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- PDB-7zqt: Helicobacter pylori adhesin BabA bound to neutralising human antibody. -

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Open data

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Basic information

Entry

Database: PDB / ID: 7zqt

Title

Helicobacter pylori adhesin BabA bound to neutralising human antibody.

Components

Adhesin binding fucosylated histo-blood group antigen
Nanobody Nb19
VH domain human IgG antibody ABbA
VL domain human IgG antibody ABbA

Keywords

CELL ADHESION / adhesin / passive immunisation / Helicobacter / antibacterial

Function / homology

SabA, N-terminal extracellular adhesion domain / SabA N-terminal extracellular adhesion domain / Outer membrane protein, Helicobacter / Helicobacter outer membrane protein / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / Adhesin binding fucosylated histo-blood group antigen

Function and homology information

Biological species

Helicobacter pylori (bacteria)

Lama glama (llama)

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Moonens, K. / Boren, T.

Funding support

Belgium, 1items

Citation

Journal: To Be Published
Title: Helicobacter pylori adhesin BabA bound to neutralising human antibody.
Authors: Remaut, H.

History

Deposition	May 3, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 17, 2023	Provider: repository / Type: Initial release
Revision 1.1	Feb 7, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2	Oct 23, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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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	7zqt.cif.gz	820.2 KB	Display	PDBx/mmCIF format
PDB format	pdb7zqt.ent.gz	606.1 KB	Display	PDB format
PDBx/mmJSON format	7zqt.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7zqt_validation.pdf.gz	522.8 KB	Display	wwPDB validaton report
Full document	7zqt_full_validation.pdf.gz	556.8 KB	Display
Data in XML	7zqt_validation.xml.gz	65.3 KB	Display
Data in CIF	7zqt_validation.cif.gz	88.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zq/7zqt ftp://data.pdbj.org/pub/pdb/validation_reports/zq/7zqt	HTTPS FTP

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Related structure data

Related structure data	5f8rS 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)

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Assembly

Deposited unit

A: Adhesin binding fucosylated histo-blood group antigen

B: Nanobody Nb19

C: VH domain human IgG antibody ABbA

D: VL domain human IgG antibody ABbA

E: Adhesin binding fucosylated histo-blood group antigen

F: Nanobody Nb19

G: VH domain human IgG antibody ABbA

H: VL domain human IgG antibody ABbA

hetero molecules

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

A: Adhesin binding fucosylated histo-blood group antigen

B: Nanobody Nb19

C: VH domain human IgG antibody ABbA

D: VL domain human IgG antibody ABbA

hetero molecules

defined by author
Evidence: isothermal titration calorimetry
109 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

E: Adhesin binding fucosylated histo-blood group antigen

F: Nanobody Nb19

G: VH domain human IgG antibody ABbA

H: VL domain human IgG antibody ABbA

hetero molecules

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

Unit cell

Length a, b, c (Å)	99.700, 68.400, 176.600
Angle α, β, γ (deg.)	90.000, 104.400, 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

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 44 through 339 or resid 341 through 462 or resid 1001 or resid 1101))
d_2	ens_1	(chain "E" and (resid 44 through 217 or resid 223 through 1001 or resid 1101))
d_1	ens_2	chain "B"
d_2	ens_2	(chain "F" and resid 4 through 113)
d_1	ens_3	(chain "C" and (resid 1 through 134 or resid 142 through 195))
d_2	ens_3	(chain "G" and resid 1 through 195)
d_1	ens_4	chain "D"
d_2	ens_4	chain "H"

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	SER	GLY	A	1 - 287
d_1	2	ens_1	PRO	SER	A	289 - 400
d_1	3	ens_1	EDO	EDO	B
d_1	4	ens_1	GOL	GOL	C
d_2	1	ens_1	SER	THR	G	10 - 183
d_2	2	ens_1	VAL	SER	G	189 - 413
d_2	3	ens_1	EDO	EDO	H
d_2	4	ens_1	GOL	GOL	I
d_1	1	ens_2	GLN	VAL	D	1 - 110
d_2	1	ens_2	GLN	VAL	J	2 - 111
d_1	1	ens_3	GLN	SER	E	1 - 134
d_1	2	ens_3	THR	SER	E	136 - 189
d_2	1	ens_3	GLN	SER	K	1 - 188
d_1	1	ens_4	ASP	ARG	F	1 - 211
d_2	1	ens_4	ASP	ARG	L	1 - 211

