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

ID or keywords:

Entry

Database: PDB / ID: 8tbs

Title

Structure of human erythrocyte pyruvate kinase in complex with an allosteric activator AG-946

Components

Pyruvate kinase PKLR

Keywords

TRANSFERASE/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 / Pyruvate metabolism / monosaccharide binding / Glycolysis / response to metal ion ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.35 Å

Authors

Jin, L. / Padyana, A.

Funding support

1items

Citation

Journal: 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

Deposition	Jun 29, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 27, 2023	Provider: repository / Type: Initial release
Revision 1.1	Mar 20, 2024	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.year / _citation_author.identifier_ORCID

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8tbs.cif.gz	1.8 MB	Display	PDBx/mmCIF format
PDB format	pdb8tbs.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	8tbs.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8tbs_validation.pdf.gz	4.2 MB	Display	wwPDB validaton report
Full document	8tbs_full_validation.pdf.gz	4.3 MB	Display
Data in XML	8tbs_validation.xml.gz	143.6 KB	Display
Data in CIF	8tbs_validation.cif.gz	193.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tb/8tbs ftp://data.pdbj.org/pub/pdb/validation_reports/tb/8tbs	HTTPS FTP

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Related structure data

Related structure data	8tbtC 8tbuC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (15) #102 - Jun 2008 Lactate Dehydrogenase similarity (2) #194 - Feb 2016 Designer Insulins similarity (1) #263 - Nov 2021 Acetohydroxyacid Synthase similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #14 - Feb 2001 Insulin similarity (1) #222 - Jun 2018 Proteins and Nanoparticles similarity (1)

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

475 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Pyruvate kinase PKLR

B: Pyruvate kinase PKLR

C: Pyruvate kinase PKLR

D: Pyruvate kinase PKLR

hetero molecules

defined by author&software
237 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Pyruvate kinase PKLR

F: Pyruvate kinase PKLR

G: Pyruvate kinase PKLR

H: Pyruvate kinase PKLR

hetero molecules

defined by author&software
237 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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 number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
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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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 ...

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

Type: D-saccharide, beta linking / Mass: 340.116 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₁₄O₁₂P₂

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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 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 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 interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.73 Å³/Da / Density % sol: 54.89 %
Crystal grow	Temperature: 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

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U1 / Wavelength: 0.97918 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 17, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97918 Å / Relative weight: 1
Reflection	Resolution: 2.35→29.44 Å / Num. obs: 212510 / % possible obs: 99.42 % / Redundancy: 10.9 % / B_iso Wilson estimate: 45.25 Å² / R_merge(I) obs: 0.128 / Net I/σ(I): 12.7
Reflection shell	Resolution: 2.35→2.434 Å / R_merge(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

Name	Version	Classification
PHENIX	1.20_4459	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method 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

	R_factor	Num. reflection	% reflection
R_free	0.2339	10635	5.01 %
R_work	0.1928	201773	-
obs	0.1948	212408	99.49 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 59.58 Å²

Refinement step

Cycle: LAST / Resolution: 2.35→29.44 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	30781	0	334	543	31658

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0038	31704
X-RAY DIFFRACTION	f_angle_d	0.6479	43010
X-RAY DIFFRACTION	f_chiral_restr	0.0476	4978
X-RAY DIFFRACTION	f_plane_restr	0.005	5605
X-RAY DIFFRACTION	f_dihedral_angle_d	7.2903	4485

