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- PDB-7xa7: Crystal structure of SARS-CoV-2 receptor-binding domain in comple... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7xa7

Title

Crystal structure of SARS-CoV-2 receptor-binding domain in complex with intermediate horseshoe bat ACE2

Components

Angiotensin-converting enzyme
Spike protein S1

Keywords

VIRAL PROTEIN /

complex

Function / homology

Function and homology information

Hydrolases; Acting on peptide bonds (peptidases) / peptidyl-dipeptidase activity /

carboxypeptidase activity /

cilium /

metallopeptidase activity / Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface ...
Similarity search - Function

Biological species

Rhinolophus affinis (intermediate horseshoe bat)

Severe acute respiratory syndrome coronavirus 2

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.31 Å

Authors

Tang, L.F. / Zhang, D. / Han, P. / Qi, J.X.

Funding support

China, 1items

Citation

Journal: Int J Biol Sci / Year: 2022
Title: Structural basis of SARS-CoV-2 and its variants binding to intermediate horseshoe bat ACE2.
Authors: Tang, L. / Zhang, D. / Han, P. / Kang, X. / Zheng, A. / Xu, Z. / Zhao, X. / Wang, V.Y. / Qi, J. / Wang, Q. / Liu, K. / Gao, G.F.

History

Deposition	Mar 17, 2022	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Dec 21, 2022	Provider: repository / Type: Initial release
Revision 1.1	Nov 29, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	7xa7.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb7xa7.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	7xa7.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xa/7xa7 ftp://data.pdbj.org/pub/pdb/validation_reports/xa/7xa7	HTTPS FTP

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Related structure data

Related structure data	6lzgS S: Starting model for refinement
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 (1) #264 - Dec 2021 SARS-CoV-2 Spike Variants similarity (5) #246 - Jun 2020 SARS-CoV-2 Spike similarity (5) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (1)

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Assembly

Deposited unit

A: Angiotensin-converting enzyme

B: Spike protein S1

C: Angiotensin-converting enzyme

D: Spike protein S1

E: Angiotensin-converting enzyme

F: Spike protein S1

G: Angiotensin-converting enzyme

H: Spike protein S1

hetero molecules

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

G: Angiotensin-converting enzyme

H: Spike protein S1

hetero molecules

defined by author
Evidence: gel filtration
95.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Angiotensin-converting enzyme

B: Spike protein S1

hetero molecules

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

C: Angiotensin-converting enzyme

D: Spike protein S1

hetero molecules

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

E: Angiotensin-converting enzyme

F: Spike protein S1

hetero molecules

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

Unit cell

Length a, b, c (Å)	63.943, 130.849, 564.829
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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Components

#1: Protein

Angiotensin-converting enzyme /

Mass: 69714.430 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Rhinolophus affinis (intermediate horseshoe bat)
Production host:

Escherichia coli (E. coli)
References: UniProt: A0A7D7FA76,

Hydrolases; Acting on peptide bonds (peptidases)

#2: Protein

Spike protein S1

Mass: 25122.336 Da / Num. of mol.: 4 / Fragment: Receptor binding domain
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Severe acute respiratory syndrome coronavirus 2
Gene: S, 2 / Production host:

Homo sapiens (human) / References: UniProt: P0DTC2

#3: Chemical

ChemComp-ZN / ZINC ION

Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn / Feature type: SUBJECT OF INVESTIGATION

#4: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE /

N-Acetylglucosamine

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₈H₁₅NO₆ / Feature type: SUBJECT OF INVESTIGATION

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

#5: Water

ChemComp-HOH / water /

Water

Mass: 18.015 Da / Num. of mol.: 42 / Source method: isolated from a natural source / Formula: H₂O

Has ligand of interest

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.23 Å³/Da / Density % sol: 61.95 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop Details: 0.2 M sodium acetate trihydrate, 0.1 M sodium citrate pH 5.5, 5 % (w/v) PEG 4000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NFPSS / Beamline: BL19U1 / Wavelength: 0.979 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 23, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.979 Å / Relative weight: 1
Reflection	Resolution: 3.3→50 Å / Num. obs: 69914 / % possible obs: 96.5 % / Redundancy: 8.9 % / B_iso Wilson estimate: 86.59 Å² / R_merge(I) obs: 0.218 / Net I/σ(I): 8.8
Reflection shell	Resolution: 3.3→3.42 Å / Redundancy: 8.3 % / R_merge(I) obs: 1.345 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 7015 / % possible all: 99.2