NCS ensembles :

ID
ens_1
ens_2
ens_3
ens_4

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.175476677158, 0.920140082523, 0.350071655963), (-0.903064149446, -0.292040702464, 0.31494026432), (0.392024333121, -0.260872491151, 0.882191853058)	11.6215382561, 20.9311125545, 12.218270135
2	given	(-0.176188524144, 0.915852599624, 0.360793042785), (-0.892422301633, -0.303284356004, 0.334067410789), (0.415379392252, -0.263120913584, 0.870762507993)	12.1903783974, 22.3137814475, 11.2391532039
3	given	(-0.176979144974, 0.895353136885, 0.408682202347), (-0.898361422618, -0.316569768539, 0.304516561125), (0.402026288439, -0.31325124408, 0.860376964758)	12.51153036, 20.9418228149, 10.8502939784
4	given	(-0.156594739176, 0.900222661418, 0.406296994244), (-0.910897505821, -0.290646144584, 0.292900243306), (0.381764091492, -0.324228281475, 0.865524234172)	11.7724551957, 21.9725931441, 11.5861939367

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Components

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Protein , 1 types, 2 molecules AE

#1: Protein	Adhesin binding fucosylated histo-blood group antigen Mass: 49369.195 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Helicobacter pylori (bacteria) / Gene: babA2 / Variant: 17875 / Production host: Escherichia coli (E. coli) / Variant (production host): Top10 / References: UniProt: O52269

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Antibody , 3 types, 6 molecules BFCGDH

#2: Antibody	Nanobody Nb19 Mass: 13260.856 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lama glama (llama) / Production host: Escherichia coli (E. coli) / Variant (production host): C600
#3: Antibody	VH domain human IgG antibody ABbA Mass: 23289.006 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): S2 / Production host: Drosophila melanogaster (fruit fly)
#4: Antibody	VL domain human IgG antibody ABbA Mass: 23099.598 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): S2 / Production host: Drosophila melanogaster (fruit fly)

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Non-polymers , 3 types, 8 molecules

#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 4 / 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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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: 2.67 Å³/Da / Density % sol: 54.02 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / Details: 15% PEG6000, 0.1M NaAc pH 5.5, 0.2 M CaCl2

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 1.072 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Aug 31, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.072 Å / Relative weight: 1
Reflection	Resolution: 2.7→48.3 Å / Num. obs: 63386 / % possible obs: 99.2 % / Redundancy: 4.3 % / B_iso Wilson estimate: 73.27 Å² / CC_1/2: 0.99 / Net I/σ(I): 15.1
Reflection shell	Resolution: 2.7→2.77 Å / Num. unique obs: 1002 / CC_1/2: 0.64

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Processing

Software

Name	Version	Classification
PHENIX	1.18.2_3874	refinement
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5F8R

5f8r

Resolution: 2.7→48.28 Å / SU ML: 0.429 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 37.0693
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2811	3124	4.93 %
R_work	0.2252	60262	-
obs	0.228	63386	98.93 %

Solvent computation

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

Displacement parameters

B_iso mean: 101.75 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→48.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13975	0	20	4	13999

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0092	14254
X-RAY DIFFRACTION	f_angle_d	1.2623	19358
X-RAY DIFFRACTION	f_chiral_restr	0.0651	2215
X-RAY DIFFRACTION	f_plane_restr	0.0088	2516
X-RAY DIFFRACTION	f_dihedral_angle_d	18.6241	5103

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.994323920386
ens_2	d_2	D	X-RAY DIFFRACTION	Torsion NCS	1.24643713156
ens_3	d_2	E	X-RAY DIFFRACTION	Torsion NCS	1.24632078332
ens_4	d_2	F	X-RAY DIFFRACTION	Torsion NCS	1.15920745549