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.35-2.38	0.3141	337	0.2674	6604	X-RAY DIFFRACTION	99.43
2.38-2.4	0.3162	377	0.256	6706	X-RAY DIFFRACTION	99.44
2.4-2.43	0.3	365	0.2437	6580	X-RAY DIFFRACTION	99.5
2.43-2.46	0.2995	357	0.2401	6694	X-RAY DIFFRACTION	99.72
2.46-2.5	0.2815	353	0.2324	6649	X-RAY DIFFRACTION	99.21
2.5-2.53	0.274	336	0.2218	6595	X-RAY DIFFRACTION	98.82
2.53-2.57	0.2654	365	0.2226	6711	X-RAY DIFFRACTION	99.8
2.57-2.61	0.2724	354	0.2159	6656	X-RAY DIFFRACTION	99.76
2.61-2.65	0.267	371	0.2241	6662	X-RAY DIFFRACTION	99.74
2.65-2.69	0.2875	342	0.2168	6743	X-RAY DIFFRACTION	99.92
2.69-2.74	0.2602	329	0.2109	6706	X-RAY DIFFRACTION	99.84
2.74-2.79	0.2465	343	0.201	6717	X-RAY DIFFRACTION	99.82
2.79-2.84	0.2595	355	0.2086	6734	X-RAY DIFFRACTION	99.97
2.84-2.9	0.271	335	0.2128	6744	X-RAY DIFFRACTION	99.94
2.9-2.96	0.2611	380	0.2137	6668	X-RAY DIFFRACTION	99.89
2.96-3.03	0.2883	366	0.2158	6678	X-RAY DIFFRACTION	99.7
3.03-3.1	0.2507	351	0.2073	6727	X-RAY DIFFRACTION	99.75
3.1-3.19	0.279	350	0.2154	6672	X-RAY DIFFRACTION	99.49
3.19-3.28	0.2489	338	0.208	6767	X-RAY DIFFRACTION	99.65
3.28-3.39	0.2578	368	0.2119	6696	X-RAY DIFFRACTION	99.48
3.39-3.51	0.2336	355	0.2029	6767	X-RAY DIFFRACTION	99.72
3.51-3.65	0.2458	339	0.1877	6687	X-RAY DIFFRACTION	98.89
3.65-3.81	0.2116	349	0.1828	6737	X-RAY DIFFRACTION	99.23
3.82-4.02	0.207	351	0.1714	6774	X-RAY DIFFRACTION	99.62
4.02-4.27	0.2049	331	0.1673	6800	X-RAY DIFFRACTION	99.61
4.27-4.59	0.2014	378	0.1587	6790	X-RAY DIFFRACTION	99.57
4.59-5.06	0.2047	361	0.1648	6778	X-RAY DIFFRACTION	99.33
5.06-5.78	0.2141	334	0.1882	6868	X-RAY DIFFRACTION	99.5
5.78-7.27	0.2232	379	0.1961	6834	X-RAY DIFFRACTION	98.47
7.27-29.44	0.1913	386	0.1715	7029	X-RAY DIFFRACTION	97.98

