PDB-7t83: Structure of angiotensin II type I receptor (AT1R) nanobody antag...

Basic information

• Entry: Database: PDB / ID: 7t83
• Title: Structure of angiotensin II type I receptor (AT1R) nanobody antagonist AT118i4h32
• Components: Nanobody AT118i4h32
• Keywords: IMMUNE SYSTEM / single chain antibody fragment
• Function / homology: CITRATE ANION
• Biological species: synthetic construct (others)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.1 Å
• Authors: Skiba, M.A. / Kruse, A.C.

Funding support

United States, 3items

Organization	Grant number	Country
National Institutes of Health/National Cancer Institute (NIH/NCI)	1R01CA260415	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	5T32GM132089-03	United States
National Institutes of Health/Eunice Kennedy Shriver National Institute of Child Health & Human Development (NIH/NICHD)	5R21HD101596	United States

• Citation: Journal: Nat Commun / Year: 2022; Title: An in silico method to assess antibody fragment polyreactivity.; Authors: Harvey, E.P. / Shin, J.E. / Skiba, M.A. / Nemeth, G.R. / Hurley, J.D. / Wellner, A. / Shaw, A.Y. / Miranda, V.G. / Min, J.K. / Liu, C.C. / Marks, D.S. / Kruse, A.C.

History

Deposition	Dec 15, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 7, 2022	Provider: repository / Type: Initial release
Revision 1.1	Dec 21, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Oct 25, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Assembly

Deposited unit

A: Nanobody AT118i4h32

B: Nanobody AT118i4h32

C: Nanobody AT118i4h32

D: Nanobody AT118i4h32

E: Nanobody AT118i4h32

F: Nanobody AT118i4h32

G: Nanobody AT118i4h32

H: Nanobody AT118i4h32

hetero molecules

Summary:

• 115 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	114,563	12
Polymers	113,807	8
Non-polymers	756	4
Water	1,279	71

1

A: Nanobody AT118i4h32

Summary:

• defined by author
• Evidence: gel filtration
• 14.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,226	1
Polymers	14,226	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

2

B: Nanobody AT118i4h32

hetero molecules

Summary:

• defined by author
• 14.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,415	2
Polymers	14,226	1
Non-polymers	189	1
Water	18	1

Symmetry operations:

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

3

C: Nanobody AT118i4h32

hetero molecules

Summary:

• defined by author
• 14.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,415	2
Polymers	14,226	1
Non-polymers	189	1
Water	18	1

Symmetry operations:

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

4

D: Nanobody AT118i4h32

hetero molecules

Summary:

• defined by author
• 14.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,415	2
Polymers	14,226	1
Non-polymers	189	1
Water	18	1

Symmetry operations:

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

5

E: Nanobody AT118i4h32

Summary:

• defined by author
• 14.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,226	1
Polymers	14,226	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

6

F: Nanobody AT118i4h32

Summary:

• defined by author
• 14.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,226	1
Polymers	14,226	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

7

G: Nanobody AT118i4h32

hetero molecules

Summary:

• defined by author
• 14.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,415	2
Polymers	14,226	1
Non-polymers	189	1
Water	18	1

Symmetry operations:

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

8

H: Nanobody AT118i4h32

Summary:

• defined by author
• 14.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,226	1
Polymers	14,226	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	80.110, 85.400, 84.440
Angle α, β, γ (deg.)	90.000, 108.640, 90.000
Int Tables number	4
Space group name H-M	P1211
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

Components

#1: Antibody

A B C D E F G H
Nanobody AT118i4h32

Details:

Mass: 14225.860 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Plasmid: pET26b / Production host: Escherichia coli BL21(DE3) (bacteria)

#2: Chemical

B-201 C-201 D-201 G-201
ChemComp-FLC / CITRATE ANION

Details:

Mass: 189.100 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: C₆H₅O₇

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 71 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.58 ų/Da / Density % sol: 52.3 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion / pH: 5.6 ; Details: 16% PEG 4000, 10% isopropanol, 0.1 M sodium citrate pH 5.6