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 (%)
2.7-2.74	0.4284	147	0.3713	2615	X-RAY DIFFRACTION	95.01
2.74-2.78	0.4036	122	0.3465	2701	X-RAY DIFFRACTION	98.98
2.78-2.83	0.3849	143	0.3364	2743	X-RAY DIFFRACTION	98.9
2.83-2.88	0.4016	118	0.3369	2736	X-RAY DIFFRACTION	99.24
2.88-2.94	0.4172	131	0.3164	2743	X-RAY DIFFRACTION	99.21
2.94-3	0.406	148	0.3274	2710	X-RAY DIFFRACTION	99.17
3-3.06	0.3731	142	0.3045	2677	X-RAY DIFFRACTION	98.84
3.06-3.14	0.4377	147	0.292	2731	X-RAY DIFFRACTION	98.76
3.14-3.21	0.3182	124	0.2798	2763	X-RAY DIFFRACTION	98.94
3.21-3.3	0.3476	146	0.2773	2704	X-RAY DIFFRACTION	99.51
3.3-3.4	0.3785	151	0.2772	2743	X-RAY DIFFRACTION	99.28
3.4-3.51	0.342	119	0.2657	2740	X-RAY DIFFRACTION	99.34
3.51-3.63	0.3399	136	0.2699	2770	X-RAY DIFFRACTION	99.52
3.63-3.78	0.2818	166	0.2457	2741	X-RAY DIFFRACTION	99.15
3.78-3.95	0.2975	161	0.2344	2681	X-RAY DIFFRACTION	99.13
3.95-4.16	0.2825	150	0.2114	2754	X-RAY DIFFRACTION	98.94
4.16-4.42	0.2359	133	0.1922	2754	X-RAY DIFFRACTION	99.55
4.42-4.76	0.2422	156	0.1692	2769	X-RAY DIFFRACTION	99.42
4.76-5.24	0.2386	143	0.1805	2781	X-RAY DIFFRACTION	99.39
5.24-6	0.2691	148	0.1968	2752	X-RAY DIFFRACTION	99.04
6-7.55	0.2349	146	0.2091	2803	X-RAY DIFFRACTION	98.96
7.55-48.28	0.2152	147	0.1903	2851	X-RAY DIFFRACTION	98.36