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	2.20625482124	-0.122103363873	1.26267134317	0.657026433061	-0.691889167611	2.14661793952	-0.0249637809006	-0.292739154348	0.268992359272	-0.156716296677	-0.0811012473504	-0.213408446618	-0.121310165041	-0.00944192062089	-0.00300835336445	0.400384064758	-0.0481986367189	0.0590579683283	0.512060052946	-0.0487298798823	0.38755452985	8.40278917973	-16.2549982848	-93.8264851027
2	0.127592459439	-0.0372188133118	-0.14767991284	0.225891739814	-0.11984206191	0.347766556828	0.639601737487	0.533276239719	-0.13986491266	-0.841234789853	-0.566359766087	-0.31610082304	1.01626559783	0.729771318642	8.16918623189E-5	1.16665872355	0.248492712919	-2.35960578493E-5	1.03974472962	-0.0681331364015	0.842793773593	9.85224909532	-39.3313452057	-117.022226404
3	1.22461569424	0.116543896802	0.129038603445	1.0801587142	-0.327923212194	1.92491940528	0.0686094339474	-0.176282342728	-0.0941532759092	-0.0150074090237	-0.0640228652777	-0.019732356257	0.0443781773014	-0.0348340908721	-4.31579980267E-5	0.342823506602	-0.0477863913298	0.016256576917	0.464718152695	-0.00565658007903	0.406807889356	-0.0515020063955	-23.7048780679	-96.1893613123
4	2.25558556391	-0.0780130821797	-0.976415944844	1.33876218913	-0.0956719236148	1.18721862169	-0.0365605002588	-0.0890849641715	0.240306134274	0.0947553359258	0.0965119894358	0.00143881397327	-0.28634153107	0.17490068242	2.29251083577E-5	0.351329782126	-0.025209580075	-0.00964287455361	0.564112621897	-0.0170256137535	0.366240818941	-3.38364022079	-13.7605981862	-73.4842335346
5	0.912493237532	-0.468879292701	0.801382371516	0.528584124922	-0.0889885181061	2.231864614	-0.0364911673871	0.0563211744633	0.010204917067	-0.210707608124	0.0526372852423	-0.00458637361627	0.207432058704	0.00898851037952	0.000259500470394	0.394241538521	-0.0385628507118	0.0323247511355	0.405127838991	-0.0489960614932	0.406732401528	-9.44180463948	-14.3869730979	-124.262100181
6	0.928265711226	-0.0270604350902	0.123773115019	0.668023849249	-0.810324074537	0.956421767932	0.0827848300344	-0.0136357867465	-0.0882590129011	0.250195634325	-0.195678995859	-0.968396308358	-0.580893181778	0.814447662469	-0.000127572777221	0.831018356103	-0.273088525156	-0.0526106792765	0.985707413416	0.030412841829	1.1294415537	13.463912545	7.69455537657	-118.150986048
7	1.31576299336	-0.171495629415	-0.0101213500566	0.639056261299	-0.132536526497	1.838626876	-0.114443899012	0.0162697344336	0.263468266196	0.0580738843547	0.0194875474585	-0.0328935871233	-0.615834992673	0.120215481798	-4.77338601264E-5	0.570754208142	-0.079338930435	-0.014501581939	0.388320219327	-0.0382524280252	0.543716565625	-6.55744375091	3.99020205879	-118.470473593
8	2.35927943029	-0.486128935508	0.581470255669	0.455158511868	-0.323386706846	0.905098298561	-0.0723885381071	-0.145208184109	0.0207939396711	-0.0327202255867	0.121708962429	-0.0669627632995	-0.0242768282657	-0.128896530027	-6.09867178502E-5	0.429627651791	-0.0773799164987	0.0202649276263	0.416246143275	-0.0115909247762	0.373549544254	-23.9606971284	-12.5523669984	-122.847570002
9	0.856757451194	0.30179130647	0.736918590692	0.796171767774	0.501615376644	2.73699813091	-0.0623647413076	-0.129341253788	0.0476210309444	0.105331468193	-0.0264269681721	0.147814920221	-0.022408626562	-0.208319551373	-0.0152195388276	0.326093469761	0.0148670061757	0.0513463203652	0.444791537723	0.0397720652472	0.409264749788	-49.1011568892	-9.79262826227	-64.8123780021
10	0.29793662742	-0.136782791463	0.0169788647091	0.40069967731	0.262843264238	0.21617527932	-0.686507797039	-0.448741492973	0.684818379119	-0.482907533896	-0.660505145378	1.31747274036	-0.478057129655	-0.816796243666	-8.83158081598E-5	0.957904190415	0.204437243036	-0.273312125277	1.20465693841	-0.303917059767	1.36691277033	-68.8941188994	14.6695883904	-75.9942480096
11	1.34666688768	0.228896943148	0.546328769777	0.890556870837	0.276850407841	1.25436021157	-0.152770431686	0.00548812553762	0.242682066587	0.0286308367213	0.00582442902137	0.00358154015087	-0.243207593957	0.0316289665775	-1.24345528127E-5	0.423560133474	0.0259461453137	-0.0170310198583	0.425553786536	0.0372673636452	0.480937152598	-45.5414366874	-1.15346023521	-72.292363621