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.033 Å
• Detector: Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 12, 2019
• Radiation: Monochromator: Double Crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.033 Å / Relative weight: 1
• Reflection: Resolution: 2.1→31.5 Å / Num. obs: 62725 / % possible obs: 98.9 % / Redundancy: 6.828 % / B_iso Wilson estimate: 65.326 Ų / CC_1/2: 0.998 / R_merge(I) obs: 0.068 / R_rim(I) all: 0.074 / Χ²: 1.201 / Net I/σ(I): 12.05

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC1/2	Rrim(I) all	% possible all
2.1-2.22	6.762	1.563	0.96	10010	0.724	1.693	97.8
2.22-2.38	7.057	0.878	1.79	9414	0.901	0.947	98.8
2.38-2.57	6.849	0.489	3.11	8838	0.961	0.529	98.9
2.57-2.81	6.923	0.239	6.24	8137	0.989	0.259	99.2
2.81-3.14	7.046	0.121	12.45	7413	0.996	0.131	99.3
3.14-3.63	6.643	0.071	21.75	6549	0.997	0.077	99.5
3.63-4.43	6.784	0.054	30.57	5576	0.998	0.058	99.4
4.43-6.24	6.447	0.048	35.43	4318	0.998	0.052	99.5
6.24-31.5	6.439	0.044	37.61	2470	0.997	0.048	98.9

Phasing

• Phasing: Method: molecular replacement

Phasing MR

	Highest resolution	Lowest resolution
Rotation	2.1 Å	47.95 Å
Translation	2.1 Å	47.95 Å

Processing

Software

Name	Version	Classification
PHENIX	1.13_2998	refinement
XDS		data reduction
XSCALE		data scaling
PHASER	2.8.2	phasing
PDB_EXTRACT	3.27	data extraction

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 1YC7

1yc7

Resolution: 2.1→31.48 Å / SU ML: 0.3955 / Cross valid method: FREE R-VALUE / σ(F): 1.39 / Phase error: 38.6973 / Stereochemistry target values: GeoStd + Monomer Library

	Rfactor	Num. reflection	% reflection
Rfree	0.2566	1990	3.18 %
Rwork	0.2078	60637	-
obs	0.2094	62627	98.92 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 86.34 Ų

Refinement step

Cycle: LAST / Resolution: 2.1→31.48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7299	0	52	71	7422

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0017	7503
X-RAY DIFFRACTION	f_angle_d	0.442	10147
X-RAY DIFFRACTION	f_chiral_restr	0.0409	1055
X-RAY DIFFRACTION	f_plane_restr	0.0025	1319
X-RAY DIFFRACTION	f_dihedral_angle_d	13.1206	4404

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.1-2.15	0.5191	150	0.4568	4210	X-RAY DIFFRACTION	96.67
2.15-2.21	0.4744	135	0.4234	4293	X-RAY DIFFRACTION	98.51
2.21-2.27	0.4452	147	0.3965	4291	X-RAY DIFFRACTION	98.6
2.27-2.35	0.3583	139	0.3549	4297	X-RAY DIFFRACTION	98.51
2.35-2.43	0.4444	133	0.3515	4345	X-RAY DIFFRACTION	98.83
2.43-2.53	0.4498	148	0.316	4257	X-RAY DIFFRACTION	98.77
2.53-2.64	0.3934	133	0.3069	4334	X-RAY DIFFRACTION	99.02
2.64-2.78	0.3505	146	0.2855	4330	X-RAY DIFFRACTION	99.07
2.78-2.96	0.342	142	0.2776	4335	X-RAY DIFFRACTION	99.29
2.96-3.18	0.3449	136	0.2546	4366	X-RAY DIFFRACTION	99.45
3.18-3.5	0.2563	145	0.2259	4354	X-RAY DIFFRACTION	99.43
3.5-4.01	0.2302	145	0.1981	4386	X-RAY DIFFRACTION	99.63
4.01-5.05	0.191	144	0.1393	4377	X-RAY DIFFRACTION	99.65
5.05-31.48	0.1825	147	0.1467	4462	X-RAY DIFFRACTION	99.44