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	3.65962245149	1.66861520859	3.88428984211	5.3928341751	5.87100408029	8.20676968403	-0.692839459224	1.87266584841	-0.117173478294	-0.890698839212	0.366912678998	0.476547217801	-0.636561438781	2.38852099619	0.30169431052	0.735090057715	0.00578511245931	-0.101680209958	1.29561933896	-0.0999314796076	0.70635369561	12.2584026366	-18.9258264258	-80.2769946731
2	4.19754803624	0.866093435778	2.02909653085	2.69763949384	0.579820954214	6.62537675902	0.066736671984	0.297109654574	-0.161710961303	0.207947498711	0.112589052089	-0.138059293611	0.556552288768	0.510191877949	-0.203069497538	0.448492785821	-0.0490469006611	-0.0147236598428	0.60051032077	-0.137816748445	0.62844952045	19.6616185902	-16.9176578331	-42.7901267208
3	1.56501618964	-0.122343541547	1.15387840429	3.25316229503	3.00570222101	8.61339637115	-0.0865430568022	0.731001027395	0.00877685537332	-0.503303041076	-0.145123148845	0.266128862367	-0.446334889725	0.119324807989	0.212394975066	0.46509776705	-0.0513610901414	-0.060251190969	0.956100796162	-0.0484306420886	0.646246429689	8.21085557405	-14.8190604415	-70.5545951876
4	-0.00813452874588	-0.035652171237	-0.457047515148	0.98509795931	-0.373554852005	8.75600331325	-0.325741399258	1.40701014141	0.117094732565	0.317987977745	0.224576084761	0.0788320118436	-1.68232363065	0.653254592152	0.109055598428	1.35609825067	-0.0700573077245	-0.308479476942	2.20464704528	0.289184733508	1.13433621094	-1.59343022488	0.835243864075	-99.1603581002
5	8.63827299934	-1.11976629648	5.42048542114	5.07460116971	-3.33338924285	4.80531077798	-0.4443916871	-0.307961970954	0.291248400596	-0.19122951623	1.40539697547	0.815364115068	0.202801054054	-0.319544633878	-1.02147248837	0.921739986269	-0.0864565411243	0.00748254220835	2.04307368817	0.209533060806	0.969529524308	0.438856939501	-2.67921257883	-87.3580971373
6	2.85145500327	-0.57022387767	-2.73215931777	2.39655242863	-2.4270859977	6.41324735524	0.0576509263697	0.484952334175	1.23288195325	-0.560011254835	-0.432859077381	1.15308080594	-1.04841814036	-0.379774641209	0.376080952095	1.55129545274	0.17004918022	-0.43253620004	1.75653137749	-0.476996942112	1.39856040691	4.5027275847	-14.5219680017	-99.3011598559
7	6.34816304888	-2.43492122057	-2.49394867221	4.38182864195	0.129041473688	3.60282377392	1.23280814261	1.11691600856	0.872873544925	1.30614235192	-0.39113191268	-1.04000089318	1.3116931014	-1.7469735225	-0.69891330922	1.78048282127	-0.618467222375	-0.388802444131	1.78339657515	0.517115595544	1.17975667344	11.4717837379	-2.91336527846	-87.3239814562
8	9.03323945075	-4.4915885845	0.756916228895	8.56488115752	2.93869781086	2.75636369341	0.30168014931	1.76983258973	1.84096792161	-1.20337974767	-0.354932003362	0.316740679746	-2.0662363012	0.433273715794	0.159501858084	1.36038267483	-0.180306167644	-0.0887336406111	1.18827525933	0.488703082507	1.31823253522	4.95461963328	3.44763933792	-88.9112817239
9	0.55040388075	1.15213514201	-1.2160178261	3.51256322222	-4.39515585406	5.27676169202	-0.610477210306	1.06260898191	0.878008042176	-1.47985202788	1.43236827087	0.804711520793	-0.142513993507	-0.960436886079	-0.694916780274	1.74834081794	-0.537195896275	-0.503382015254	1.8231164298	0.205604380341	1.22815605181	4.48558991793	-5.10698265417	-97.3400356168
10	1.65435220291	1.08444299151	1.10515473189	3.26326647278	-2.59065793457	5.42166484692	0.798794634573	0.497821844814	-0.0624314853548	0.230113135052	0.302358274168	0.324576845211	-0.421134381926	-0.0479999739646	-1.03166699115	0.935839601424	0.0996289653676	-0.062725250523	1.63620164974	-0.299534694398	1.05780998702	-2.61149379649	-9.20449530777	-92.4170307031