12	1.78456437152	-0.329070780181	-0.233541412881	0.727988933689	0.595265816073	1.45318390308	-0.0449112803567	-0.0187477462764	-0.0165454308564	0.0386324190825	0.10645194769	-0.00714195711433	0.0589585649498	0.036887182129	-1.42844484409E-5	0.373988203982	0.032052043337	-0.00648669071699	0.447735680173	-0.00367432241328	0.374801935759	-25.7412845367	-11.9197405048	-62.1669352313
13	1.26351269694	-0.114831175017	1.15357043298	0.557126681333	0.22847548967	1.41542719896	-0.19669646969	0.356840857387	0.250108295869	-0.035811295651	0.025496892553	0.0905172025431	-0.214760077758	0.092296659667	9.57481088925E-6	0.374761773555	0.0333079467729	0.0369666219767	0.568849352383	0.0239868105519	0.404598394263	-62.7322931456	-10.5797503859	-96.8437096924
14	0.92897860671	0.678967966515	0.417414671432	0.753516996216	0.675602586958	0.768186388889	0.240878536916	0.0349346430219	-0.243655053514	0.522466254195	-0.312192367272	0.182533641196	0.154042741715	0.0722926282795	5.74920660203E-6	0.496728612909	0.00550486469212	0.152342737659	0.596461359917	-0.00207004700583	0.647883653432	-69.323173994	-28.7467997587	-89.9634716418
15	0.313143822362	0.204957506198	0.0594162304002	0.108187309557	0.0433247528273	0.128039841512	0.322516679917	-1.00956536428	-0.292970984766	0.813940402741	-0.112987830704	0.631382732272	0.655293525589	-0.172081816009	-0.000421766568575	1.08658506581	-0.212538018474	0.0871776238713	1.13998840885	0.0858795173212	0.997823122206	-62.3723421927	-38.9714596323	-71.9728639321
16	1.74798998945	0.154603214641	0.702996698567	1.01519846209	-0.0769273241852	1.44970719145	0.0759004353552	0.226804144997	-0.126702485435	0.0381170188836	-0.077876833977	0.00664128001587	0.169738637334	0.0118518389488	-1.74391056038E-5	0.317368896583	0.0208578491351	0.0262101445634	0.504597220196	-0.0291225040654	0.368830903978	-58.9549153659	-22.6812000281	-91.6939055087
17	0.0468428699974	-0.0464495573549	-0.169732920979	0.083463181348	-0.0709692218742	0.334528498919	-0.043879471729	-0.319892086652	-0.0804706223165	-0.163901625241	0.175178133842	-0.0564193183219	0.00105726030544	0.443721818372	-1.59745899686E-6	0.439930020348	-0.0410002556891	0.024433272833	0.710896917969	0.0226698158	0.456553987641	-38.5354330131	-15.0569204033	-105.903461901
18	2.01751596083	0.253763197912	-0.68976796465	1.02890965513	0.708371779059	1.15031843249	-0.0434918934831	0.13417175262	0.193169371242	-0.228444176335	0.0516970830326	-0.0201066709559	-0.163015154313	-0.142623567618	6.86638482809E-5	0.392644288643	-0.0111638572298	0.00709985009848	0.567250557801	-0.00805948325329	0.357580333655	-53.8383018757	-12.3495967503	-116.194761416
19	0.722517685479	0.236717590648	-0.2620843284	1.70296384749	-0.658972777547	0.989189550089	0.0136718310578	-0.0421655323807	-0.209928901189	-0.137667795032	-0.159041562927	-0.0727725517321	0.601130706616	-0.222066818815	-0.000145769949335	0.80335815993	-0.0630004627767	0.0577577740741	0.431991007911	-0.0589505969712	0.479084896596	8.15462458837	-94.5617006823	-200.216772042
20	0.462839767177	0.187771794764	0.0862881210906	0.420822847924	-0.0658408908244	0.25951679715	-0.277143247802	0.342868798255	0.262663570184	-0.667592746499	0.11672664737	0.2934080192	0.00596407003291	0.321614855121	-3.09865447129E-5	1.15583807644	-0.157923507376	-0.0657294758489	1.02527943063	-0.131481784528	0.892108416714	-18.2076591277	-88.9264488262	-229.622275246
21	0.147362283427	0.0257628056229	0.266049830671	0.17210749284	-0.0683994011173	0.408978023128	0.354797855328	-0.0601831754268	0.214806583017	-0.50516184728	0.127160977725	0.528797648259	0.367672635156	-0.854011778777	0.00157554307015	1.09666545219	-0.242399237764	0.0339234466512	0.935978799249	0.048080662394	0.963103214747	-16.4594051959	-93.1581841114	-216.267971004
22	0.327280984362	0.25644958111	-0.334101009513	0.771177004475	-0.225168779736	1.93654007437	-0.00923257884403	0.112524823267	-0.0970028011178	-0.0255592346676	-0.07087126582	0.0459962450097	0.561863234306	-0.35575950918	-0.00162388622444	0.624325190441	-0.155956976963	0.0316152469063	0.418810863612	-0.0527431381682	0.449623185294	2.04367075596	-88.5342493938	-193.373416667