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	7.03685489397	4.8107360517	2.47132047762	6.10515100349	3.27671489787	2.12861864155	0.879966222792	-0.0223401939138	0.710909492154	0.476522022878	-0.507071692748	0.243903216474	-0.500242339047	-2.16930783313	-0.47986835891	0.616202309271	-0.256873283956	0.0841655893288	1.02199540059	-0.0252713387728	0.762259377253	16.5785990539	55.5291356467	43.1565695014
2	5.42260128256	-1.67374126586	-5.85216173249	4.79902204047	-0.752304682894	8.82162129938	0.146701821062	-0.17137275788	0.810910110644	-0.0955326383281	-0.0464799985033	0.204837651362	-0.537481508759	-0.241212389111	-0.126468184199	0.424688476722	-0.0571842040083	-0.020807355025	1.29842118127	-0.110670216722	0.829749654493	20.6881572603	58.073337174	33.1127695715
3	8.96556625366	0.784672250504	0.68900311671	7.75511274302	0.124693290742	4.17656057661	0.133061636654	0.292903089339	0.692237108185	-0.0314440037838	-0.00196679917458	-0.168781341234	0.0652202984003	0.227238073679	-0.127666235081	0.461200854131	-0.0990327118568	0.00820162875599	0.911624345324	0.0118151908618	0.455946318328	28.5965102022	57.7403334657	33.1102993008
4	7.55331585546	1.76867560882	3.68746211647	6.64921416128	-3.24999897811	5.07490614343	-0.113959832015	1.45376334422	0.261975257181	-1.19778372701	-0.157571642641	-0.0360137493341	0.375902686534	0.472079760916	0.316545662026	0.659650204503	-0.179769816583	0.095335412362	1.12936161621	-0.108595903644	0.555971164591	27.1450504005	51.0851221817	28.3571427321
5	6.05492940472	4.20755251434	4.16340330512	5.53019668453	3.3388358348	3.0879807932	0.498253922982	-0.593670986915	-0.716964796427	0.229834615095	-0.293295338509	-0.139773760494	0.487041662328	-1.11294272369	-0.219591438077	0.611315518469	-0.112647401429	-0.00374213248804	1.16962319264	-0.0267924510191	0.651717290293	25.1829426847	50.7510932096	38.3099406607
6	5.32250647444	5.74280525442	3.27666246917	6.27743872272	3.11037540402	6.25524748552	0.340358546136	-1.11986660264	-1.20786959568	-0.972306177717	-0.35382056611	0.165171650237	0.238130779547	-2.11865444908	0.208321487136	0.498722105836	0.119325185587	0.0649489573688	1.44585735482	0.0564157621975	0.516872411746	-25.913501289	18.2668046918	62.1581972961
7	4.94669740395	5.79891130606	1.35623213067	9.72277497057	-3.04063843527	9.23044969823	0.294112832028	1.87985998786	1.29719538536	-1.21202730354	0.0296290364559	2.16754603696	0.295669297012	-0.131394256921	-0.696805357724	0.875507416201	0.223258920653	-0.205751862502	1.27375523289	0.154451456755	0.929077109909	-46.9210923807	27.8101753455	55.5828161122
8	3.68806255489	-1.6622004672	5.37168437186	9.52814038237	-4.26223577942	9.84086898616	1.11619160097	0.554276805231	-0.884988638406	-0.75395726542	-0.721706043671	-0.431973890548	1.82725877906	0.586089967092	-0.00950492094975	0.69247051517	0.243743496494	-0.0722549357185	1.13218500442	-0.0497183191753	0.735494645239	-30.6273838761	14.4240347816	66.2667170777
9	7.69470286932	-2.84469828331	2.74583553874	3.82348576238	0.346316190019	7.11643462505	1.39054958177	0.30481901661	-0.053847643057	-0.829999495011	-1.16755843184	-0.00739887033139	0.583760468608	0.134497473819	-0.166350280719	0.56599048738	0.0810163206057	0.0230347110668	1.25211974088	0.00127586882156	0.509076578765	-33.8075713937	23.3636410254	70.435672664
10	4.36799083227	2.62962631969	-1.94070246285	5.85666237142	-4.70044645877	4.11190249764	0.339907575608	-0.41292404756	0.840409068053	1.23508665117	-0.447068948852	0.370750405272	-0.9349448588	0.709835716274	0.0204685438119	0.744915556744	0.0681760871253	-0.0170561651501	0.873359360743	-0.0965984502635	0.733860943497	-37.3249017523	30.5460021106	70.2839326945