11	5.18628962397	0.70545357474	4.63904280162	5.40674538175	0.295944543656	9.27733500461	0.628857348759	-0.10369124357	-0.572371685952	0.534900041448	-0.0416091532915	-0.629583807466	1.94737090342	0.219810444147	-0.551117601467	0.767500917671	0.0512396890752	-0.0727123841529	0.716155313147	-0.165189244689	0.58361991849	37.9348385367	-18.8162266151	-9.45516525243
12	5.29799878196	1.4580473105	3.91694968804	4.70032066886	2.12105357653	4.9747786385	-0.0964915273174	1.33524410775	-0.848299438435	-0.490801277793	0.0913220610076	0.0427585877679	0.00748235182741	1.39843959169	-0.0581452505422	0.67104013934	0.151904284572	-0.0366460634108	1.42485355082	-0.399078091838	0.753356114433	44.8436166241	-16.3266324713	-17.547700356
13	5.29703779825	-0.253847397338	3.50541872132	2.34952673737	0.497505412885	8.53638006116	0.763225652825	0.428881118391	-0.854489881816	0.360506969527	0.0878429609464	-0.0683399188928	1.66172646653	1.50651369939	-0.842069017717	0.929136467455	0.0944224117713	-0.146682767881	0.679486353573	-0.165154223939	0.699549215347	40.0885124351	-18.5519592499	-6.85361403637
14	5.38762817826	1.7043014187	0.604618556361	1.69708051414	-2.23753473927	6.18785557035	0.678132823262	-0.339033303965	0.303180768591	-0.0170611130151	-0.780210620531	0.00991622455476	1.41004864847	-0.0531759171079	0.0514312068851	1.63356710011	0.0209861163532	-0.231702231519	1.78291242379	-0.378376197947	0.887679785411	42.323071096	-13.3118775229	32.8115896158
15	2.09792670533	-1.428243786	-1.02249408817	3.22378104191	1.66016919047	8.15598975908	-0.11243307581	0.775596477478	-0.837749549924	0.10131740639	-0.119587045157	0.519073625292	1.83283342187	-1.29536223036	0.187534196083	1.24313747353	-0.214128001414	-0.133300078317	1.22097152913	-0.265220484239	0.834850812265	41.1170030131	-17.0440405341	20.463420095
16	4.18540632808	0.100555823435	-1.16577527943	7.56492656938	-1.01361546159	4.8961616008	0.157821122704	-1.40917662834	0.00810536306891	0.541225095368	-0.0348152548457	0.686153744361	0.681522823259	-2.59220682677	-0.173381387093	1.24256171197	-0.284290991267	0.0466009396664	2.0262743292	-0.248400759987	0.580460874466	37.2409991031	-13.3792080116	28.1116208567
17	2.9868730244	-0.333723833908	0.716001970914	5.03237445183	1.48471921717	9.61690482923	-0.0426074201359	-0.811884812903	0.838518494573	0.0164979469132	-0.551499805654	0.49400292788	-0.925889656185	-1.11477387116	0.512405358471	0.610293267591	-0.00880775506715	-0.127889108966	0.92444827601	-0.333718323156	0.8149621074	26.8355260083	-0.549194283968	-6.08044517686
18	2.75385873657	-1.38556469851	2.24601942914	2.20097712458	1.10631726431	7.68188964043	-0.131441001935	-0.71317290811	0.79999641977	-0.238858522342	-0.199121013725	0.451744164699	-0.38566757122	-1.00921753469	0.3332223622	0.616188464367	-0.0403628175038	-0.101973159592	0.783166285456	-0.287662749031	0.837720663495	28.0940318117	-0.257332156637	-6.73882119896
19	0.336760266548	0.473716948178	1.06964050656	3.92134554999	-0.20246580584	3.85345912155	-0.141442815556	-2.02631018595	1.54534835043	0.933330871769	-0.351658058753	0.0796986705419	-0.517636890207	-1.93168942753	0.699890653518	0.941643840759	-0.236838770573	-0.142740727322	2.06037829303	-1.18892338684	1.26027169395	27.2904821665	2.1602248302	14.9567734687
20	5.33261508429	-1.52597937714	0.404552850547	4.64677476171	0.0230043577461	5.91925568498	0.544619735316	-0.422089216575	0.141020613429	0.889437032499	-0.300805084447	-0.127414124203	1.73685084458	-0.234103617554	-0.281816378225	1.3031907789	-0.0786883817684	-0.279049075749	1.07811666725	-0.416144024752	0.993900080482	44.585743237	-4.52618697179	26.4415105494
