PDB-7tus: Sculpting a uniquely reactive cysteine residue for site-specific ...

ID or keywords:

Entry

Database: PDB / ID: 7tus

Title

Sculpting a uniquely reactive cysteine residue for site-specific antibody conjugation

Components

Antibody Heavy Chain
Antibody Light Chain

Keywords

IMMUNE SYSTEM / Antibody therapeutics / antibody-drug conjugate / catalytic antibody / protein modification / engineered cysteine

Function / homology

DI(HYDROXYETHYL)ETHER

Function and homology information

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.4 Å

Authors

Park, H. / Rader, C.

Funding support

United States, 1items

Citation

Journal: Bioconjug.Chem. / Year: 2022
Title: Sculpting a Uniquely Reactive Cysteine Residue for Site-Specific Antibody Conjugation.
Authors: Hwang, D. / Nilchan, N. / Park, H. / Roy, R.N. / Roush, W.R. / Rader, C.

History

Deposition	Feb 3, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 8, 2022	Provider: repository / Type: Initial release
Revision 1.1	Jun 29, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.3	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7tus.cif.gz	748.3 KB	Display	PDBx/mmCIF format
PDB format	pdb7tus.ent.gz	554.8 KB	Display	PDB format
PDBx/mmJSON format	7tus.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7tus_validation.pdf.gz	525.5 KB	Display	wwPDB validaton report
Full document	7tus_full_validation.pdf.gz	572.8 KB	Display
Data in XML	7tus_validation.xml.gz	65.6 KB	Display
Data in CIF	7tus_validation.cif.gz	89.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tu/7tus ftp://data.pdbj.org/pub/pdb/validation_reports/tu/7tus	HTTPS FTP

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Related structure data

Related structure data	6u85S S: Starting model for refinement
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

A: Antibody Heavy Chain

B: Antibody Light Chain

C: Antibody Heavy Chain

D: Antibody Light Chain

E: Antibody Heavy Chain

F: Antibody Light Chain

G: Antibody Heavy Chain

H: Antibody Light Chain

hetero molecules

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

1

A: Antibody Heavy Chain

B: Antibody Light Chain

hetero molecules

defined by author&software
48.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Antibody Heavy Chain

D: Antibody Light Chain

hetero molecules

defined by author&software
48.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Antibody Heavy Chain

F: Antibody Light Chain

hetero molecules

defined by author&software
48.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Antibody Heavy Chain

H: Antibody Light Chain

hetero molecules

defined by author&software
48.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	117.469, 73.570, 127.580
Angle α, β, γ (deg.)	90.000, 110.060, 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

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Antibody , 2 types, 8 molecules ACEGBDFH

#1: Antibody	Antibody Heavy Chain Mass: 23951.766 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)
#2: Antibody	Antibody Light Chain Mass: 23979.693 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)

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Non-polymers , 4 types, 249 molecules

#3: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Formula: SO₄
#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 236 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N
Has protein modification	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: 2.75 Å³/Da / Density % sol: 55.35 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion / Details: PEG 3350, Ammonium sulfate, Bis-Tris

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 1.12723 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Feb 4, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.12723 Å / Relative weight: 1
Reflection	Resolution: 2.4→39.95 Å / Num. obs: 147073 / % possible obs: 98 % / Redundancy: 3.4 % / B_iso Wilson estimate: 44.42 Å² / CC_1/2: 0.995 / R_merge(I) obs: 0.076 / Net I/σ(I): 9.5
Reflection shell	Resolution: 2.4→2.5 Å / R_merge(I) obs: 1.9 / Num. unique obs: 4513 / CC_1/2: 0.692

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Processing

Software

Name	Version	Classification
PHENIX	1.20rc3_4406	refinement
MOSFLM		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6U85

6u85

Resolution: 2.4→39.95 Å / SU ML: 0.3325 / Cross valid method: FREE R-VALUE / σ(F): 0.01 / Phase error: 28.4536
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2569	7031	4.78 %
R_work	0.2182	140042	-
obs	0.2201	147073	93.77 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 76.12 Å²

Refinement step

Cycle: LAST / Resolution: 2.4→39.95 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12831	0	73	236	13140

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0099	13202
X-RAY DIFFRACTION	f_angle_d	1.2201	17980
X-RAY DIFFRACTION	f_chiral_restr	0.0766	2029
X-RAY DIFFRACTION	f_plane_restr	0.0083	2293
X-RAY DIFFRACTION	f_dihedral_angle_d	17.4699	4568