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Processing

Software

Name	Version	Classification
PHENIX	1.19rc3_4028	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6LZG

6lzg

Resolution: 3.31→40.28 Å / SU ML: 0.4338 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 26.1561
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2537	1993	2.86 %
R_work	0.2328	67665	-
obs	0.2333	69658	96.08 %

Solvent computation

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

Displacement parameters

B_iso mean: 90.55 Å²

Refinement step

Cycle: LAST / Resolution: 3.31→40.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25740	0	60	42	25842

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0019	26536
X-RAY DIFFRACTION	f_angle_d	0.4871	36032
X-RAY DIFFRACTION	f_chiral_restr	0.0382	3740
X-RAY DIFFRACTION	f_plane_restr	0.0046	4660
X-RAY DIFFRACTION	f_dihedral_angle_d	4.073	3500

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 (%)
3.31-3.39	0.3606	140	0.3539	4740	X-RAY DIFFRACTION	95.05
3.39-3.48	0.3729	143	0.3159	4855	X-RAY DIFFRACTION	99.62
3.48-3.58	0.3199	147	0.2981	4982	X-RAY DIFFRACTION	99.77
3.58-3.7	0.3012	144	0.2845	4893	X-RAY DIFFRACTION	99.62
3.7-3.83	0.328	147	0.2731	4971	X-RAY DIFFRACTION	99.44
3.83-3.99	0.2997	146	0.2543	4952	X-RAY DIFFRACTION	99.18
3.99-4.17	0.2382	144	0.2518	4886	X-RAY DIFFRACTION	98.69
4.17-4.39	0.2428	143	0.2304	4882	X-RAY DIFFRACTION	97.86
4.39-4.66	0.2241	145	0.2162	4891	X-RAY DIFFRACTION	97.45
4.66-5.02	0.2143	143	0.2096	4859	X-RAY DIFFRACTION	96.68
5.02-5.52	0.2779	143	0.2181	4835	X-RAY DIFFRACTION	96.16
5.52-6.32	0.2731	143	0.2342	4870	X-RAY DIFFRACTION	95.14
6.32-7.95	0.2053	140	0.2069	4751	X-RAY DIFFRACTION	92.32
7.95-40.28	0.1804	125	0.1695	4298	X-RAY DIFFRACTION	79.75