11	4.56259899496	1.82486994801	1.97369857895	7.64457742257	-1.29290380705	7.17005020296	0.31377909593	-0.242235470489	0.170760078376	0.327267344732	0.0700800520764	0.344643155897	0.46178272843	-0.286312644454	-0.385780600216	0.610981572307	0.0675363420711	-0.0176560482369	1.12747040266	-0.0621477170313	0.728868187979	-40.9116930693	17.3211131732	69.2945803741
12	1.25311559054	2.18173407233	0.885948018979	6.05890753961	-1.99880524639	7.25577976402	0.204157789787	-0.35659708408	0.421035945815	-0.166792810864	-0.224170299958	0.845858583659	-0.0373905634109	0.289226987147	0.120829452267	0.51549281129	0.0514229328755	0.0766702679875	1.10676955145	-0.0892512054558	0.759825238818	-40.4291989761	28.1462174526	65.4204600729
13	8.21150547433	-4.9497087504	6.16772912622	5.4609535462	-4.52457640589	4.85655740655	0.603315741447	0.500348091385	0.0277240381749	0.0616791868764	-0.471173878854	0.0148681517602	0.233354094129	0.974157605931	-0.426969501635	0.696183297029	0.152185299009	0.0359087376739	1.42536092767	0.0354285979463	0.655109768637	-29.9924284312	25.1094522236	68.4631123749
14	7.09357291894	-4.17866567842	2.56309465292	2.50819896738	-2.07916325011	7.24993961102	0.326572254403	-0.820687172959	-0.0983321741398	1.0907488333	-0.510233415153	-0.114061135062	-0.157982314242	-0.414441087442	0.0886828944526	0.681264666905	-0.0458481640055	-0.0105331392311	1.14024484739	-0.0709131295333	0.595836465199	9.8356290391	48.8181803544	82.4115520653
15	7.07749523962	-1.7237847872	-0.164607375756	8.36580054815	6.6390186511	5.55289809576	-0.66889406306	-0.157564147001	1.13405505966	0.322593278213	0.435650180073	-0.00680435725159	-1.76282970262	-3.42284123989	-0.0367029316016	0.678676778093	0.255794853114	-0.124382476791	1.65896033953	-0.113613430159	0.675554563297	2.70355069632	57.441395002	72.3555872857
16	1.75265241371	1.15006838677	1.46356376777	3.67080980928	1.93775195229	3.49050803929	0.387460578654	-0.126852276757	0.0635189665966	0.0724282504827	0.0870770801035	-0.350033482663	0.177215510581	0.00418328398795	-0.577319195221	0.661783155359	0.157213675142	0.0599422223744	1.17359955461	-0.0818846946687	0.534212247185	12.3316162011	47.3588420457	69.9438973394
17	8.20154220552	-4.76271985084	1.2503547403	3.69244123056	1.47225751821	7.16849280342	0.445444709309	-0.207348129097	-0.423400285718	-0.65608305531	-0.515749433378	0.681357185165	0.567395625148	-1.96577107284	0.207482452466	0.834095155017	-0.0904640861675	-0.0245440873038	1.55438027412	-0.125989811023	0.60438733371	1.59519377643	46.4314817556	72.0213642974
18	8.16581475215	-0.820907400668	3.54768471893	2.66753786661	0.150276651349	2.82674663057	0.542877722189	-0.0643363214643	-0.40296751866	-0.0283404265744	-0.0792642675201	-0.519314747116	0.288148846712	0.129990514409	-0.6334371353	0.742260912719	0.0833632563908	-0.0173101260093	0.903446893558	-0.104163723344	0.557918139096	11.5883653447	44.7981510692	74.7125515786
19	6.91994153461	-2.49138123446	5.62570584165	4.8687735865	-2.02970425967	4.24341169104	-0.0452696141904	-0.161211912524	0.0526404242591	0.131512701016	0.548284559832	-0.529865143444	-0.856021643282	-0.223467510654	-0.425381225063	0.815258424929	0.0778152139248	0.131811728836	0.655134456634	-0.178537946133	0.6282778384	13.1634389382	53.5772054148	70.1841509019
20	4.48932195337	6.05334864501	-4.50859001637	8.39501892585	-6.3970329331	4.7746833098	0.268396056855	-0.0993653690384	-1.75397055689	2.75423867775	0.518602373305	0.692621650228	-0.158792148134	-0.0384830139181	-0.809707128853	0.762093644883	0.121659566351	0.110665628167	0.792812761374	0.265448299865	1.01881054198	-29.0906804597	50.3990350759	53.312605549
21	5.58005453532	-2.16626094464	2.27812137456	6.22396709452	-4.36706878342	8.29950948387	-0.00616986012849	-0.349671866513	-0.262421742749	0.0421214304949	-0.227199035949	-1.43789797119	-0.322170620717	0.928357516484	0.280034742401	0.361384868823	-0.0139829270377	-0.00600652290937	0.577153363687	0.0586343690161	0.486871956531	-24.4943168464	66.9926307797	48.903540605
