PDB-7x7e: SARS-CoV-2 RBD and Nb22

ID or keywords:

Entry

Database: PDB / ID: 7x7e

Title

SARS-CoV-2 RBD and Nb22

Components

Nb22
Spike protein S1

Keywords

VIRAL PROTEIN/IMMUNE SYSTEM / SARS-CoV-2 RBD / VIRAL PROTEIN / VIRAL PROTEIN-IMMUNE SYSTEM complex

Function / homology

Function and homology information

Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / host cell endoplasmic reticulum-Golgi intermediate compartment membrane ...
Similarity search - Function

Biological species

Severe acute respiratory syndrome coronavirus 2

Lama (mammal)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.67 Å

Authors

Wang, Y. / Ye, S.

Funding support

China, 1items

Citation

Journal: Front Immunol / Year: 2022
Title: Short-Term Instantaneous Prophylaxis and Efficient Treatment Against SARS-CoV-2 in hACE2 Mice Conferred by an Intranasal Nanobody (Nb22).
Authors: Wu, X. / Wang, Y. / Cheng, L. / Ni, F. / Zhu, L. / Ma, S. / Huang, B. / Ji, M. / Hu, H. / Li, Y. / Xu, S. / Shi, H. / Zhang, D. / Liu, L. / Nawaz, W. / Hu, Q. / Ye, S. / Liu, Y. / Wu, Z.

History

Deposition	Mar 9, 2022	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Apr 20, 2022	Provider: repository / Type: Initial release
Revision 1.1	Nov 2, 2022	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Nov 29, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7x7e.cif.gz	448.2 KB	Display	PDBx/mmCIF format
PDB format	pdb7x7e.ent.gz	326.9 KB	Display	PDB format
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Validation report

Summary document	7x7e_validation.pdf.gz	725.7 KB	Display	wwPDB validaton report
Full document	7x7e_full_validation.pdf.gz	731 KB	Display
Data in XML	7x7e_validation.xml.gz	36.8 KB	Display
Data in CIF	7x7e_validation.cif.gz	50.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/x7/7x7e ftp://data.pdbj.org/pub/pdb/validation_reports/x7/7x7e	HTTPS FTP

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Related structure data

Related structure data	7x7dC 7cjfS S: Starting model for refinement 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	#256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (2) #264 - Dec 2021 SARS-CoV-2 Spike Variants similarity (1) #246 - Jun 2020 SARS-CoV-2 Spike similarity (1) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (1) #21 - Sep 2001 Antibodies similarity (1)

Deposited unit

C: Spike protein S1

D: Spike protein S1

A: Nb22

E: Nb22

F: Spike protein S1

B: Nb22

hetero molecules

107 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	73.790, 88.684, 172.475
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

#1: Protein	Spike protein S1 Mass: 21772.391 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2 Gene: S, 2 / Production host: Insecta environmental sample (insect) / References: UniProt: P0DTC2
#2: Antibody	Nb22 Mass: 13858.444 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lama (mammal) / Production host: Escherichia coli B (bacteria)
#3: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Feature type: SUBJECT OF INVESTIGATION / Comment: precipitant*YM
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 171 / Source method: isolated from a natural source / Formula: H₂O
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: 2.64 Å³/Da / Density % sol: 53.4 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: 0.1 M HEPES (pH 480 7.0), 5% MPD, 10% PEG 10000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL18U1 / Wavelength: 0.97915 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jun 9, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97915 Å / Relative weight: 1
Reflection	Resolution: 2.67→50 Å / Num. obs: 32672 / % possible obs: 99.8 % / Redundancy: 7.2 % / B_iso Wilson estimate: 45.14 Å² / CC_1/2: 0.999 / Net I/σ(I): 12.3
Reflection shell	Resolution: 2.67→2.75 Å / Num. unique obs: 1579 / CC_1/2: 0.763

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
PHENIX	1.20-4459	model building
HKL-3000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7cjf

7cjf

Resolution: 2.67→37.23 Å / SU ML: 0.3808 / Cross valid method: FREE R-VALUE / σ(F): 1.39 / Phase error: 25.2328
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2495	1724	5.3 %
R_work	0.2045	30781	-
obs	0.2069	32505	98.52 %

Solvent computation

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

Displacement parameters

B_iso mean: 58.83 Å²

Refinement step

Cycle: LAST / Resolution: 2.67→37.23 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7524	0	13	171	7708

