-5.37011072638	7.10751159182	0.0477500162947	-0.36474657041	-0.297642792855	0.0590842917274	0.290743290867	0.447380655662	0.300978850517	-0.0951573296169	-0.339777256183	0.32044329647	-0.00515942989354	0.0186014451091	0.275915752658	0.0126816933885	0.216653411187	567.781344957	2.3493318141	246.596923957
61	1.99718740637	1.71303973952	1.76840620478	2.02448930676	1.14617485223	2.01638537343	-0.0992727819367	-0.644822619352	-0.198009119578	0.762528770027	0.246038650413	-0.0040785781688	0.718956415858	0.0711521264549	-0.119595492308	0.63518204524	-0.0158046077342	0.00227159824229	0.566722610099	0.0400191440345	0.318601640593	572.603224748	-6.61730575134	270.699101981
62	1.29369166454	-1.42426657268	1.13955496316	5.48221419288	-4.70842605735	4.04873873212	-0.132817180516	-0.0462561591106	-0.0361843103169	0.421985071093	0.131357210418	0.0313632887239	-0.47904740254	0.20034152988	0.0140025853184	0.609932272303	-0.00966519674881	0.0154147521392	0.445187344975	-0.0323269897446	0.225505908773	573.367629234	11.3820314148	257.45492525
63	4.55571121761	3.57465817494	-1.51759597808	8.99869772125	-2.38042448982	3.32550313564	0.0309901782428	-0.851996441277	0.135966303018	1.07291670491	0.0904679275074	0.550523440609	-0.226876749094	-0.60467127674	-0.0677188732208	0.607705027874	0.0324792941906	0.0863141493284	0.65426163222	0.0257750089911	0.276095877448	565.672706476	1.32693525246	264.40789478
64	0.633227388195	0.223784751519	-0.154549271035	0.771103186097	-0.885487143213	1.15203135458	-0.110173736745	0.0293624919413	-0.0873732522237	0.0344292700281	0.15986291378	-0.0813927908244	0.0620362324379	-0.263139610888	-0.0422384796082	0.226258560662	-0.00800346558744	-0.0244901107783	0.215491607612	-0.0198709112947	0.212357617238	568.440854166	6.50571084724	221.68476603
65	1.98649086914	0.506947716374	0.639793287127	1.61612740372	0.199920680189	4.29377500287	0.020544017003	0.247213977827	-0.036631260314	-0.324731382784	0.0180035799262	0.219322327378	0.325732321642	-0.412174758405	-0.0462883298283	0.269532833834	-0.0250822438161	-0.0311862015171	0.259440091557	-0.00540201401983	0.231933340919	564.489715849	1.93337675792	198.770227835
66	1.01615446235	-1.96821681447	2.08142327546	3.90857437661	-4.12348365396	4.30676337924	-0.0694189198087	0.109058519478	0.146439149523	-0.273828610962	0.235342366108	0.421956926258	0.0457567081402	-0.628265577994	-0.190973087094	0.591871171813	-0.0721172458644	-0.134263439724	0.616618721143	0.0925383944829	0.401593315207	561.326131228	8.89085904537	175.361392715
67	5.38767801517	-0.0494828020944	-0.069133426744	3.49609648026	0.246354164726	3.97146106375	-0.0303410761207	0.0518204340837	-0.362225611583	-0.288006384355	0.0688344372837	-0.0465814385833	0.264216596193	0.0323477668884	-0.0299104437507	0.618585361267	-0.0278120533436	-0.0819111730566	0.300050947985	-0.000251045387196	0.23944080189	572.764600802	16.1306828566	167.613308221
68	0.360155557255	0.453959698447	-0.272339513741	3.99335626226	-2.03785008287	2.03150529195	-0.109472831979	-0.196536978926	-0.330567204226	-0.717404421257	0.0568046816134	-0.885358797516	0.581638469428	0.528012841278	0.0124509099925	0.852801531872	0.0368735657024	-0.0908498791283	0.753927522409	0.0220575819648	0.601883380029	580.484427124	7.77230225112	160.125122979
69	1.90551627429	0.78115654128	-0.6088173864	1.65871925909	-0.612397796459	2.14247728719	-0.0710128038161	0.113917717252	-0.126396079941	-0.118312923355	0.0221690866078	-0.232734160812	0.180411966976	0.224494058775	0.0486340530614	0.206226727436	0.0229345188697	0.016542858583	0.200673946164	-0.0212864845408	0.262107221082	586.000834954	11.4228127459	202.145507045