22	7.06763687114	7.29673542319	0.800505309678	8.20528330193	-1.01940230463	7.4793963186	0.265294426815	0.243434937212	-4.20658551529	-0.70775548634	0.0132980545243	-2.00454719394	1.69799959828	-0.0464474563862	-0.508837429489	1.09078793088	0.130556971245	-0.28998424643	0.647714494619	-0.0369160870117	1.32822845316	-32.0916269708	44.6202004877	43.1766851285
23	7.36507070386	4.97645285314	3.16311694633	6.98161825489	-0.254802011434	2.36348243035	0.0627173017742	-1.27017017774	-0.776979255855	-0.39260951506	0.389703740408	0.464835902639	0.327999582583	-1.09045035266	-0.234627125847	0.488253083101	-0.189181338493	-0.101083768165	0.640949894809	0.175867684596	0.541564501191	-36.6181417796	58.1623102727	47.043856783
24	4.26979572046	4.10783832247	3.57120201126	5.78950120001	3.21940421811	2.94306958161	-0.16879369118	-1.30954250521	1.29046138502	0.290334400665	-0.406374539539	0.345447353848	0.030154920512	-1.35687187071	0.596798583596	0.521715187737	0.0181948468753	-0.00448649097612	0.85997795036	-0.0629220778452	0.528132992211	-39.4010600472	65.0586467586	49.7843906098
25	3.58642129412	3.55758775369	4.89910483913	3.77007126863	5.36041687368	7.77187543378	0.0316669289823	-0.119782609985	0.566714726911	-1.92246937995	-0.446345486567	1.18507443648	-0.658612405393	-0.965462146945	0.403973864359	0.527430341817	-0.000106780585268	-0.0726065863617	0.63532616728	0.0705844140086	0.722671466822	-37.5717941749	64.7670573735	38.5757007469
26	2.63746915926	-2.30773678879	2.16219302631	4.09993900401	-1.21126483835	2.51438758635	1.92404808381	-1.00693630838	-1.81402916981	-1.27829854688	-1.37737780383	0.185803264411	-0.0610108878584	0.697148712159	0.383237673675	0.641906476895	0.455295726877	-0.1920477226	-1.86703901308	0.509923893565	0.744171991596	-28.8016458325	59.8750968477	39.2928160411
27	2.3141291762	1.05168394646	1.46960557052	1.99911491419	-2.34540820045	7.5608694459	0.364072356804	-0.0358412508785	-0.708128386356	-1.31670682394	-0.229502516561	-1.18314799906	0.823584862802	0.576813018262	-0.0847180845329	0.572613796836	0.0983826411339	0.00743255474933	0.524279090827	0.0352664467038	0.706336135284	-25.3392965928	56.8494516831	42.2624112147
28	8.34504483583	6.26447703349	2.34768375559	6.6700613716	-0.420339124224	8.35312097519	0.480315662997	-1.05376651654	-0.300456538064	0.631557761224	-0.583531246974	-0.279578712906	-0.265869845234	-0.590617711117	-0.00772601034186	0.379920147269	0.0767174300297	0.0213011901214	0.653301125797	0.0526576848646	0.473887963621	-34.1138579112	65.5056064467	48.6772147903
29	5.24701067758	3.38030066988	5.49723713836	2.75945019443	3.98550277561	5.62402641161	0.143063129363	-0.594626051479	-1.35467370438	0.464899809845	0.973296658838	0.472494075268	0.932650558687	0.110640553591	-1.05716986272	0.772982617323	-0.10308441965	-0.177614343781	1.1623464097	0.310750157341	0.943188025659	-40.9058437226	49.9020039447	49.7937603329
30	2.67382197017	2.75330846026	3.2707633178	3.2960454775	3.59040568061	4.14787544025	0.889606745203	-2.10315880199	-0.189695293526	1.53396851758	-0.785141254584	-0.69085583458	-0.798260257073	-0.353317916118	-0.129472908958	0.750936415424	-0.105680135354	0.0085731404412	0.839104015938	-0.0148639775035	0.587355733093	-27.7855318968	71.8068968448	55.00137219
31	3.74839655592	3.27465446766	2.43638584548	3.22694632022	2.62785102961	5.20585734176	0.566639523306	-0.325537045183	0.0646623086402	0.460747777821	-0.138629812527	0.0695715137801	0.296489376553	0.888016390927	-0.466593705329	0.553918847141	0.0786903335656	-0.10848061325	1.17316154122	0.0126639186719	0.699718191807	13.4182323351	12.7974597645	70.0168335884