21	5.70086327889	0.269288728343	1.14472482389	3.84704567115	-1.14542904564	3.24911458391	0.22501902497	-0.478586087309	0.946619346971	0.644369634605	-1.12890589343	1.06982753638	1.10643312051	-1.26285980436	0.894189908561	0.943190794213	-0.142327000664	0.102925470193	1.28769080326	-0.58300521468	0.969217564648	40.049206781	-2.3882668816	19.9892825119
22	1.70856721821	3.29618770204	-1.88087432046	9.41089228808	1.33258494581	2.0331988407	-0.218709667316	-3.41456814693	1.20916741523	0.153292726896	0.323303729209	-2.05653111788	0.354577336076	1.345948312	0.0495315348242	0.893415999025	0.246179792581	-0.156081836599	1.60477758178	-0.339497838432	1.05848716684	55.3858338205	-6.27719756483	26.969533327
23	1.82553938639	-1.43186399195	-1.79833815105	6.05257061343	0.546523784911	1.9898129767	1.31427379834	-0.0519748098207	-0.682840056614	0.279608880435	-0.886562899565	-0.0315615371184	1.16945668291	0.0366105212682	-0.368835264387	1.31274159132	0.116031673351	-0.553087942683	1.40842176901	-0.5326553536	1.29823625812	45.0987932231	3.65782030254	30.805779489
24	6.93050116244	-3.95584310435	3.04703275641	4.71077699822	0.669361239246	3.58412853176	0.968187893108	0.0964329815866	-0.14231864193	-1.26397466375	-0.613667786757	-0.603568688264	-0.80189414748	-0.8590974064	-0.569887929977	1.42649584178	-0.230139919002	0.0494007700585	2.64533696446	0.346815791107	0.861336967302	-46.934931925	-1.23914063121	-73.0726796596
25	2.95469547653	0.68042722376	2.78932202043	1.59359711392	0.251701515544	8.47801392542	0.112675035779	-0.314585002421	-0.0304847769437	0.173519409846	0.265389926443	0.202067948716	0.281802357008	-0.697041727934	-0.375048033096	0.398748178626	0.102855578185	0.0257573625777	0.543981217513	0.1381025346	0.563854802616	-23.9752229586	-5.73692450646	-22.2211913188
26	6.15530021896	2.66294305605	3.29048025533	4.51841202524	1.91393311432	4.56255416917	-0.0016983778884	0.298204691347	0.477914020956	-0.0977317945303	0.376570773462	0.503924227328	0.638385376432	-0.369708382059	-0.361529345097	0.657136360602	-0.0110986773468	-0.00272164166015	1.03386389564	0.167854221104	0.547335978031	-27.2596139179	-11.6091871991	-7.95209735341
27	3.22667333802	1.04322385781	2.56936879463	1.25153705698	1.08475277398	7.27473393344	-0.164007725308	0.474666000463	0.177937846198	-0.287681412571	0.431981478839	0.151778396677	-0.309261065509	-0.225355414998	-0.238510855205	0.633602471674	-0.0858535300508	-0.0335723344777	0.624938820719	0.239194102373	0.600816726496	-27.586592603	-3.87220057542	-41.2844077023
28	3.13772586696	-1.01087947365	-0.532989306829	0.671104055696	-0.842901731209	2.99404960592	0.336356470341	0.33671859065	-0.354451729967	0.0321617827295	-0.641132940957	0.130208382577	0.98363443722	-0.918364863167	0.290892035664	1.20475912469	-0.0611478417402	0.0563429626959	1.31958193416	-0.0355107646398	1.05851099587	-22.5630748104	-8.79418460446	-75.0381709019
29	5.03097274257	0.635022798811	0.896370201974	5.42247816228	-4.18902399232	3.6829817456	0.192022947092	2.37431829178	-0.291005579255	-0.109716219356	-0.394177986788	-0.780105393108	0.287346116154	0.766781004777	0.187462404188	0.857995999339	-0.333871399362	-0.0792804381549	2.28979538196	-0.00823467793569	0.786695525577	-18.5885748435	-4.51874934022	-63.2945434856
30	5.08625413008	-1.61100235796	0.438025738799	2.69764728564	1.57865653657	3.5882901944	-0.162736702687	2.0690242628	-0.237296119912	-0.328348460117	0.122991270025	0.319392980258	0.246954023935	0.846291628664	0.117358075304	0.835873063409	-0.142004099729	-0.181685458533	1.21540823444	0.0975709670774	0.673173108	-27.8146630404	-13.2269778769	-62.9403448142