70	2.87818705011	0.0012265308107	1.33169289559	1.45819069185	0.268461533162	3.4080365628	-0.238387052774	0.0635385707441	0.288108803352	-0.201729579668	0.106786890278	-0.0563872150195	-0.354681962854	0.152952012517	0.118199604374	0.54780667991	-0.0377852047235	-0.0771346973028	0.27930459374	-0.00523953359568	0.26824380687	579.896916928	25.512178188	175.344081844
71	1.58023938364	-0.107951022285	0.107404062609	1.826307955	-0.120945918838	1.13011168746	0.0173866381512	0.138524314912	-0.092723225035	-0.10415888698	0.0246754470067	0.0615568114038	0.0921412608468	0.0478527103108	-0.0468309259362	0.193717451251	0.00823700268189	0.00335397962927	0.242202521702	-0.00248970461153	0.180402812928	489.049372366	-33.0185884254	199.708410681
72	1.55167884553	-0.697471750974	-0.846051497236	1.1886588727	-0.312519583244	3.66193719594	0.143934184482	0.507993969206	0.0716559492906	-0.392986443997	-0.175300907515	-0.421486304543	0.059714613778	0.801693455191	0.0354973323143	0.419778568782	0.0568947019769	0.107900229575	0.76348319242	-0.0602229173737	0.487480398757	508.87790619	-44.7979511834	176.736203406
73	1.89582736847	0.727332028364	0.0885595202424	3.52454261439	-0.275242316801	1.97723803761	0.318810967353	0.177401230446	-0.0324064644567	-0.0774676601448	-0.511148171492	-0.344394786058	-0.0287430465829	-0.227324321962	0.107998563896	0.3249539346	0.0489173106014	-0.000461497590654	0.613687457756	-0.0112783091172	0.257991257116	494.114247682	-40.1679862701	172.519026751
74	0.0853584825969	-0.299501202978	-0.607448677322	1.85342849406	2.32057114321	3.38891699506	0.108444673696	0.387125878513	-0.213462800364	-0.357387879917	-0.251150605799	0.217400069067	-0.083933644087	-0.530196925406	0.152629936566	0.451513725578	0.0658569090311	-0.0237489333333	0.688088327224	-0.0936289605152	0.335653996533	485.184509692	-38.4158171075	173.308558123
75	0.148547260849	-0.739019773787	-0.198509946162	3.09524976208	3.23922363986	6.04550670828	0.136419648907	0.431515131784	-0.226501271977	-0.0972910689374	-0.098996161728	0.17249973974	0.429852490869	-0.313632881423	-0.131796112563	0.33087291012	0.0312413953401	0.0161830145272	0.501689137834	-0.0891616656113	0.303881627923	490.09402116	-40.0293372683	176.383840688
76	1.30862934689	-0.00741838685175	-0.783952388823	3.21513082246	1.25347164439	2.23250359914	0.396478339868	0.970065267353	-0.122556811536	-1.14832612339	-0.269130983862	-0.0756369312934	-0.72342215974	-0.490466254666	-0.174812814554	0.642057098604	0.153915546036	0.0435715207443	0.820888986359	-0.0620319183632	0.326664046472	489.952223597	-33.509899202	167.616862764
77	1.02836218149	0.187726392284	-0.252305358608	0.105498510158	0.30309974335	1.69721890412	-0.120590481364	0.162667452448	0.0595041398455	0.208920256523	0.0473801502802	-0.0326695819479	-0.0970023221234	0.108203951159	0.0317037063764	0.192188857402	-0.00219986446173	-0.0383803647219	0.234032476854	0.0180483826913	0.20393224921	486.998848218	-33.4077845156	206.490586855
78	1.94549473858	-0.444217852009	0.273325751973	1.65124609916	0.0742516652584	4.22175616232	-0.0898378553441	-0.269090660652	-0.0573669166762	0.423553007175	0.111141577405	-0.174578344739	0.305539606698	0.360113938077	-0.0214723100026	0.28873259376	0.0446296273232	-0.0332140158068	0.240591362676	0.0410797284949	0.205371232348	489.247509064	-37.6979619601	229.818952756