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 (%)
2.4-2.43	0.3916	253	0.3507	4589	X-RAY DIFFRACTION	93.26
2.43-2.46	0.3774	243	0.3429	4667	X-RAY DIFFRACTION	92.96
2.46-2.49	0.3422	271	0.3278	4610	X-RAY DIFFRACTION	94.14
2.49-2.52	0.3313	238	0.3213	4651	X-RAY DIFFRACTION	92.88
2.52-2.55	0.3529	225	0.3074	4649	X-RAY DIFFRACTION	92.56
2.55-2.59	0.3357	229	0.2907	4515	X-RAY DIFFRACTION	93.26
2.59-2.62	0.3151	209	0.2883	4667	X-RAY DIFFRACTION	92.16
2.62-2.66	0.3398	237	0.2831	4666	X-RAY DIFFRACTION	93.68
2.66-2.7	0.3207	197	0.2753	4609	X-RAY DIFFRACTION	92.49
2.7-2.75	0.3153	230	0.27	4585	X-RAY DIFFRACTION	91.91
2.75-2.79	0.2965	231	0.2698	4519	X-RAY DIFFRACTION	91.22
2.79-2.85	0.3054	225	0.2829	4439	X-RAY DIFFRACTION	89.23
2.85-2.9	0.3167	218	0.2827	4262	X-RAY DIFFRACTION	84.96
2.9-2.96	0.3016	228	0.2559	4452	X-RAY DIFFRACTION	89.6
2.96-3.02	0.3079	256	0.2442	4691	X-RAY DIFFRACTION	95.69
3.02-3.09	0.295	219	0.2311	4864	X-RAY DIFFRACTION	95.92
3.09-3.17	0.2694	235	0.2343	4758	X-RAY DIFFRACTION	95.85
3.17-3.26	0.2458	249	0.2335	4759	X-RAY DIFFRACTION	96.05
3.26-3.35	0.2698	222	0.2222	4865	X-RAY DIFFRACTION	95.87
3.35-3.46	0.2614	281	0.2162	4732	X-RAY DIFFRACTION	96.5
3.46-3.58	0.2741	223	0.1985	4752	X-RAY DIFFRACTION	95.82
3.58-3.73	0.247	227	0.1976	4804	X-RAY DIFFRACTION	96.4
3.73-3.9	0.245	235	0.1995	4841	X-RAY DIFFRACTION	95.92
3.9-4.1	0.2468	215	0.1937	4835	X-RAY DIFFRACTION	96.56
4.1-4.36	0.2085	273	0.1698	4762	X-RAY DIFFRACTION	96.6
4.36-4.7	0.201	228	0.1591	4754	X-RAY DIFFRACTION	95.75
4.7-5.17	0.2264	242	0.1686	4590	X-RAY DIFFRACTION	92.6
5.17-5.91	0.2143	215	0.2019	4411	X-RAY DIFFRACTION	88.05
5.91-7.44	0.2436	244	0.2247	4908	X-RAY DIFFRACTION	98.45
7.44-39.95	0.2024	233	0.1968	4836	X-RAY DIFFRACTION	96.94