31	5.52669319485	4.18042644823	5.7387321375	4.76431599601	4.76842329994	6.14437965037	-0.94178475928	2.5863843774	-0.941693378747	-0.589056626207	1.47537339376	-0.375498421374	0.632388061759	1.92632819144	-0.524286045754	1.17688944411	0.0178841313028	-0.000547016974346	1.59962059216	-0.311575143505	0.82378857141	-20.1749053649	-16.9872422979	-64.6062201437
32	6.32580664118	-1.47912733052	-1.15592025019	7.19654862194	-1.24269834713	5.71528853464	0.19565326409	0.753757020952	-0.358493571746	-0.972490169434	-0.342070156009	-0.448363891334	0.686531960292	-0.712981241582	0.10652558022	0.969795479971	-0.484223455611	-0.0406862272476	2.45516815087	-0.0470159943109	0.858473154518	-15.6191627951	-9.12763670792	-65.4526342703
33	6.4415852131	3.48264135861	4.09476627933	5.24905227483	0.758409474771	5.27608310077	-0.482019780058	2.36928772357	-0.253996340844	-1.08255324201	1.60556393602	0.751831190082	0.648508587195	1.56854019145	-1.17155337522	0.965330476273	-0.190193178943	-0.176312985659	1.60882508429	0.117502852552	0.794109002389	-28.3590860318	-12.5521685472	-70.4137717865
34	9.46992948933	5.7624866925	4.59501157315	9.53271489607	5.57283470681	5.38138536439	-0.0482489191814	1.19789873653	0.069943795776	-1.62676248524	0.40898097724	0.644593955821	-1.73021212168	1.53648529617	-0.361252540532	0.917551640454	-0.0663980341824	-0.350859811733	1.35228725893	0.216286152192	0.870309651578	-28.8665811109	-3.29632282147	-67.9422233797
35	5.17944961301	0.773722207131	1.55348050839	0.971902617649	0.368139946735	4.01002041114	0.388608509422	-0.150361913344	-0.434548537874	0.73233789208	0.046748639024	-0.155785401353	1.10019282988	-0.0670896726797	-0.418378314452	1.04059536709	0.123592187136	-0.164442105909	0.723405159044	0.0654962848543	0.604169362654	-15.1881947933	-11.9042164724	22.2139678747
36	7.10305178994	5.31988857489	-0.891721850655	4.05283310904	-0.718030478985	8.94979263835	0.382607151591	0.560844893307	0.232310339062	0.303906794782	0.672911798957	0.702819254287	1.66554004034	-1.79997832035	-0.965283685081	1.09851640853	0.072225483339	-0.0645741602827	1.14541934702	0.126561276496	0.598861417491	-21.6214495323	-14.7927640971	21.8797427175
37	0.53593670717	0.240655152839	1.82524755212	0.724967329961	-0.124548157399	5.95417629569	0.453194127615	0.0643745131595	-0.254060378977	0.138067084001	0.285110052566	0.0655117744569	0.688505504684	-0.61129811674	-0.776894105602	0.852632814578	0.237899509425	-0.108215827761	0.792297101417	-0.0556412736938	0.728578551615	-11.6061234035	-11.3361498787	28.1965135044
38	3.82380470704	1.3358398977	0.736535889196	1.44905245772	-2.13718349688	4.87205764271	0.0395965236034	-0.2784368903	-0.197040175924	-0.0697238794732	0.518076661605	-0.0784055587806	0.253613096675	-0.253450274901	-0.613595752004	0.945568267693	0.192567667824	0.00137221358959	0.662353939381	-0.0388168919401	0.756103537036	0.044709548292	-4.20320678821	52.4618655481
39	8.99211656947	3.45001737854	1.40222177872	2.95635148352	-1.71385506686	3.62962247291	0.427913943389	-0.423484997882	0.412365076799	2.36204864311	0.270803009874	-0.543198126699	0.764819854948	1.03410718257	-0.626762896107	1.04782721536	0.175329303895	0.0133087172715	0.745188928612	-0.111802993314	0.86284729584	5.7419319916	2.94981079395	57.7742808401