79	0.0399200667286	0.111541282537	0.0886641404232	3.27845410084	3.37641414519	3.50829219916	-0.138678446383	-0.295026673321	0.352296534192	0.51847176839	0.37832669417	-0.522013316548	-0.306647609613	0.251688681525	-0.193561629464	0.887217364212	0.102434058699	-0.0849830408914	0.597968338182	-0.107084997047	0.340729635569	490.425888096	-30.6359306841	253.434523702
80	4.18905282772	0.215010948758	0.725007698514	2.34102606778	0.483881682308	4.00046115011	-0.228134925095	-0.11851165682	-0.234089171799	0.563385443995	0.137289948391	0.0755949893472	0.290262342083	-0.0105433287733	0.0757299671163	1.11096758864	0.0544482319266	0.0212805354408	0.366658365031	-0.00552843090651	0.270407849228	478.232639881	-23.6074943187	260.331032742
81	0.276754897823	-0.353968362672	0.0651369471837	0.892305279805	0.0399535390241	0.544583760931	-0.123320686804	-0.140729452226	-0.296625468626	0.745305562875	-0.0924071402378	0.698572058494	0.368145129206	-0.520994557772	0.0703673707958	1.42940492063	0.0444143904218	0.0583154526143	0.822053365567	-0.128357433758	0.625388166182	469.861165328	-32.0459981904	267.050409158
82	2.14542032857	-0.563363245248	-0.780345226189	1.27715685576	0.637902501882	2.30036454959	-0.138123613088	-0.0697042544376	-0.113221638529	0.188701891418	0.0110306457479	0.361733947179	0.174510317518	-0.271544154837	0.136276021744	0.24306298403	-0.0233179116451	0.0458896049656	0.214440631431	0.0185539361951	0.318670882691	468.014952038	-28.3848747276	224.637840779
83	2.39831909728	0.354286495488	1.4292556732	1.86633095907	0.236994154566	3.3997017698	-0.178366848311	-0.0697568341571	0.309057165088	0.42048144128	-0.0281565617797	0.193956053792	-0.290399530202	-0.116949788522	0.201483612608	0.781896084822	0.0615534735175	0.0304953014211	0.301690859749	-0.0299863241851	0.326670925882	471.317960166	-14.4149426392	252.003741947

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 37 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 38 through 56 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 57 through 84 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 85 through 137 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 138 through 185 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 186 through 276 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 1 through 11 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 12 through 19 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 20 through 35 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 36 through 51 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 52 through 63 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 64 through 71 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 72 through 77 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 78 through 90 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 91 through 99 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 1 through 9 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid -1 through 120 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 121 through 134 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 135 through 153 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 154 through 218 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 2 through 136 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 137 through 257 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 2 through 84 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 85 through 118 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 119 through 174 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 175 through 276 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 1 