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0029	7746
X-RAY DIFFRACTION	f_angle_d	0.5442	10532
X-RAY DIFFRACTION	f_chiral_restr	0.0449	1119
X-RAY DIFFRACTION	f_plane_restr	0.0032	1392
X-RAY DIFFRACTION	f_dihedral_angle_d	13.9945	2758

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 (%)
2.67-2.75	0.3971	140	0.3075	2249	X-RAY DIFFRACTION	87.51
2.75-2.84	0.3124	145	0.2712	2544	X-RAY DIFFRACTION	99.52
2.84-2.94	0.2895	144	0.2571	2556	X-RAY DIFFRACTION	99.89
2.94-3.05	0.293	131	0.2462	2571	X-RAY DIFFRACTION	99.96
3.05-3.19	0.3191	154	0.2444	2564	X-RAY DIFFRACTION	99.74
3.19-3.36	0.2925	132	0.2222	2572	X-RAY DIFFRACTION	100
3.36-3.57	0.2697	130	0.2166	2593	X-RAY DIFFRACTION	99.96
3.57-3.85	0.2695	138	0.202	2620	X-RAY DIFFRACTION	100
3.85-4.23	0.2318	161	0.1769	2576	X-RAY DIFFRACTION	99.93
4.23-4.84	0.1914	176	0.1535	2581	X-RAY DIFFRACTION	99.93
4.85-6.1	0.2124	145	0.1819	2670	X-RAY DIFFRACTION	99.96
6.1-37.23	0.2043	128	0.1953	2685	X-RAY DIFFRACTION	96.01