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	2.11618203131	-0.449153440815	0.37663961804	2.48607208297	-1.02688142878	3.6060873801	-0.163755874252	0.268764812408	0.279764830322	0.159392373687	0.121166096429	-0.298726147857	-0.419593606443	0.132245828854	0.0840249513004	0.242545659132	-0.0557612318227	-0.0123068767138	0.243596190435	-0.0452628682699	0.361172647038	-29.210396607	4.40941252161	-3.51448304533
2	6.79607087224	-4.57969645951	0.193507412697	5.85037381724	0.859179514571	3.91412316143	-0.0788780370176	0.0450084808077	-0.344374879086	0.00666178924209	0.234958855554	0.109790913237	0.165427584989	0.227756027786	-0.192676029338	0.277905960669	-0.126758194241	0.0676931002519	0.38356806609	-0.0379211019318	0.389043727312	-34.536872374	-1.45769326131	-11.0116011806
3	4.68109147061	-0.0983363028168	0.711522870963	1.47871643672	-1.41772627411	5.11907392738	-0.204005164876	0.0152271856235	-0.28888455393	0.189986474664	0.185637598385	0.229587003121	0.20356280523	0.0310969949357	0.0347896711616	0.221860699786	-0.0193274672588	0.0253156404142	0.19144055706	-0.0532805022815	0.304689618807	-35.2496210608	-1.97806681452	-1.89947091647
4	5.25182502748	-0.587579618044	-0.0756586701357	3.60059491411	-1.77014164633	8.22268758582	-0.104375056788	0.830367140279	0.22263292964	-0.0397041420529	0.23076941505	-0.297317824752	-0.46925399282	0.762290345685	-0.140052489528	0.223848077467	-0.10466840381	0.0329626840326	0.414918137646	-0.0405751724845	0.422738074004	-24.524987436	2.27784911106	-8.70009492335
5	5.54773400219	0.46911615233	1.26271542439	1.87132901142	-0.545692608358	0.898176831215	-0.359136916246	-1.0950870531	-0.736809162364	0.145384795432	0.35716893979	-0.719088026651	0.289729965561	0.774704538114	0.122357968808	0.415907628099	0.224080400413	-0.0662675174246	0.995398942411	-0.128526294878	0.714879016892	-6.3995369678	-1.71917467249	16.4810510411
6	8.3531260912	-1.97282391398	-1.84583447347	1.23690572136	0.776324132812	3.39529058203	-0.179404023231	-0.857947115892	0.791684060701	-0.122940328568	0.294267554735	-0.331035714953	0.00997831716089	0.476370653821	-0.0898326320529	0.380126168361	0.135098632318	-0.0673731332849	0.58290611755	-0.05686424012	0.581381677554	-6.14663532307	0.524675143367	10.3311022042
7	6.32718426761	2.06379035544	-1.58245277949	2.28198937923	-2.30696598193	2.3121104946	0.449060336771	-1.36734959318	1.47923894534	0.60011408249	-0.00555775632078	-0.798470524585	-0.73125180015	1.00415156818	-0.240824711479	0.512785889507	-0.0266692039943	-0.0771867142081	1.0927386011	-0.436426079997	1.16044918694	-2.44299090717	9.35880007836	15.012264844
8	8.41830946704	1.00965022622	1.07486732385	2.45040667724	-1.75426165185	1.67063511302	0.230535453609	-0.799451460548	1.17482387623	0.650140201836	0.437467688227	-1.07516319493	-0.195037763506	1.36905077564	-0.128269055196	0.531723702934	0.136736564081	-0.189949366638	1.26381819886	-0.636786668495	1.07908965411	-5.62987849085	7.9270811703	20.0967660603
9	3.74390317363	-1.51746864043	-0.488856446679	3.6561447465	-0.677959730369	3.15940078806	-0.125254333177	1.00826326454	-0.222406255036	-0.33308084196	-0.0530298208476	-0.2457060219	0.223839757889	0.769326589163	0.156966382976	0.374074995929	-0.0884171617581	0.0464169124301	0.92801837413	-0.189957769714	0.476394168807	-13.8179624136	-3.76775416211	-20.1845398331
10	2.00709153004	0.224290497352	0.0015693637755	0.44427085868	0.360032324095	0.714293849764	-0.652514264369	-0.933005789153	-0.912130483165	-0.0478372310162	0.35172815007	-0.380735242099	0.257904641889	0.346539077748	0.276762339672	0.309207079636	0.387279205478	0.037147963897	1.16602825051	0.277183033929	0.836297919505	2.30108291661	-9.66103353014	7.95887786124
11	2.78744611618	-1.00476691885	1.41910909826	0.938876609242	0.643975962672	3.13390461101	-0.0689562961881	-0.516113010259	0.146628255904	0.458314383747	0.0754808328728	-0.111927779728	-0.523099861357	0.523233496329	-0.0157556458545	0.363131150732	0.0483245416479	0.0120957814681	0.201044390023	-0.0503175817672	0.380427582625	-57.6343708822	-33.1453924961	11.9727779653