through 11 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 12 through 19 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 20 through 30 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 31 through 41 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 42 through 61 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 62 through 71 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 72 through 77 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 78 through 90 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 91 through 99 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 1 through 9 )
37	X-RAY DIFFRACTION	37	chain 'I' and (resid -1 through 18 )
38	X-RAY DIFFRACTION	38	chain 'I' and (resid 19 through 57 )
39	X-RAY DIFFRACTION	39	chain 'I' and (resid 58 through 91 )
40	X-RAY DIFFRACTION	40	chain 'I' and (resid 92 through 120 )
41	X-RAY DIFFRACTION	41	chain 'I' and (resid 121 through 134 )
42	X-RAY DIFFRACTION	42	chain 'I' and (resid 135 through 153 )
43	X-RAY DIFFRACTION	43	chain 'I' and (resid 154 through 193 )
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 194 through 218 )
45	X-RAY DIFFRACTION	45	chain 'J' and (resid 2 through 136 )
46	X-RAY DIFFRACTION	46	chain 'J' and (resid 137 through 257 )
47	X-RAY DIFFRACTION	47	chain 'K' and (resid 2 through 56 )
48	X-RAY DIFFRACTION	48	chain 'K' and (resid 57 through 84 )
49	X-RAY DIFFRACTION	49	chain 'K' and (resid 85 through 103 )
50	X-RAY DIFFRACTION	50	chain 'K' and (resid 104 through 118 )
51	X-RAY DIFFRACTION	51	chain 'K' and (resid 119 through 137 )
52	X-RAY DIFFRACTION	52	chain 'K' and (resid 138 through 162 )
53	X-RAY DIFFRACTION	53	chain 'K' and (resid 163 through 185 )
54	X-RAY DIFFRACTION	54	chain 'K' and (resid 186 through 276 )
55	X-RAY DIFFRACTION	55	chain 'L' and (resid 0 through 11 )
56	X-RAY DIFFRACTION	56	chain 'L' and (resid 12 through 19 )
57	X-RAY DIFFRACTION	57	chain 'L' and (resid 20 through 30 )
58	X-RAY DIFFRACTION	58	chain 'L' and (resid 31 through 41 )
59	X-RAY DIFFRACTION	59	chain 'L' and (resid 42 through 51 )
60	X-RAY DIFFRACTION	60	chain 'L' and (resid 52 through 71 )
61	X-RAY DIFFRACTION	61	chain 'L' and (resid 72 through 77 )
62	X-RAY DIFFRACTION	62	chain 'L' and (resid 78 through 90 )
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 91 through 99 )
64	X-RAY DIFFRACTION	64	chain 'M' and (resid 1 through 9 )
65	X-RAY DIFFRACTION	65	chain 'N' and (resid -1 through 120 )
66	X-RAY DIFFRACTION	66	chain 'N' and (resid 121 through 134 )
67	X-RAY DIFFRACTION	67	chain 'N' and (resid 135 through 193 )
68	X-RAY DIFFRACTION	68	chain 'N' and (resid 194 through 211 )
69	X-RAY DIFFRACTION	69	chain 'O' and (resid 2 through 136 )
70	X-RAY DIFFRACTION	70	chain 'O' and (resid 137 through 257 )
71	X-RAY DIFFRACTION	71	chain 'P' and (resid 2 through 162 )
72	X-RAY DIFFRACTION	72	chain 'P' and (resid 163 through 276 )
73	X-RAY DIFFRACTION	73	chain 'Q' and (resid 1 through 19 )
74	X-RAY DIFFRACTION	74	chain 'Q' and (resid 20 through 51 )
75	X-RAY DIFFRACTION	75	chain 'Q' and (resid 52 through 77 )
76	X-RAY DIFFRACTION	76	chain 'Q' and (resid 78 through 99 )
77	X-RAY DIFFRACTION	77	chain 'R' and (resid 1 through 9 )
78	X-RAY DIFFRACTION	78	chain 'S' and (resid -1 through 120 )
79	X-RAY DIFFRACTION	79	chain 'S' and (resid 121 through 134 )
80	X-RAY DIFFRACTION	80	chain 'S' and (resid 135 through 193 )
81	X-RAY DIFFRACTION	81	chain 'S' and (resid 194 through 211 )
82	X-RAY DIFFRACTION	82	chain 'T' and (resid 2 through 136 )
83	X-RAY DIFFRACTION	83	chain 'T' and (resid 137 through 255 )