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	1.7081241176	0.0602438140339	1.20849960888	0.161698057814	-0.154314701458	0.31470815964	-0.0501446895152	0.29897183228	0.0623000447496	-0.241538164202	0.0528948699439	-0.160246747456	-0.238887188818	0.258972791482	0.00693390657753	0.849003261884	0.00732658231688	0.180745750514	0.941893157578	-0.0691255188208	0.591300168626	19.6141763742	20.6571019406	34.5641859578
2	1.06049147986	0.206610278295	0.251771711263	2.02221119515	0.012239022623	2.07656952946	0.0677981835765	0.1120878864	-0.0977356647399	-0.569147359157	0.0510508683688	-0.42383317952	-0.0344441420148	0.0898031523829	-0.109457028936	0.521773429057	0.0531308243932	0.15497425519	0.711864639201	-0.0881583891442	0.442434784322	24.8209228941	7.24057080621	50.6817068475
3	0.904270535945	-0.338588928555	0.742818271461	1.96087478424	0.875826376149	2.69239199256	0.0969418787994	-0.118845628926	-0.0271416211211	-0.0419673925028	0.0474595308853	-0.169578835523	-0.140728934259	-0.423817688378	-0.149863707328	0.502114015542	0.0187360514362	0.0736222118864	0.657745435219	-0.0373995481791	0.386550365604	23.8460890794	11.9809448054	59.6906081404
4	5.63275373314	-0.493358401565	1.05118324311	0.240872803355	-1.20070124268	5.56652782247	-0.162055865479	1.51645499166	-0.6927894784	-0.264793840551	-0.270898841195	0.310082990508	0.491840506456	-0.171754118242	0.584488542052	0.962231570121	-0.0231093539317	0.0472026613829	1.16615614599	-0.212372592234	0.562720227162	-17.0919835411	-0.516535339272	10.5719989758
5	2.07310078407	3.40816110125	1.51088117959	2.1379601258	-1.64880627808	4.41805192984	0.383184984416	0.387267816717	-1.51640408722	0.321396855166	-0.508627542939	0.104477333869	1.05082687504	-1.46580950301	-0.18234330624	1.26988773071	-0.139422225657	-0.0329714472723	1.14777549818	-0.40339247814	0.938898295607	-21.6326182265	-9.38867077261	21.2391315618
6	2.02395495917	3.16374377569	1.15158279115	2.20063510445	-1.80598337257	4.11787149249	-0.0735849544504	-0.138574281142	0.0695436451268	0.848563334202	-0.851247375267	-0.108069451697	0.246213048044	-0.539660831996	0.360932512306	0.999685434828	-0.0372526311833	0.0805856010409	1.27239823196	-0.485010447292	0.314532748764	-13.6419094276	4.38320423538	21.9166876103
7	6.08504733756	2.00007711348	3.39649175468	4.28079055481	-0.707394746566	2.79088925798	0.456658604896	0.19985425888	-0.303024501592	-0.016651431887	-0.552129474718	0.78637599882	-0.236813643996	-0.378574022332	0.106824718148	0.806383008608	0.0499274830741	0.0352024218189	0.922478844639	-0.279223093279	0.462772028578	-14.7010219168	5.00369730073	24.3676756436
8	0.263807629982	0.532289615782	0.737151397464	0.669380059877	0.189656811159	1.61202160394	0.207904353465	0.14631996323	0.0629097480913	-0.114906616375	-0.181308170968	0.0884684178135	-0.127259830255	0.123948112801	0.0311443474748	0.794235593684	0.0458519520231	0.075316650466	1.08523337732	-0.0841104034615	0.434202788065	-7.95477979467	16.0777400678	21.2268953187
9	9.21455830919	7.10110923426	5.96012444276	9.93414545787	4.65410460475	3.8627498996	-0.642802754191	1.3580173851	-0.801972641576	-1.76792309487	-0.104358438618	0.845934311073	-1.20304687202	0.997594871965	0.741150465726	1.30831233875	-0.148638840846	0.294469074656	1.17238452358	-0.3943242194	0.86970570196	-33.6108864601	-5.58039086251	11.691375979
10	0.317004206793	0.512633663814	-0.0232866013232	1.45835261637	-1.29123232135	1.03902300657	-0.206908098194	-0.397123129382	-0.200466916987	-0.161503079403	-0.105017653303	-0.720150143162	0.3448002848	0.635420042263	0.352065330611	0.650572161596	0.222618119575	0.0599192427722	1.36745580933	0.0105462746002	0.89280556456	2.09069783905	69.9835896787	106.87818423