12	1.9521549144	0.570413151057	1.34413138168	1.00964117815	-0.353041407669	3.57215931335	-0.242058813552	-0.14396899072	-0.0355851492221	0.00619588618315	0.175567402213	0.0371778576709	-0.197826593752	-0.106993740914	0.0358840587107	0.284059311555	0.034122244255	0.00939094985695	0.150048512676	0.0334678319491	0.374823783134	-60.4439289297	-31.9461364571	1.46051698435
13	2.86880132715	-2.35601727872	1.91848607507	4.40826739835	-1.08763263501	5.41122514332	0.0141812401613	-0.117045779405	-0.443161230825	-0.179768662909	0.0470703414523	0.111113235983	0.342857043447	-0.118502654938	-0.131025697848	0.265448888391	-0.00951036224519	0.0740077972571	0.204367307189	0.018328384375	0.340991444081	-64.6955495434	-39.6438890981	-1.05798495965
14	4.59814398666	-0.848537002315	0.537848698198	3.00560120087	-2.68181589115	2.92187819721	0.0739312503692	-0.0807838137787	-0.112089418601	0.122933672964	-0.00697303929703	0.728005343531	-0.182850555107	-0.430418161699	-0.0254891703469	0.376278986316	0.092188707418	-0.00636545113815	0.201190123778	0.033056537417	0.388650060163	-67.4670277024	-37.723575786	4.78799038286
15	4.05830356447	-0.161052869886	0.95130823436	0.0539444706847	-0.505302220057	5.30574621859	-0.14610370617	-0.280953016034	-0.653063014172	-0.172530900986	0.334666145847	0.153307661848	0.189029672878	-0.403184258271	-0.155181154042	0.269140624221	0.0737699308193	0.0668932785776	0.210699528644	0.0147265413167	0.386223758272	-63.3993842582	-39.3399924162	11.120947284
16	2.81126168178	-0.199426888327	-1.49768217774	2.30792672724	-1.54746725898	7.57496390371	0.100341631749	-0.0788943070429	0.300112539675	-0.0190967558868	0.348337078582	0.336559670777	-0.594844369014	-0.176196514636	-0.379065673024	0.283812597465	0.0378483179121	0.00347832962364	0.158711204222	0.0085110616633	0.372429894075	-54.9347836432	-35.951781006	1.938077365
17	2.73024646172	2.11401171605	-0.60251509967	2.22347426379	-0.136961884846	1.54393578793	0.65305553591	-1.00861920949	0.418456989758	-0.0304924953313	-0.154964059347	-0.370233400189	-1.04272142739	0.596000840604	-0.380816865964	0.707591048365	-0.233597933033	0.185427073755	0.575359899591	-0.164047582067	0.649288081628	-37.3811956103	-33.3152594088	24.1086885163
18	6.15383575348	-1.44037823656	1.5125130939	2.31226742678	1.24170358671	1.65090600139	0.20322390184	-0.471330701661	0.29577643697	0.110280239734	-0.024467357952	-0.345195470527	-1.12712086273	0.284502081785	-0.196340399218	0.468844866721	-0.0634489743482	0.0787069484854	0.267207496872	0.0189417900958	0.400769780005	-37.085790379	-37.7993693991	19.6286327938
19	1.4880652962	-0.0804675663045	0.289057387688	1.10834523872	-0.611989107254	1.46594866092	0.719443713073	-0.882621214705	2.08349140184	-0.121954469202	0.0411513291821	-0.491278516161	-2.28379380541	0.766616224723	-0.00922897178241	1.08185142742	-0.6908914666	0.435614583894	0.462965670477	-0.460167342536	1.01072355104	-31.979874528	-26.3289051691	21.1792776812
20	5.11673109382	2.17951287656	0.141930181475	1.85656511306	-1.46563291795	2.47513611584	0.17070719374	-0.177195530206	0.690172633987	-0.152035205722	0.207771138827	-0.949337634404	-1.60009041295	1.32989927075	-0.359605269847	1.31356109735	-0.470959793619	0.304117083016	1.06515702269	-0.53635252164	1.1762587933	-36.4870454197	-25.7802843262	27.5961971779
21	8.55317920853	3.2272105407	1.18614588618	4.4394453656	0.707264862119	3.36874402015	0.150220641896	-0.0431674231266	-1.27245141773	-0.31147228536	-0.0493542695813	-0.739837397821	0.474798080172	0.409675993865	-0.126622049283	0.394310876408	0.106504749753	0.0294977112538	0.238249096213	0.0108840512631	0.45242538908	-40.7168175641	-49.5305685967	-8.3042566621
22	0.822044414653	-0.189452466775	-0.476221923019	0.0440277694709	0.119441191077	0.291743868362	-0.0348983936017	0.957694930438	-0.53812420491	-0.727561439218	-0.239829207094	1.44295708324	0.791662885863	-0.496841764717	-0.010467784274	0.491040435559	-0.0802257666786	-0.1274338871	0.61368684971	-0.271494541097	0.799947114233	-57.1251844933	-47.5127737585	-18.969707675
23	4.37217502651	0.567886146307	0.645144136931	0.907284811682	-0.198935407304	2.31646499536	0.125649467798	-0.842508921691	-0.292767082236	0.205385422748	-0.182623589486	-0.191997647538	-0.108238635562	0.352030003207	0.0636999852865	0.322358439838	-0.0549647018439	0.0337607570823	0.415094735026	0.0833810683832	0.404329649757	-32.8499817639	-42.2263443132	9.4158836723