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	4.64080992405	-1.9690047371	1.23286248446	4.02939565227	-0.998319141976	4.95036407577	0.100875792448	0.308872710785	0.162097123373	-0.374494689325	0.0198320325491	-0.00471176569906	-0.126373258243	-0.116967030046	-0.075169454212	0.257168317565	-0.0551227903468	0.0367228357415	0.342377363551	0.022771318328	0.25384932919	-40.1482736894	26.579608792	26.9574791256
2	1.67191018848	0.648032922565	1.02769748273	6.0257247257	0.815788975836	1.13330137738	-0.327435578188	0.14480930071	-0.130737046336	-0.146659788754	0.241795975592	0.530442517615	-0.178495916998	-0.187549189151	0.0566914487335	0.295758751347	0.0361187982475	-0.00899601803187	0.483598832802	0.0446595278913	0.397700823767	-53.6180039886	29.9151046294	32.2766682597
3	6.319858878	-3.60556173558	-1.38541840357	4.47288424277	4.56780483657	6.16215574938	-0.0844572027377	0.152902014088	-0.444519958078	-0.0316195405517	-0.0534719948112	0.148483767393	-0.0296909557542	-0.216353736253	0.192586158246	0.201122295253	0.0706808204393	-0.0178481946895	0.206807617916	0.0294499105501	0.132787615055	-43.2884570429	18.0308340157	34.2788944802
4	4.58687756696	-2.31825312285	-0.339076311167	3.84659237943	-0.196791623674	1.77671597475	-0.0486475644546	-0.0563597296363	0.138015235921	0.148427212036	0.0740676760512	-0.174993609723	-0.0654251828831	-0.0458838700419	-0.0538088413354	0.186242685172	-0.0507278456738	-0.0107787921976	0.18729378451	-0.0118159379977	0.213432878786	-40.2967651192	14.1345875906	34.4581982974
5	5.51256710729	-3.79962076927	0.63969039112	3.82091770704	-0.87481684986	1.98513364829	-0.00103323675256	-0.176942304385	0.0919952822047	0.325908392055	-0.0789232827447	-0.341004152254	-0.0462792697495	0.325247624918	0.126202072099	0.281582382215	-0.105493660508	-0.0550670399327	0.270708759045	-0.0231507642958	0.314139608341	-24.8923361369	9.17689550187	40.0191098132
6	4.12988980901	-2.68489124369	-1.15741405005	3.11657420984	-1.16671219645	2.83341630687	0.249267088032	0.321695617504	-0.496004879778	-0.15751571029	-0.376077699317	0.608019441368	0.189147610638	-0.232945785194	0.0118323859623	0.184999546681	-0.0368450055528	0.00838584323635	0.266457144662	-0.0208382141444	0.248175363328	-44.7848627271	12.8993765802	28.9012907557
7	2.11715655106	-2.90444949766	2.85614480691	4.37619930599	-4.80932854478	5.92177736093	0.620980935189	-0.105565367124	0.43884343068	-0.557503748127	-1.19762612875	0.377880946536	0.90653527309	-0.140082995132	0.439583522073	0.362255323411	-0.0672418794138	0.00257121069001	0.36148859968	-0.0782070871915	0.323310997635	-46.8524639702	41.4813528842	38.5396529621
8	4.89972789135	2.91358997112	2.37456516907	4.88594413684	5.83253705535	7.00442428409	0.0163059325156	-0.317349207528	0.0625319114419	0.250133928561	0.169981549401	-0.457848748083	0.134410736651	0.830539347613	-0.3369455964	0.348204487325	0.00285723911362	0.0422860608391	0.550388170502	0.110447038004	0.301565744522	-14.7060599243	42.8087519418	25.0526854621
9	1.73553048817	-1.42470268494	0.468871353994	5.44093663326	3.3530067733	4.01274954561	-0.0637553963742	-0.14318503922	0.388546526126	-0.276964603082	0.123604511431	-0.287223046002	-0.884716685013	0.862331638227	-0.063034083998	0.45036146589	-0.16564576598	0.0487834524778	0.490120625043	0.0107788331517	0.41088364679	-19.6644555444	55.0431091958	26.1005037653
10	2.95629679196	0.438405571668	0.969394977036	7.02773197066	1.46421613664	0.752990093516	0.00933443695806	0.200530774604	0.173190244097	-0.186271650272	-0.00909704039037	0.280974037568	-0.376468947961	-0.367265394494	0.0666205195194	0.273817821372	0.0175972782978	0.0511792654506	0.387227523359	0.082265839072	0.230156449095	-25.7684547932	43.4103578815	14.8255131811
11	0.740774422728	0.141129658822	0.331531440746	5.43124565022	1.8670879839	1.40122187517	0.149296774574	0.199883579071	0.128240152709	-0.039408808763	-0.146394332046	0.13899888684	-0.0818325237003	0.0180076854795	0.0334559994464	0.309159181709	0.0263227800899	0.0719318023947	0.38406821985	0.0587959847603	0.238431381985	-26.1463899491	33.0365353601	13.5085160947
12	5.41487252253	3.2421746086	3.3885385828	8.92392570663	-1.59148654107	5.1624551614	0.669473793833	1.71752861076	0.194442926163	-0.879456450036	0.179468366257	-0.837053227574	-1.12765949622	0.277305272958	-0.570156505226	0.475993683897	0.0459968433805	0.156843161595	0.684968440656	0.0621417736085	0.326316319805	-13.4758153667	39.4599640948	4.17267865973
13	1.39761214088	-0.863388883542	-2.26805301188	2.48316867296	2.36271577652	6.15132467246	-0.169947168705	-0.141419106991	-0.197821924664	-0.0482934273652	-0.121945306364	0.219011007844	-0.752614390917	0.0303458920159	0.326924241215	0.441932675024	-0.0191380630729	0.0686857094137	0.338397802087	0.0207948278817	0.317282852918	-24.0126480695	50.7141286493	29.7168173442