32	7.09084118594	-8.04790574365	6.74884494703	9.24519460793	-7.71915383148	6.47889763426	0.0398382957248	2.38890781388	-3.91322091859	-3.07211421306	0.495631127529	3.48721107582	0.986665087126	-3.89169344974	-0.124691567436	1.01086143224	-0.0358588912894	-0.304743539854	1.47142469788	-0.313554234958	1.25023248962	-0.472249589407	1.6894438373	60.5687768072
33	8.59391942667	1.24140958976	5.14069771155	5.86050763433	1.11052344643	8.27843410505	-0.178775149768	-1.93541823944	0.487604699313	0.480223431996	-0.27701591917	0.775392966692	-0.494157962407	-1.04163792722	0.542483818877	0.444775235168	0.14612823958	0.0184456587937	1.14750330854	-0.092294654534	0.559410123521	2.38003025277	18.1024032949	69.8716268279
34	9.13796416066	1.28714991185	2.72619098975	3.34955157163	0.323586011001	8.12958663283	-0.143800709314	0.154632285702	0.215670043753	-0.280171830445	0.193770433027	0.410212870137	0.173324309651	0.064155400386	0.00565529564925	0.483092409076	0.0619666121474	0.00772081446032	0.760114727897	-0.0158778926676	0.549129957415	7.64200987445	16.15032339	60.2267959022
35	3.08093667593	-0.744188123707	2.1086548625	1.67747788159	-2.40781213185	5.73061093932	0.120191019253	-2.49238331332	-0.616626528258	0.330475899301	-0.0798095072234	-0.587000073276	-0.736350587675	-0.237066097412	-0.0798214484378	0.573072975253	0.0736719417586	0.0614181724071	1.12225525146	-0.165757532362	0.643264914362	7.84426408152	19.7636865887	69.0709204266
36	9.77149847893	0.124842869484	5.41931217097	6.58506250674	2.1941832616	7.95790554113	0.284717640729	-1.65620515376	-1.09442371983	0.318568321927	0.213636804689	-0.21185852375	0.283268119834	0.136208480751	-0.557089361203	0.552235909158	0.0519318521509	0.152011410021	1.07974210259	0.147317905274	0.472177506179	1.37741765983	13.6165500979	70.580189331
37	7.98169187446	0.0768832523207	4.62960458904	5.96162305326	-1.9732565005	8.32442028015	-0.0827693069418	-0.29883767949	0.336052599455	-0.0100850280603	0.758852033683	-0.532097226603	-0.872497036898	1.13061050579	-0.512261601726	0.689344060337	0.0588700011253	0.0475195785213	0.779055807127	-0.0970317914906	0.410013913857	-19.5316681988	66.3887813538	62.8135765302
38	7.78687845752	3.24748939166	0.600712502021	7.9057782167	-0.934750657172	7.82787341059	0.435274883239	-0.833535909274	-0.259336789009	0.311012772888	-0.0561449212606	-0.182952768004	0.113714465446	-0.739210958849	-0.392252554959	0.649095928461	0.11838676811	-0.00460198400722	0.989656760635	-0.0359306894625	0.466290138595	-19.6772709711	60.6700813738	73.1559889554
39	7.29050985023	4.77182913707	-4.79619441253	3.26936758319	-4.14996078556	8.82082628994	0.467274560921	0.164419134961	-0.799828052359	0.898128942506	-0.516949168631	-1.25740626388	0.28756861402	2.11397937899	0.171040327307	0.69418289871	0.190935144615	-0.209963121438	1.58870463585	-0.197388990186	0.730510142367	-11.2953028157	59.7968622708	68.8464817217
40	1.74477595563	0.806922206266	1.50622295974	5.11680306491	0.188632708277	8.38266282686	0.00342956519133	-0.0523131968177	-0.104809520846	0.116168666413	0.245364189702	-0.0793232899082	0.490001944909	0.337179349218	-0.282721288369	0.634007631826	0.146117196037	-0.0598568232517	0.892474522136	0.101210467398	0.531585745291	-21.1653235216	62.2740884956	67.2464394275
41	5.44484767163	1.88216412949	-2.94814042992	1.84547123377	1.24950930192	4.11831027069	-0.018433652004	-0.358876359935	0.383873937833	-0.20750509953	-0.122407340032	0.432352609842	-0.383474932235	-0.260786367526	0.162520384634	0.66896679208	0.345279784555	-0.0138373018922	1.06190393994	0.0916179612167	0.606346858306	-20.0142033705	28.1475091034	53.4195748956
42	2.29967453321	0.0519757267829	2.05076272092	6.28469585627	-3.41106276264	7.61960287791	-0.166178181268	-2.38301259011	1.29115601819	2.53131406665	-0.107843721003	-0.284144955014	-2.19281153257	-1.86184830268	0.2293587864	1.51154013271	0.501029246065	-0.159196504589	1.58935197279	-0.426425735304	0.743357330308	-12.9912249277	30.4036803381	68.7516156473