24	4.14303408036	0.561412222969	0.22532265529	2.5151102431	1.44085863163	5.61615327949	0.0269357798798	-1.15617265858	0.0753304905455	0.463204801988	0.0409781510144	-0.0073392807756	-0.0557138927268	-0.0824261933905	-0.0867722162393	0.4298082326	0.102248761558	-0.000359955853548	0.698773353804	0.0127514720514	0.331858423529	-67.1234520898	-31.5210877923	34.2354307474
25	0.296426107878	-0.489640123625	-0.272505137959	1.08961312161	0.709222785806	0.612971652333	-0.16083790933	-0.401608125703	-0.197989570623	0.704746293893	0.169253506891	-0.439107578248	0.580463906422	0.386085588035	-0.0503306201963	1.07145136791	0.11041913397	-0.118929426618	1.89206258482	-0.0526531724677	0.701931686413	-58.7814128279	-27.1591135049	62.719433154
26	1.30400354782	-1.11757370512	1.15935913099	1.68442526323	-1.01247283921	1.03736004179	0.729384246325	-0.501409154886	-0.486165226027	0.426816812076	-0.466348385376	0.0493723851818	0.291680708479	1.58472150726	-0.345358536467	1.34874852072	-0.0842836950055	0.000376249132686	2.1932509617	0.090945598904	0.731870793425	-59.6756632283	-31.4557611545	67.6490353994
27	2.20786298212	-0.194568473087	-2.14301756232	5.53522593487	1.00694436247	2.45453630863	0.0172618881802	-1.0790850882	0.47343796149	0.153016428616	0.0641843009001	0.0747947366999	-1.01927807664	-0.446979632759	-0.195453778669	0.776742853899	0.257337528461	0.0655146486859	1.21074590871	-0.269758981599	0.681796521041	-83.3687888597	-17.7305693776	40.0421783714
28	0.0407549200005	-0.0292284039259	-0.0205436244774	1.7032414253	1.95767146592	2.12083362553	0.0577539797189	-1.38154744861	0.535742705637	0.407857060655	-0.215863918751	0.590873661016	-0.424796623518	-0.834276828709	0.154031306319	0.8230691346	0.312074453906	0.140180592658	1.69294428815	-0.325816613484	0.668562846322	-84.5680023038	-19.6249008755	45.1600606635
29	0.666829021781	-0.550596605138	-0.693735891041	1.69946275282	-0.502745430662	1.73854429857	0.00646915831515	-1.60723640049	0.922952195277	0.832275076932	-0.170837651227	-0.252614529718	-0.19907953837	-0.288031078854	0.0911876117268	1.23497216611	0.0143087010658	-0.0873763006891	2.44301934049	-0.623610609129	0.956468495931	-61.8659389805	-14.07839264	71.9528408191
30	4.2883311095	-0.381182960462	-0.132526290227	1.70803252196	0.462335434122	4.32423900043	-0.26570967117	-0.596841095101	-0.139836747759	0.223103320348	0.0595026268398	-0.262978652638	0.327704959087	0.386697893114	0.180812567219	0.376465104925	0.121642022105	-0.0378807186083	0.249828863689	0.0576694138128	0.37276437213	-36.6920133156	-72.7792348395	24.7664735632
31	0.0428814954923	0.18803666388	0.0760000357491	1.09073897916	-0.448726838944	0.59452622548	-0.284285917775	-1.2764212805	-0.320095766982	1.13152600622	0.211430156285	-0.0467200240292	-0.0702634906293	0.382849283333	-0.0712697278764	1.22160541423	0.400605003833	-0.205882463022	1.97554321186	0.166440756034	0.560499540227	-25.3628634503	-71.7659331807	56.3035653488
32	0.0908163567253	-0.450336155865	0.498907367501	2.23184097681	-2.58151986856	8.79972019024	-0.210592190451	-0.940859542664	-0.0131773822745	0.803587021902	0.181904813598	-0.245004193843	0.514882621595	0.347395797652	0.0136787740019	1.13163905271	0.370893383635	-0.152649340362	1.6456276452	0.00316340939844	0.583351937979	-29.5373117834	-76.0523991134	54.5296301876
33	5.54062213101	-0.572251250449	-1.70070636759	4.87366271886	1.06841567198	5.88122619602	-0.00416426400172	-0.650747817616	0.459974108175	0.734568796336	0.083049172033	0.398886138623	0.0272513188467	-0.456202891439	-0.0848244175616	0.410171793714	0.0922959181399	0.0915806909559	0.407795838929	-0.0298079177269	0.349326338969	-54.3498757376	-61.7549464589	34.3464917717
34	0.017848756409	0.0572892765537	-0.21182836234	0.98989221025	0.477179657033	0.671167348905	-0.0270062820318	-0.730748297207	0.0391003484481	0.901969869877	0.0908699693837	-0.248049159683	0.120555974068	1.00942568392	0.0544751019465	1.10645273462	0.117090241475	-0.237894622884	1.71180043163	-0.115504955591	0.464068074188	-32.4030751412	-61.1217975345	59.3561881932