14	0.911180736872	-2.00658916254	-0.665879616839	4.93920421649	1.3567121941	0.768675736154	0.24586677139	0.261231932016	-0.0556872277266	-0.25670299291	-0.26644325829	-0.163806763401	0.0088920496933	-0.21413856697	0.00632661954909	0.297056407434	0.0581278884733	0.0806090485893	0.427792540523	0.022458801221	0.231945301257	-16.4652046476	10.9105045309	2.28621012335
15	3.52271504221	-0.862775942408	0.353971613498	0.971916941539	-0.870349376765	0.922248851303	0.17726258498	0.858038289694	-0.250012978405	-0.367447694742	-0.156053996419	-0.239492406758	-0.0160861201011	-0.591797769199	0.299755765372	0.487549045028	0.133758975658	0.111249274131	0.436395491007	0.0103868271038	0.281127164897	-13.5794204663	6.13470571709	-1.28365377638
16	5.81331266836	0.251289464499	-2.17694416884	3.0727531042	-0.521976556428	1.20252688423	-0.225372950373	0.514873721294	-0.482797576823	-1.55055927179	-1.06091192397	-0.123856289668	0.307872488163	-0.25805916341	-0.497726522537	0.622915062684	0.994139034888	0.423627349662	0.680679060435	-0.121871123265	0.156254891923	-23.1349278864	27.2542100362	-3.1820881875
17	6.60588085952	1.1967949865	-3.5999684139	3.54863761279	-2.19413363376	5.68371540698	1.12548511847	1.86806057299	1.49741476941	-0.801874184518	-0.383167888278	0.147288385878	-0.0422783541673	-0.98841205996	0.350762356833	0.721471445251	0.344817818353	0.237394769263	0.801506920324	0.182609631407	0.52191062807	-12.7798829986	19.8673131397	-4.38292270645
18	6.31940812412	1.2043440769	-0.678805943893	1.96163772606	-1.01785046452	3.74039745018	0.304525074484	0.612502675714	-0.736806168849	-0.704449040885	-0.624236435329	-1.23793272243	0.10348846557	0.107490759282	0.384767969253	0.391742227045	-0.0312620658146	0.126680983999	0.236177244531	-0.00622330172383	0.377321396532	-7.53076077821	0.266402493084	2.78938971005
19	7.35920364069	-0.238137381634	-3.26728070519	8.73851016176	5.45483802358	9.09743399592	0.55328038501	-0.494724030489	-0.0966206570735	1.14862100664	0.171577720994	-0.359204868852	1.50334691489	-0.03537521517	-0.536007509291	0.370584476499	0.028666307338	-0.080254820216	0.478063400886	0.139572852457	0.405286275775	-4.18942921863	4.86882011815	30.0452037532
20	6.64094700618	1.00260675857	-0.712219527064	6.03550677166	-1.18934619911	0.511850957518	0.633828889644	0.262415513697	0.366153665648	-0.682875428371	-0.450100028826	-0.0568231576144	-0.714418680995	0.309993846538	0.0520027345475	0.364490381769	0.0151398248024	0.142314189395	0.400843678178	0.0139060414725	0.221163021619	-0.523386803579	2.68444761772	5.10799487763
21	3.17197652393	1.45695406701	1.43552669209	3.28452241608	-1.41689219123	3.31878856563	0.219405290479	-0.345814200616	0.267688363991	-0.0886211568134	-0.314809019085	-0.50264497174	-0.380652926736	-0.248250671275	0.227250638659	0.165133948205	-0.0483589822209	-0.0243751577617	0.399854678005	0.0280851948986	0.403021539502	1.20633924065	9.26949414936	23.5195920187
22	6.67744217101	-2.93991339996	-1.90864921244	5.17593133257	5.51141223121	8.27617924755	-0.320006071471	0.0944518965589	-1.55333852311	0.699670606166	0.921335438438	-0.700689447012	0.644671381458	1.37702387572	-0.585624970039	0.32124774605	0.0820470978397	-0.0596558564709	0.790069043401	0.0514779663581	0.902232953537	11.4842125697	2.0727067128	19.2696025126
23	2.45326177185	1.02367826313	-1.79941303213	0.416899584336	-0.723663862405	1.34207008325	-0.409960430783	-0.146951447968	-0.0894127975532	0.896189465499	-0.29158511118	0.192376613243	-0.182930125954	-0.103840724381	0.636118621806	0.431056568375	0.0513078114339	-0.0874857896128	0.330734223133	-0.0281680010111	0.550244897421	9.39970351661	18.9793861044	23.1519360468
24	0.310138271363	0.197802349649	1.42154624665	5.81918761767	2.60542882336	7.33459523751	-0.0131432164211	0.137402960677	-0.164615777051	-0.621014043739	0.181339358	-0.360357321353	-0.315565276766	-0.0362406999717	-0.347634871472	0.290512807489	-0.0335317181096	0.0155778913351	0.256907212746	0.0212894760669	0.418898122987	3.34478898774	13.4439645959	16.6671766314
25	4.04341803017	-4.8949075075	-0.127487219847	6.09556624182	0.918835604906	5.13614250688	0.353155537587	0.376983839161	0.248675930051	-0.843599442147	0.283814825135	-2.21910353901	-0.272689186072	0.581485009663	-0.598865135537	0.360163569222	-0.0339181419151	0.125343108672	0.499072710413	-0.099301469744	0.746738237219	7.69992193192	3.51718257341	6.12034277362
26	4.89060018109	-4.06238191747	-4.74764495013	3.48556715859	3.73673875819	5.00878750493	0.0476342822866	-0.454638659532	-0.134141307562	-0.197788289814	0.124001179968	-1.08536076603	-0.33397833529	1.03337756442	-0.77743683579	0.289390148964	0.0483320081089	0.0409520787336	0.450543485062	0.15306132565	0.584238606154	4.82416068261	5.96800372495	24.8445985977
27	0.101778118203	-0.0506459393841	-0.29771844921	5.62769671893	1.76503417366	2.14470798709	0.288633278094	0.425554233986	0.709519356356	-0.478132522444	-0.955907595474	-0.273644462479	-0.671613434489	-1.66643469921	0.718927536249	0.502730121861	0.15839080196	-0.161260168761	0.838924611486	-0.0318385325613	0.703578934677	11.1624165953	18.166807189	32.5699002296