43	9.65323623749	-0.615116314627	2.36391104857	6.48141221013	-1.5780853168	6.41198859916	-0.235678953278	-0.174572953229	0.0151094693061	-0.0041441638001	0.178151086818	-0.379643537847	-0.438647574306	0.249625973121	0.0795623255202	0.465982998237	0.135152995744	0.0324057140099	0.666530827281	0.0403560288631	0.366466509028	-10.1839908927	24.5564957936	53.4793821819
44	9.14191074367	-0.721919040325	6.35267067151	4.18162639938	-1.23851337651	7.6101418317	0.0417367029112	-0.465157794127	-0.530258717896	-0.0964077313733	0.187055137646	0.0103219738907	0.177063873513	-0.317984622868	-0.260101097726	0.466130264997	0.13823231834	0.0361798097127	0.734625565764	0.096750240935	0.546809113692	-16.1808458529	20.3801447053	53.1842573578
45	4.60651851325	-1.22869240805	3.95157666306	3.35186714717	0.828515236584	4.65536281487	2.04253079762	-0.291351857108	-0.712451482655	0.477462307473	-1.27327685941	-0.341437955932	0.291478317088	1.17919772738	-0.401433232433	0.749972731738	-0.28730819061	0.0286298843491	0.943273731804	-0.0321824817971	0.624105454722	18.4004614174	45.4457808925	43.9482692443
46	8.75428620062	3.58790515232	5.23203910305	3.72160146407	1.99308452855	3.72577419916	0.711402405507	0.371844334447	-0.697043354253	-0.338290890383	0.40076296161	0.62578372062	0.22547127827	-0.0338069414495	-1.2273394805	0.618077771726	-0.0214561395908	-0.0846746766003	0.717198676062	0.0148650883599	0.663096835619	2.69822588626	39.5946186615	39.2730832269
47	2.40947988889	1.5777279821	-2.95406932183	8.12814576287	-2.91482217561	6.24029269391	-0.134415777569	0.0629134046902	-0.678172330602	1.58544838934	1.05643864331	-2.38969715723	0.234671874968	4.5822970435	-0.915505863184	0.737754235376	0.123765993112	-0.262596412617	1.33258732855	-0.263050826138	0.966965107215	21.9442995857	41.7866024258	53.5991744726
48	0.159657534227	-0.000426026503028	0.327097077061	1.72889020668	-0.266517249314	8.64658336536	0.652103566792	-0.139930096597	0.671693956638	0.247616703777	-0.134629541077	-0.159580223834	-0.263553915733	0.985880206619	-0.269564905842	0.409242775923	-0.194717001403	0.0879679018283	0.582445520577	-0.0172924740859	0.568048838912	8.42268344206	46.9428784515	51.2052923614
49	8.44783873066	-5.70514403384	4.39570289345	4.6475958904	-3.94172249423	4.50013948415	0.80384063046	0.298579735338	-0.361289618444	-0.667192363101	-0.247868599465	0.411085419727	0.269151742935	-0.650817338937	-0.42395063824	0.588183536064	0.0032931710241	-0.0192280309218	0.492958571507	-0.0574569604774	0.533490009095	1.78514227786	50.8829086977	49.6244133572
50	6.26416430029	-2.84556847317	-2.82664503115	2.09977289954	1.42162003416	2.13280467979	0.586650867163	-1.68346554287	-0.134333759696	1.09144898164	-0.0469048570292	-0.0441468092376	1.49793636856	0.134386026812	-0.496234787321	0.809201463498	-0.141327964451	-0.0900183827024	0.715321374283	0.0565419720503	0.843734635231	6.01543997482	40.5475841062	58.9231674372
51	6.77246595397	0.975715727042	3.18971904989	8.95399093755	-3.05678378479	3.31635907022	0.172352093619	-1.05646777684	-0.538236529271	0.510196938449	0.366730667094	0.357231047551	0.973905744066	-0.0728730109406	-0.652696367829	0.549082046815	-0.0254651009135	-0.103568428027	0.768003513188	-0.132873683441	0.551552280541	5.86504719908	37.2605116253	49.2684722797
52	2.96729315191	0.944473963556	3.07621869503	7.69062494369	2.63286546252	3.74359254441	0.326450734128	-0.921184195129	-0.470217377833	-0.0906005744943	-0.197538487137	1.49553800914	0.14242274463	-0.680844803771	-0.0712711323892	0.455999011721	-0.0372996550309	0.0555515109754	0.759827108752	0.0433839060839	0.826889153537	0.787486190648	45.9002341577	45.2593083998