11	2.67718424973	-0.0523508238543	0.962363846054	2.33282435291	-0.712724537967	1.69319085626	-0.223015097997	-0.13937080367	0.0237125983949	-0.397401867726	0.0078932852887	-0.0254468194388	0.154291518787	-0.109028839304	0.198320643057	0.630847364308	0.0492149785515	0.0871021523728	0.752901329501	-0.0881921097562	0.347638487122	-7.04883492554	87.2990564249	85.826291693
12	1.86934329001	0.909931128837	-0.793224268351	3.72823870709	-1.88029251187	1.31789560823	-0.154939724543	0.0645033125398	-0.0820142763813	-0.349025767361	0.219211047468	0.333607619813	-0.0764829362313	-0.329531602096	-0.120473182181	0.56078551003	0.0562155196728	-0.0756676373087	0.720579878265	-0.146421122832	0.407758747056	-27.9821815846	80.6281077195	90.0723039378
13	6.94228629687	-0.449371733063	2.42723780441	3.63417124001	-0.634757207844	3.86506215562	0.00602863949845	-0.747606761717	0.727946252874	0.0655041600247	-0.0660719725087	-0.125131460818	-0.0893580441596	0.101107943861	0.145929889374	0.359424935259	0.0575238070084	0.0651941833545	0.921274713266	-0.0914418169856	0.465628302994	-21.7588563286	73.4292405805	103.983768078
14	1.02719799974	0.801581598393	-0.288867162182	2.62852600791	-0.110132798469	1.00930266522	-0.162469628741	0.107531681546	-0.0296101500038	-0.688935708797	0.008582452883	0.0293739699631	0.0656573004266	-0.0207868033126	0.153484543045	0.620172142304	0.0487170402329	0.0156831789851	0.891070023106	-0.125787172523	0.359953580827	-13.3771232702	81.4554695646	84.4962993213
15	1.57514606	0.61955450558	-0.65079903826	3.33899066081	-1.18239256942	2.52667027931	-0.286207336375	0.445132126631	-0.251606696582	-1.01185746214	0.110929059197	0.0192561468956	0.561954132364	0.0968428445842	0.176189125178	0.792633639848	-0.0198160148687	0.0319693469935	0.693669619317	-0.15743890719	0.438279288939	-18.5753332227	70.0692205143	78.9467979256
16	0.287468102063	1.37651505999	0.765886047666	7.95543221847	1.46327758183	4.44511472462	-0.15595931417	0.0736469419205	-0.24848765736	0.518957976685	-0.416697595096	1.64792848122	0.299906382403	-1.12231885318	0.49936226499	0.591547669581	0.130312560151	0.219017351479	1.44653087686	0.161523839129	1.22722161543	-22.485515679	38.0706027157	128.584168054
17	2.7605933083	0.314931684615	-0.43751668164	3.84369230742	-0.402475940828	2.39880416762	-0.22078422318	-0.418737248324	-0.429407981249	-0.155967739248	0.0988881099448	-0.807464615857	0.569306998938	1.05213889827	0.14406315823	0.647835188527	0.233946586482	0.0651176365	1.15483605059	0.163097164411	0.663709355821	-5.77686341562	47.7191576236	119.938548132
18	2.9939991063	0.369427557656	-0.368879799036	3.93064775063	-0.484562914168	2.70050030715	0.0304933948736	-0.419622961586	-1.31760497859	0.453375659181	-0.0981454480876	0.0798212096544	1.08399737161	0.182222857054	0.14476909472	0.860761310624	0.191007138608	-0.0234738520123	1.06500556231	0.186796951131	0.959885724044	-20.1694846988	32.3262316351	128.987048027
19	3.10257136342	-0.25232551111	-1.00815558546	2.56166270282	-0.345302188227	3.143896801	0.0257272362038	0.852369676361	0.111939931028	0.0860198397655	-0.0133886439498	-0.367105331248	0.199644694414	0.268810114462	0.0290208954801	0.40076153014	0.100381223175	-0.0604473772645	0.976776332805	-0.186099938823	0.801982733875	29.3952449329	-9.42846504281	98.1039089855
20	1.94616526815	3.00876736925	-1.32328664652	4.91322573424	-1.64397785583	1.20240174995	-0.135790241339	0.117709602891	-1.03723214264	-0.141238373442	-0.215165119502	-1.19151312633	0.214393844746	-0.236765816032	0.383715849676	0.546161001318	0.112201191554	-0.0363334179517	1.2265862112	-0.213069997603	0.982316754599	31.4000449825	-19.64363019	108.609064506