28	6.99976165699	3.75661772959	3.38821864899	6.87962773331	4.53393683366	3.19327970973	0.154745106576	0.072268635873	-0.220309859885	0.0152297177803	0.653099421128	-1.59314435664	-0.505963931683	0.345333721614	-0.858445486412	0.303015597335	-0.0367169685795	0.0451376929293	0.575167936	0.0915661586071	0.682348007863	6.9120561821	4.51784485525	29.430434135
29	6.05107460298	-0.276055508866	2.8183266962	5.22467447831	1.1962764347	3.39213699299	-0.249852649862	0.0825366195798	-1.09800847812	-0.121401205352	-0.301681289289	-0.304040752049	0.152835504194	1.02061471599	0.327096040163	0.212037030391	0.0194124457036	0.170221116961	0.301450903004	-0.0486814499702	0.523778420616	1.69943804141	-1.78963809897	8.66497343577
30	1.9830982583	2.37488969994	0.0082706004148	8.01314464299	-3.16556415162	2.07606277696	-0.436752064779	-0.710276299325	0.688719306176	-0.0171682448264	0.0231921585144	1.68291495264	-0.255057577661	0.0747228694674	0.427665690949	0.657284939301	-0.00781588689488	-0.0764972662551	1.09484687189	-0.183226290261	0.822880077659	-20.4821916865	16.688886702	52.795614206
31	5.21288607498	-0.473800033079	-1.2815916597	5.47534167504	-0.761122095201	2.12971913338	-0.35678268751	-0.905635458295	-1.19527997604	2.0502205551	0.63104954523	0.220894084418	-0.351067966498	-1.07428981656	-0.233289550978	1.11359556419	0.189426546544	0.0725741666851	1.27554816798	-0.0185366534051	1.13827949127	-19.846362083	22.2781792848	56.0124461999
32	0.670274571844	0.265275315467	-0.578664141407	0.183067127103	-0.295419424172	0.527860522114	0.4578492983	-0.692113648229	0.292785471879	1.2487602568	0.748103816163	0.486433950571	-0.27086284259	0.454137761238	-1.11473701755	1.72568225393	0.485414536262	0.17751295025	1.80183329817	-0.393338734192	1.20475213989	-15.5789874977	29.1717460684	63.9698912738
33	3.08048643424	0.674681490357	-0.532426940799	3.95389148828	-0.95813300438	4.69534219454	-0.0846724138017	-1.39614466086	0.975073279752	1.21183574341	0.622813955545	-0.0147877707522	-1.09981982146	-0.133499757589	-0.185313170223	0.913241859241	0.29435158821	-0.0449761483835	1.10859303731	-0.40514890573	0.850168078808	-8.02075458719	26.8192324805	50.5667595039
34	3.23016705139	0.00933626968485	-0.914070974368	3.89339024932	-0.507018550105	6.00959353687	-0.204392452334	-0.749926982447	1.05651771567	0.454633757571	0.117459653223	0.143562386635	-0.633950578989	-0.390981271884	-0.15090554234	0.460285989063	0.138878991554	-0.198225272502	0.62540993514	-0.248062969909	0.689674916048	-4.41665300953	23.8746266271	38.171661982
35	4.35226399595	-0.256908310934	2.08161815033	5.88507861283	5.61516653827	6.59403628788	1.13391389998	0.0280943055576	-0.76159430099	0.0790204256843	1.22445476208	-0.6376799613	-0.344978492505	0.127979717975	-2.16186385991	1.22676691416	-0.0409460094486	0.271132486016	1.09203483202	0.237876822337	1.77185733014	-29.7433758327	34.210157076	60.0950203939
36	7.45398947875	-5.26969868538	-4.16026873242	5.39835738811	2.63713211386	3.88319607689	0.840743384099	0.281520996641	0.378847591655	-0.415429055141	-0.410372985638	-0.575649514172	-0.210580217668	0.0973454570778	-0.156652670983	0.322781744743	-0.0370314585055	0.117345777104	0.180918405529	0.00628555695063	0.438628429841	-14.7605612814	-1.79478913428	15.9037977136
37	5.0700314825	-1.30540239527	-1.80150806314	1.78405599677	0.568191226734	3.59206529592	-0.235688256964	-0.0568141777384	-0.42897356095	0.0397966177539	-0.0224530560775	-0.187207412715	0.467997847657	0.171634323875	0.220986377704	0.318146593786	-0.0204402358458	0.0621944703283	0.211600847832	0.0275510939147	0.349575086306	-17.702136839	-7.28831033398	23.4061980283
38	6.47253067101	-2.24660565041	7.69037754521	7.89157730455	-5.06623965843	9.98319548387	0.712361773758	0.482904937172	-2.76266175906	1.30516255807	1.08972188918	0.256400179816	1.82919228828	-1.14902676124	-0.810653638448	0.918485696627	-0.157513117884	0.259363801497	0.662665429015	-0.148496307021	0.930081299268	-33.497243142	-6.1818432398	33.2069209954
39	4.47059859762	-3.37790565968	6.03092277191	4.83361993412	-5.74608083639	8.78520549929	-1.08904953711	-1.4642457399	-0.570470774128	0.384956502272	0.768403631852	1.52740039991	1.448514665	-1.42336130665	0.0462243996031	0.814102934925	-0.129357354394	0.27324657048	0.723163533988	-0.0453936848027	0.70007168011	-28.7899418496	-9.46746064646	21.4914466952
40	4.5351585536	-5.74353297203	1.48210437245	8.15939034385	0.697393425893	8.41866090659	-0.144236224403	-0.050285666282	-0.569470971333	-0.371662836931	0.018163216681	-0.182984928976	1.09044162773	-0.111159539245	0.0900436415977	0.35340108689	-0.0239373413558	0.124618719158	0.199042084858	-0.0100364897965	0.627783175033	-9.75020992148	-8.03632038645	11.7373677598