53	5.2546245987	3.63276010168	5.15797940207	8.9333284426	4.76382393925	7.02060288114	-0.262156884141	0.533585264017	0.641700730317	0.325552865518	0.298594620267	0.0884954609442	-0.733676628847	1.2564875604	-0.309574751786	0.53108244837	-0.15247280072	0.142807711428	0.825053679151	-0.111121921383	0.59328504311	10.9642210357	50.0064665069	48.5057420417

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 0 through 7 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 8 through 31 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 32 through 82 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 83 through 98 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 99 through 119 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 1 through 7 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 8 through 17 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 18 through 31 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 32 through 39 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 40 through 51 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 52 through 82 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 83 through 98 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 99 through 118 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 2 through 17 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 18 through 31 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 32 through 51 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 52 through 82 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 83 through 99 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 100 through 117 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 1 through 7 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 8 through 24 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 25 through 31 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 32 through 39 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 40 through 51 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 52 through 66 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 67 through 72 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 73 through 82 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 83 through 99 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 100 through 111 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 112 through 118 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 2 through 24 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 25 through 31 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 32 through 45 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 46 through 82 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 83 through 99 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 100 through 118 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 2 through 31 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 32 through 61 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 62 through 72 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 73 through 118 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid -1 through 24 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 25 through 31 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 32 through 82 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 83 through 119 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 1 through 7 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 8 through 24 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 25 through 31 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 32 through 39 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 40 through 51 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 52 through 60 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 61 through 82 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 83 through 98 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 99 through 118 )