21	0.377945568543	0.00753993202779	-0.67989523194	3.30321477358	1.50386291781	3.36910684382	-0.23197371011	0.983561773537	-0.0885009424071	-0.392706867347	-0.364073495713	0.91023975011	0.0515026326403	-1.42917573894	0.696779203547	0.654870879596	-0.0235817564429	-0.00616089220586	1.36367135688	-0.344078679748	1.01343776611	4.40744292077	-29.1468586334	118.041954944
22	0.975569950011	-0.240690852843	-0.930514325147	4.037638946	1.88722430291	4.52854723972	0.279664310662	-0.0719316856899	0.0463654460498	0.0141068703086	-0.270282992539	-0.15096863218	-0.199822746094	0.316881885611	0.00617360233514	0.414228844569	0.00313670627129	-0.130776611813	0.832268545201	-0.0641159426871	0.39111080465	22.3037901325	-15.7009801664	130.301317078
23	1.19261604476	0.102514961043	-0.398914175093	1.57530714868	-1.35178552524	1.92997049465	0.170631995783	0.0947400336807	0.10740105562	0.0389742628399	-0.0264451857822	0.606734708963	-0.0453293223599	-0.708374250029	-0.143479347644	0.476143898816	0.0450793344228	-0.000911515564079	1.1990156645	-0.32672334564	0.772370587676	9.0065605639	-7.93719608902	121.044254562
24	2.60420604598	2.13998177282	-1.63958127026	2.68371245401	-2.34016925633	3.04084539799	0.285606647064	0.0498296652702	-0.126303890988	0.440775391093	-0.200948586633	-0.146706271487	-0.307770494898	-0.113180959055	-0.0882064670804	0.460169108765	-0.016055025254	-0.0387524331673	1.05863127272	-0.190633969362	0.669624171619	16.8763479517	-2.5361506758	132.436261678
25	5.11735159136	0.971181027787	-1.82522389887	6.42825528024	-0.0961016099997	4.82975947196	-0.488867689032	0.845826012992	-0.628356574989	-0.308231913743	0.230483454179	0.395432270027	-0.687309212786	-0.779983353799	0.247624704772	0.518561613985	0.0490162670848	-0.0188948132372	1.15098567159	-0.160045607733	0.705300971771	31.6138444518	19.838964383	79.0461744035
26	7.74401115026	-1.67542622465	-0.817041881269	7.90659183142	-1.68689101577	6.19382170409	-0.319279325561	-0.218749620524	1.35874368126	0.123965752661	0.208532130057	0.529549392116	-1.45038588869	-0.528693998968	0.0282633689248	0.802941219025	0.149415497494	-0.124951680217	0.831918062354	-0.154669194842	1.10757367603	32.1014388849	31.6187437251	85.3940749805
27	4.10813698247	1.33074117662	-0.840695030946	9.57638210403	-1.35002793331	6.7047677243	0.089733452916	-0.0113470081464	-0.0331196599766	0.502736768936	0.110055664849	-0.576152181441	-0.684962138565	1.01219663212	-0.240100696018	0.414901098369	-0.0635094004647	0.0286912609479	0.728016638038	-0.168073706778	0.58347566085	36.5799213245	17.8498756453	91.738999711
28	1.69169199404	1.07845576476	-0.951135970184	3.13619419918	0.890560267972	4.69214189604	0.0666675563515	-0.450521257362	-0.101695892422	0.00792533626771	-0.0992406597732	-1.97678091447	-0.675338357409	1.31553769234	0.134611347169	0.433926364375	-0.0429360368194	-0.187955884103	1.27142860188	-0.214717346049	1.15265537142	43.2529106965	18.2463455955	92.9245385824
29	2.17390498154	4.17693725917	-0.482892948746	7.79736027925	-0.978489696582	4.09882936091	-0.156970563709	-0.06231387591	0.352526734638	-0.35023482464	0.391426753461	0.137571163882	-0.104367437183	-0.228261128905	-0.0668057229318	0.425495763813	0.228029583505	0.0226416890127	0.789826353665	-0.105354136084	0.42015595421	31.6359005971	9.04614114047	88.3547677968