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'C' and (resid 334 through 358 )
2	X-RAY DIFFRACTION	2	chain 'C' and (resid 359 through 393 )
3	X-RAY DIFFRACTION	3	chain 'C' and (resid 394 through 409 )
4	X-RAY DIFFRACTION	4	chain 'C' and (resid 410 through 459 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 460 through 494 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 495 through 516 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 517 through 527 )
8	X-RAY DIFFRACTION	8	chain 'D' and (resid 334 through 353 )
9	X-RAY DIFFRACTION	9	chain 'D' and (resid 354 through 393 )
10	X-RAY DIFFRACTION	10	chain 'D' and (resid 394 through 421 )
11	X-RAY DIFFRACTION	11	chain 'D' and (resid 422 through 494 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 495 through 507 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 508 through 527 )
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 1 through 84 )
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 85 through 101 )
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 102 through 111 )
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 112 through 121 )
18	X-RAY DIFFRACTION	18	chain 'A' and (resid 122 through 130 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 1 through 9 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 10 through 19 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 20 through 41 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 42 through 53 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 54 through 61 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 62 through 84 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 85 through 92 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 93 through 101 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 102 through 113 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 114 through 123 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 124 through 130 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 334 through 349 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 350 through 373 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 374 through 393 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 394 through 442 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 443 through 516 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 517 through 527 )
36	X-RAY DIFFRACTION	36	chain 'B' and (resid 1 through 19 )
37	X-RAY DIFFRACTION	37	chain 'B' and (resid 20 through 101 )
38	X-RAY DIFFRACTION	38	chain 'B' and (resid 102 through 111 )
39	X-RAY DIFFRACTION	39	chain 'B' and (resid 112 through 121 )
40	X-RAY DIFFRACTION	40	chain 'B' and (resid 122 through 130 )

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