23	0.423923105147	0.610281467387	-0.0827922161599	0.991480273221	-1.11183294524	2.07178235605	0.132476451194	0.222539131803	0.268652088651	-0.0523626474668	0.120633160843	0.132709927103	0.129144691484	-0.53869753469	0.00125977299569	0.40717712829	0.0414113541901	-0.0568411205219	0.457960503153	-0.0234958768038	0.430966180456	6.40532627259	-65.9910295834	-223.281664234
24	1.27964555587	-1.47906081218	0.0352210418353	1.7727365066	-0.643079922272	0.89053978681	0.162085278333	0.381857792471	-0.312834897456	-0.166082342139	-0.294564212068	0.28751580488	0.29559363118	0.172659333145	5.14176272268E-5	0.612400926904	0.18127688702	0.0158218432287	0.514045359227	-0.0303541882891	0.591057858762	33.135494653	-86.6355334582	-222.612322519
25	0.558176079209	-0.225055134655	-0.209007664015	1.12633163298	0.104635239064	1.50239686625	0.0148059602614	0.0720096095209	-0.0246068111874	-0.097231048304	-0.0853740928924	0.022389828056	-0.0189311034427	-0.0328349445682	-7.75454780812E-5	0.351727232158	0.0531145044856	-0.0122597005925	0.339674777615	0.00224854515915	0.381891302521	14.0239339884	-59.3676612514	-216.819217129
26	0.922167992681	-0.237642029386	0.614175905657	1.58551141773	-0.856903843342	1.49818816448	-0.0871981217027	0.016128548526	0.314431391598	0.0758659885198	-0.0892785867731	-0.221434934917	-0.75815822668	-0.112062477734	-0.0110708828849	0.744164169167	0.0309365285136	-0.0811393745836	0.377923169481	-0.04118880672	0.463534013314	8.88026854482	-29.692887011	-177.968658874
27	0.505193712255	-0.593320495876	-0.198705533029	1.08429519265	0.682668407411	0.699527551463	-0.336379952736	-0.401780706067	-0.287355876099	0.253692656045	-0.0834206254325	0.330543702028	0.22165815911	-0.205264192838	-0.000116157333581	0.970471903229	0.198954806101	-0.000822027394107	0.848747325589	-0.0553259186653	0.76066024719	-14.5481104548	-31.9157939832	-154.870919957
28	0.781529080626	-0.0222032818816	-0.211200067987	1.16997072875	-0.273165054129	0.83751934344	-0.0646851219605	-0.134984316256	0.0555187619056	0.135788621182	-0.0136557837739	0.555470475949	-0.564590261651	-0.926339419017	-0.0234864884019	0.650436060954	0.323830783438	-0.0465872842372	0.790540339101	-0.0994146021661	0.587217289138	-13.6196530902	-35.0282052754	-174.43752672
29	0.482668676406	-0.142696593242	0.583662614521	0.46801001156	-0.00308177859982	2.78251406758	-0.000914103725102	-0.0330577685538	0.0854261497721	0.0756540748202	-0.103401575159	-0.0613339238981	-0.634752952961	-0.151577969419	-0.00218074076211	0.636247471901	0.0910968516859	-0.0337598911587	0.308145737513	-0.0066757556074	0.442944776147	6.25128476749	-33.1308802577	-188.750581171
30	0.61398659956	-0.508885188926	-0.137503017957	0.967862855529	-1.31067390206	2.49315364016	0.105859202028	-0.257798413918	-0.130474966718	0.0382144798278	0.025606984754	0.0786409028543	0.0136215333897	-0.495385730956	0.00146869819567	0.431732384137	-0.0293499701333	0.0190328042076	0.379777102955	-0.0301870024147	0.394896041039	6.18421288966	-56.9530651224	-155.062159444
31	1.31089107107	1.06076663574	-0.445613513549	1.69528920625	-0.401585924533	0.934966595656	0.180216188422	-0.307475398521	0.249728852201	0.231718901626	-0.222915413712	0.166829212888	-0.249364474578	0.203864205193	0.000151308227719	0.558761329627	-0.196371662248	-0.0121105122652	0.523955799431	-0.0190345644047	0.520318407174	32.3603469934	-35.8362384798	-155.897353151
32	1.23231087174	-0.259039375587	0.26188662518	0.622648724515	-0.315660976177	2.24417595897	-0.0155357164901	-0.0512527320718	-0.0187000717625	0.131980018261	-0.0551049655214	-0.074541557827	-0.232592129145	0.0800329732309	5.93517264148E-5	0.406073220211	-0.0845395593912	-0.0198032855696	0.332059191763	-0.0185276818784	0.403813742522	18.7082515485	-52.2616505482	-159.72528221
33	1.73855409523	-0.125802453996	0.304729372489	2.27264947198	0.110959305979	2.62939326315	0.113201081562	-0.0893688718038	-0.107496019623	-0.0137886240145	-0.125146342111	0.116488137017	0.353186497773	-0.126834943037	0.000168894384466	0.389406374046	-0.0870691373842	-0.0239365726786	0.292724611753	0.00389399010116	0.361062536424	8.81505156573	-75.5833576373	-163.596149052