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 1 through 40 )	A	A	1 - 40	1 - 40
2	2	chain 'A' and (resid 41 through 62 )	A	A	41 - 62	41 - 62
3	3	chain 'A' and (resid 63 through 93 )	A	A	63 - 93	63 - 93
4	4	chain 'A' and (resid 94 through 114 )	A	A	94 - 114	94 - 114
5	5	chain 'A' and (resid 115 through 150 )	A	A	115 - 150	115 - 146
6	6	chain 'A' and (resid 151 through 190 )	A	A	151 - 190	147 - 186
7	7	chain 'A' and (resid 191 through 208 )	A	A	191 - 208	187 - 204
8	8	chain 'A' and (resid 209 through 218 )	A	A	209 - 218	205 - 214
9	9	chain 'B' and (resid 1 through 95 )	B	C	1 - 95	1 - 95
10	10	chain 'B' and (resid 96 through 216 )	B	C	96 - 216	96 - 216
11	11	chain 'C' and (resid 1 through 17 )	C	D	1 - 17	1 - 17
12	12	chain 'C' and (resid 18 through 40 )	C	D	18 - 40	18 - 40
13	13	chain 'C' and (resid 41 through 62 )	C	D	41 - 62	41 - 62
14	14	chain 'C' and (resid 63 through 78 )	C	D	63 - 78	63 - 78
15	15	chain 'C' and (resid 79 through 93 )	C	D	79 - 93	79 - 93
16	16	chain 'C' and (resid 94 through 116 )	C	D	94 - 116	94 - 116
17	17	chain 'C' and (resid 117 through 162 )	C	D	117 - 162	117 - 158
18	18	chain 'C' and (resid 163 through 182 )	C	D	163 - 182	159 - 178
19	19	chain 'C' and (resid 183 through 208 )	C	D	183 - 208	179 - 204
20	20	chain 'C' and (resid 209 through 219 )	C	D	209 - 219	205 - 215
21	21	chain 'D' and (resid 1 through 25 )	D	F	1 - 25	1 - 25
22	22	chain 'D' and (resid 26 through 37 )	D	F	26 - 37	26 - 37
23	23	chain 'D' and (resid 38 through 216 )	D	F	38 - 216	38 - 216
24	24	chain 'E' and (resid 1 through 116 )	E	H	1 - 116	1 - 116
25	25	chain 'E' and (resid 117 through 180 )	E	H	117 - 180	117 - 174
26	26	chain 'E' and (resid 181 through 220 )	E	H	181 - 220	175 - 209
27	27	chain 'F' and (resid 1 through 53 )	F	J	1 - 53	1 - 53
28	28	chain 'F' and (resid 54 through 118 )	F	J	54 - 118	54 - 118
29	29	chain 'F' and (resid 119 through 216 )	F	J	119 - 216	119 - 216
30	30	chain 'G' and (resid 1 through 114 )	G	K	1 - 114	1 - 114
31	31	chain 'G' and (resid 115 through 150 )	G	K	115 - 150	115 - 150
32	32	chain 'G' and (resid 151 through 219 )	G	K	151 - 219	151 - 219
33	33	chain 'H' and (resid 1 through 95 )	H	N	1 - 95	1 - 95
34	34	chain 'H' and (resid 96 through 217 )	H	N	96 - 217	96 - 217

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