30	0.142999981474	0.947378775483	-0.0950050944125	6.06480491999	-2.04351994896	4.40362632549	-0.309046386555	-0.0959589481994	-1.04598764013	-0.385609394412	-0.39707119649	-1.81471402966	0.33880861018	0.904441155654	0.418727377986	0.29466400198	-0.0740830335782	0.0795942741338	1.15634404003	-0.0396920840811	1.23750790444	49.6299651866	5.5892798044	88.4430212744
31	0.53544609833	-0.765864807872	0.567426758891	8.10108854295	-2.87627503613	4.44311813133	-0.171570143131	-0.275528354694	-0.411411257867	-0.95378563397	-0.543419975868	-1.65331456276	0.954307434171	0.779240135187	0.341726646277	0.59075634436	0.169530668094	0.141316773998	1.15151141921	-0.191050579468	0.912064956355	45.9861958873	-5.62424057307	89.7538383634
32	0.981294175332	-0.880004418331	0.222007982407	8.04688871187	-2.64542919578	4.43933756509	-0.195769142063	-0.664746686265	-0.223122318944	-0.0715287683473	0.518531149624	0.418256163805	-0.501345774918	-0.703159548729	-0.377980812523	0.356941009046	0.157903994526	-0.0344832299694	0.989009230882	-0.127349488985	0.622823043492	28.8816051031	13.479508667	90.3604192286
33	5.61589542954	-6.14917423951	-0.0739893767019	9.90410392894	-2.43263330282	5.53621518906	0.376187887933	0.630249646356	0.38289917518	1.06821500187	-1.24051733942	0.668387998569	-0.779739832789	0.807910230676	0.832683708954	1.16809482356	0.111288157955	0.0589238421817	0.931693884797	0.148045140213	1.22236071157	41.3019339544	38.8119466697	78.7648591573
34	2.0678579782	-1.4329224323	2.78327192866	6.83203157011	-3.17640660406	4.21821495485	-0.500956351699	-0.0279771896799	0.386956402557	3.88478704498	0.320536360468	-0.849189420586	-1.39209126271	-0.247276795142	0.348909625328	1.59876552423	-0.129759349956	-0.0496546531307	1.12478967276	-0.217993942268	0.72446520684	30.4799368086	80.4770334582	40.2976513641
35	1.62636790583	1.17871411226	-0.42811580133	0.860391202722	0.244306844247	1.11868467255	-0.070004010266	-0.215773827247	0.133243346447	0.175633652804	-0.326536430441	0.185617365951	0.272880408046	-0.333002486415	0.443747494217	1.0653514388	-0.00036469616191	0.0470043967475	0.884235802695	-0.120167810657	0.620490974069	18.5012125697	78.215866111	34.863768014
36	1.92655632184	0.510672796439	0.279377230161	4.12647903382	1.60742370014	0.977725249765	-0.0677326801335	-0.496530959225	-0.0813084447973	1.48822700231	-0.114433648119	0.240301361447	0.448496972727	-0.560815852673	0.374290836972	1.20262878829	-0.0903325428632	0.240890415099	1.04052804146	-0.0970452097651	0.573144829001	8.45971140644	54.9972251752	21.5405335123
37	1.83159494351	0.688678147873	0.373113228947	4.39182324598	1.56540406422	0.701995610518	-0.359238545795	0.17735561217	0.255123327846	-0.204124601213	0.186682816166	0.193801615611	-0.406026863498	-0.111031729169	0.0857779625061	1.20151216504	0.0762699283761	-0.0215095759944	0.861775516191	-0.0117461412895	0.406543500454	22.8471855661	70.7064879846	8.53629032912
38	2.31000595884	-0.657887592185	0.849853772123	1.96745544074	0.743642851852	2.91401024201	0.034645516763	0.10294586764	-0.274801543546	0.566396144198	-0.222998668741	0.0458152237912	0.629743145102	0.0743266490648	0.167700250831	1.05989146488	-0.138561970608	0.0613224624273	0.82677793171	-0.045108917422	0.50822130998	31.7831618814	48.184292211	15.3052406945
39	2.70235594246	-0.62593317148	-0.146587197189	2.6234401751	0.658263588264	3.09357463413	-0.0896831956184	-0.953153905574	-0.0437526218664	1.04181040399	-0.490081566959	0.220339173583	-0.534703250521	0.599126401251	0.606089176088	1.4591288025	-0.0742653548325	-0.0655397248206	1.1274627067	0.0149469147465	0.528270173394	37.9338692917	60.1029676345	33.2251469827