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 57 through 183 )	A	A	57 - 183	1 - 115
2	2	chain 'A' and (resid 184 through 265 )	A	A	184 - 265	116 - 177
3	3	chain 'A' and (resid 266 through 450 )	A	A	266 - 450	178 - 362
4	4	chain 'A' and (resid 451 through 573 )	A	A	451 - 573	363 - 485
5	5	chain 'B' and (resid 55 through 141 )	B	B	55 - 141	1 - 87
6	6	chain 'B' and (resid 142 through 251 )	B	B	142 - 251	88 - 197
7	7	chain 'B' and (resid 252 through 384 )	B	B	252 - 384	198 - 327
8	8	chain 'B' and (resid 385 through 574 )	B	B	385 - 574	328 - 517
9	9	chain 'C' and (resid 51 through 180 )	C	C	51 - 180	1 - 126
10	10	chain 'C' and (resid 181 through 265 )	C	C	181 - 265	127 - 204
11	11	chain 'C' and (resid 266 through 450 )	C	C	266 - 450	205 - 389
12	12	chain 'C' and (resid 451 through 573 )	C	C	451 - 573	390 - 512
13	13	chain 'D' and (resid 57 through 141 )	D	D	57 - 141	1 - 85
14	14	chain 'D' and (resid 142 through 204 )	D	D	142 - 204	86 - 119
15	15	chain 'D' and (resid 205 through 265 )	D	D	205 - 265	120 - 175
16	16	chain 'D' and (resid 266 through 430 )	D	D	266 - 430	176 - 340
17	17	chain 'D' and (resid 431 through 465 )	D	D	431 - 465	341 - 375
18	18	chain 'D' and (resid 466 through 573 )	D	D	466 - 573	376 - 483
19	19	chain 'E' and (resid 50 through 161 )	E	E	50 - 161	1 - 112
20	20	chain 'E' and (resid 162 through 235 )	E	E	162 - 235	113 - 177
21	21	chain 'E' and (resid 236 through 278 )	E	E	236 - 278	178 - 220
22	22	chain 'E' and (resid 279 through 573 )	E	E	279 - 573	221 - 515
23	23	chain 'F' and (resid 54 through 141 )	F	F	54 - 141	1 - 88
24	24	chain 'F' and (resid 142 through 265 )	F	F	142 - 265	89 - 211
25	25	chain 'F' and (resid 266 through 574 )	F	F	266 - 574	212 - 520
26	26	chain 'G' and (resid 50 through 141 )	G	G	50 - 141	1 - 92
27	27	chain 'G' and (resid 142 through 250 )	G	G	142 - 250	93 - 186
28	28	chain 'G' and (resid 251 through 363 )	G	G	251 - 363	187 - 299
29	29	chain 'G' and (resid 364 through 573 )	G	G	364 - 573	300 - 509
30	30	chain 'H' and (resid 54 through 141 )	H	H	54 - 141	1 - 88
31	31	chain 'H' and (resid 142 through 265 )	H	H	142 - 265	89 - 210
32	32	chain 'H' and (resid 266 through 430 )	H	H	266 - 430	211 - 375
33	33	chain 'H' and (resid 431 through 574 )	H	H	431 - 574	376 - 519

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