40	2.14371102316	-0.424119563291	0.346789463317	2.39628772349	0.193962508368	2.11002232708	0.02444476181	-0.190115250299	0.0576234826698	0.460913895255	-0.00227206475229	-0.459827000311	-0.14664551609	0.280191188458	-0.0279339402671	1.24973398699	-0.0859923773203	-0.240516344275	1.10047082	-0.0596839046955	0.451051283023	41.4813532871	60.183520302	19.1114056999
41	0.977960980242	-0.29795567185	-0.902293368167	1.89654433092	0.84138406689	1.55758318004	0.149405604404	0.0847061292942	0.225167430499	0.0298563442652	-0.286728954093	0.214343810842	-0.249272661836	-0.451002691781	0.151907945888	1.13573120312	0.0441286024268	-0.00210193267327	1.09776743178	-0.180924142875	0.489265603773	15.0866878689	62.0791028698	10.9875850044
42	3.05396344859	0.0513055167455	1.08174496781	1.94721635783	-0.288984996752	1.54209055495	-0.0870844651795	-0.219704026607	0.112685788742	0.644393931901	-0.265695832346	-0.206808786885	-0.406393067827	0.148984535671	0.166511996417	0.992723216589	-0.269022789569	-0.0747029612369	0.885934295113	-0.0489284401758	0.514514871701	41.6180240531	69.7283747468	14.0724792476
43	2.97156542444	0.357975289559	0.902747605236	1.64900344569	-0.418347857692	1.40465809822	0.175036390678	0.489762388741	-0.434076025174	0.236626820564	0.0150286626769	-0.0699460335627	-0.106734070126	-0.185464362588	-0.115634655587	0.920201795356	-0.0211328640865	-0.0884038459885	0.98672132764	-0.0870904961521	0.404938699196	26.9436653702	58.3876807908	-1.02704322178
44	0.943211920742	-0.854388637677	-1.53478608524	2.80769513316	1.52132504137	2.57949355679	-0.234106201331	0.577147431698	-0.0422561766974	-0.196990861177	0.49101439075	-0.380224747066	-0.750601189272	0.656905614153	-0.20551968098	1.40333151656	-0.191039502669	-0.0489717628661	1.34252843174	-0.195208330237	0.667205938106	56.6515360029	85.0123264984	60.1696030038
45	1.88534348378	2.05988942498	-1.80784499464	3.73934088875	-0.874170906303	4.94968868526	-0.1657210044	-0.0752772757557	-0.579906965234	-1.1855331994	0.282706894436	-1.88704618496	0.144871477146	1.21402789887	-0.198877528158	1.14127271842	-0.0729475381098	0.2966227314	1.50743165073	-0.072521623871	1.18416216774	68.7163828702	83.1623527489	51.391640086
46	1.80360179894	0.486445832338	0.493794239699	2.3319430856	1.12160806706	2.94958093356	-0.40947372305	0.769091454151	0.213619422496	-1.44293884476	0.381218772897	-0.153910717119	0.108053149354	0.356124775681	0.0541449893207	1.70966720602	-0.315032466154	0.0282999542722	1.29648967885	-0.0339807442281	0.567539016515	48.9292055982	87.8859973456	48.8697925507
47	4.0956121151	-5.94991588854	2.42797438067	8.7718010508	-3.83931165409	1.89742569272	0.506950100774	-0.00766741347417	-0.66448427503	-0.831367124581	0.268163730805	1.30110582364	-0.555611791978	-0.125923861831	-0.712647370011	1.18280114185	-0.0724806733046	-0.186005134227	0.911611574354	0.0720239516669	1.02124287593	28.6401651726	97.055391328	49.325580722
48	2.30599293549	-0.433486944078	0.689212175342	3.05707359623	-0.671713001007	0.312470466781	0.676373415303	-0.289714876907	-0.13943917348	-1.32378187541	-0.00928353089637	-0.276682423821	0.148276156252	-0.105373631245	-0.139963131708	1.99692596802	-0.385426090012	0.11839409516	1.24158998851	-0.190188934381	0.355646187999	49.2304309336	79.3054623243	49.0447654064
49	2.19536720973	-0.505771754714	0.736484152215	3.12217271408	-0.408189449557	0.24881994268	-0.047955356569	-0.217514717485	0.535347950389	-0.632968161112	-0.566241219122	-1.67617084355	0.150346764521	0.0490348702935	0.357456105578	1.56666731588	-0.575810319572	0.250869071939	1.7120407979	0.154468414537	1.79932675093	74.0183984625	94.7513194657	58.626547266

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 2 through 140 )	A	A	2 - 140	1 - 139
2	2	chain 'A' and (resid 141 through 448 )	A	A	141 - 448	140 - 447
3	3	chain 'A' and (resid 449 through 597 )	A	A	449 - 597	448 - 596
4	4	chain 'B' and (resid 334 through 364 )	B	B	334 - 364	1 - 31
5	5	chain 'B' and (resid 365 through 393 )	B	B	365 - 393	32 - 60
6	6	chain 'B' and (resid 394 through 409 )	B	B	394 - 409	61 - 76
7	7	chain 'B' and (resid 410 through 442 )	B	B	410 - 442	77 - 109
8	8	chain 'B' and (resid 443 through 516 )	B	B	443 - 516	110 - 183
9	9	chain 'B' and (resid 517 through 528 )	B	B	517 - 528	184 - 195
10	10	chain 'C' and (resid 2 through 112 )	C	D	2 - 112	1 - 111
11	11	chain 'C' and (resid 113 through 234 )	C	D	113 - 234	112 - 233
12	12	chain 'C' and (resid 235 through 313 )	C	D	235 - 313	234 - 312
13	13	chain 'C' and (resid 314 through 370 )	C	D	314 - 370	313 - 369
14	14	chain 'C' and (resid 371 through 495 )	C	D	371 - 495	370 - 494
15	15	chain 'C' and (resid 496 through 597 )	C	D	496 - 597	495 - 596
16	16	chain 'D' and (resid 334 through 393 )	D	E	334 - 393	1 - 60
17	17	chain 'D' and (resid 394 through 506 )	D	E	394 - 506	61 - 173
18	18	chain 'D' and (resid 507 through 528 )	D	E	507 - 528	174 - 195
19	19	chain 'E' and (resid 2 through 65 )	E	G	2 - 65	1 - 64
20	20	chain 'E' and (resid 66 through 112 )	E	G	66 - 112	65 - 111
21	21	chain 'E' and (resid 113 through 176 )	E	G	113 - 176	112 - 175
22	22	chain 'E' and (resid 177 through 234 )	E	G	177 - 234	176 - 233
23	23	chain 'E' and (resid 235 through 495 )	E	G	235 - 495	234 - 494
24	24	chain 'E' and (resid 496 through 597 )	E	G	496 - 597	495 - 596
25	25	chain 'F' and (resid 334 through 353 )	F	H	334 - 353	1 - 20
26	26	chain 'F' and (resid 354 through 393 )	F	H	354 - 393	21 - 60
27	27	chain 'F' and (resid 394 through 416 )	F	H	394 - 416	61 - 83
28	28	chain 'F' and (resid 417 through 430 )	F	H	417 - 430	84 - 97
29	29	chain 'F' and (resid 431 through 459 )	F	H	431 - 459	98 - 126
30	30	chain 'F' and (resid 460 through 479 )	F	H	460 - 479	127 - 146
31	31	chain 'F' and (resid 480 through 494 )	F	H	480 - 494	147 - 161
32	32	chain 'F' and (resid 495 through 516 )	F	H	495 - 516	162 - 183
33	33	chain 'F' and (resid 517 through 528 )	F	H	517 - 528	184 - 195
34	34	chain 'G' and (resid 2 through 35 )	G	J	2 - 35	1 - 34
35	35	chain 'G' and (resid 36 through 112 )	G	J	36 - 112	35 - 111
36	36	chain 'G' and (resid 113 through 177 )	G	J	113 - 177	112 - 176
37	37	chain 'G' and (resid 178 through 234 )	G	J	178 - 234	177 - 233
38	38	chain 'G' and (resid 235 through 300 )	G	J	235 - 300	234 - 299
39	39	chain 'G' and (resid 301 through 370 )	G	J	301 - 370	300 - 369
40	40	chain 'G' and (resid 371 through 414 )	G	J	371 - 414	370 - 413
41	41	chain 'G' and (resid 415 through 495 )	G	J	415 - 495	414 - 494
42	42	chain 'G' and (resid 496 through 557 )	G	J	496 - 557	495 - 556
43	43	chain 'G' and (resid 558 through 597 )	G	J	558 - 597	557 - 596
44	44	chain 'H' and (resid 334 through 358 )	H	K	334 - 358	1 - 25
45	45	chain 'H' and (resid 359 through 393 )	H	K	359 - 393	26 - 60
46	46	chain 'H' and (resid 394 through 469 )	H	K	394 - 469	61 - 136
47	47	chain 'H' and (resid 470 through 494 )	H	K	470 - 494	137 - 161
48	48	chain 'H' and (resid 495 through 516 )	H	K	495 - 516	162 - 183
49	49	chain 'H' and (resid 517 through 528 )	H	K	517 - 528	184 - 195

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