40	5.85198228138	5.18316892038	-0.833722331865	9.24110391536	3.41644022088	3.98213793387	0.387605020649	-0.150142540266	0.766725692591	0.893305055759	-0.114108948095	0.765369283968	0.318818061576	0.103189018784	-0.294914018492	0.823291035388	0.180137118158	-0.00698243950533	0.683104583257	0.0265809359548	0.687738094124	-7.14573543479	-1.23214421783	57.8804694157
41	5.41951606081	-0.590188418537	1.76337963163	5.40700651981	4.94462947199	9.67204882055	0.475194072563	0.780336823284	-2.08441489191	-0.234998370528	0.910886351237	-0.225976453249	0.52023364551	2.27697372359	-1.35840880881	0.946359483384	0.469242970255	-0.271290204484	1.78457702684	-0.509464735224	1.33774141443	9.0396062615	-11.2906682052	20.9484058769
42	3.60993974199	-4.30383855811	-2.47831868146	5.30794880946	1.95754811872	7.95848909804	0.779199257075	1.28016846795	-0.224359386362	-0.462415084748	-0.126993215972	-0.226131181306	-1.49803577145	2.33005234333	-0.569198538893	0.878285819986	-0.222559944683	0.165421096895	2.50229308973	-0.244274896769	1.10509495711	13.0694747695	-1.4114500693	18.3732818301
43	5.64972544829	-0.0794332679898	1.22614954625	1.68390620882	-1.8404644122	8.51880296268	0.44490619702	0.512969304567	-0.347190691618	-0.201493563964	0.0634133796638	-0.439725133016	-0.469796431579	1.73508091544	-0.451998973157	0.61918645487	0.0450793248713	-0.0174993219058	1.19622741883	-0.171819553047	0.658435167839	3.22302604911	-2.11034961674	15.9437705274
44	2.94967015908	0.0818541197915	0.953810851608	1.06368559757	-1.65387740638	2.62817191816	-0.157111372453	-0.631989575312	-0.107551687815	-0.0991949230777	0.0219018903162	-0.041743560454	-0.537484280038	0.457741258789	0.0543488161146	0.929564237252	0.401216990141	-0.150619116001	1.39054938278	-0.362921491981	0.776519256382	7.15393231215	-6.71442772441	24.8894973907
45	2.39253953743	2.82170735174	0.252111421998	6.22023050945	-3.40758752279	8.28977532431	0.00670635825638	-0.124690280621	-0.462788465051	-0.937665405249	0.260207255833	-0.660261494979	1.49904709976	0.971626186146	-0.239945899566	1.0081438496	0.357107807491	-0.119429310115	0.947367626913	-0.269912309299	0.941792498994	11.4514517766	-9.67077210468	52.9913806052
46	4.57154021403	0.0773526233224	2.09869852922	1.96041274981	-2.12931086045	8.3476206785	-0.519441252675	0.0500158691462	0.653300362718	0.318216804086	0.265382507711	-1.66235178914	0.909961993891	0.765218098849	0.301768133502	0.919710851497	0.326591987938	-0.335480405603	1.1745640432	-0.549855620146	1.42541310373	11.2986576726	-7.79186971687	44.9084131421
47	7.23870493054	6.2136940366	-2.26174457496	8.74553937724	0.0529083178737	2.3935236919	0.23711396869	-1.45247683334	-1.08647238466	-0.392290945356	-0.287505285495	-1.06374606259	1.86450234462	0.787412443513	0.090063380655	1.16445239914	0.189560982835	-0.187790186483	0.832894670098	-0.048568175665	1.10682075789	8.47544668412	-18.9213739472	57.7993225548
48	3.39264288151	1.06475942243	-0.383203670991	3.71929638026	-2.5428123556	4.96675779462	-0.623334797249	-0.362746878796	-1.0921246278	1.03436119502	0.0351174075882	-1.47550455997	-0.841090936125	1.05447733015	0.706221888683	1.11635632748	0.385575055245	-0.428430556806	1.90911249682	-0.258432016011	1.43234068616	20.6262423752	-11.3804145078	54.1531429561

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 44 through 100 )	A	A	44 - 100	1 - 57
2	2	chain 'A' and (resid 101 through 276 )	A	A	101 - 276	58 - 228
3	3	chain 'A' and (resid 277 through 463 )	A	A	277 - 463	229 - 401
4	4	chain 'B' and (resid 4 through 18 )	B	D	4 - 18	1 - 15
5	5	chain 'B' and (resid 19 through 40 )	B	D	19 - 40	16 - 37
6	6	chain 'B' and (resid 41 through 47 )	B	D	41 - 47	38 - 44
7	7	chain 'B' and (resid 48 through 64 )	B	D	48 - 64	45 - 61
8	8	chain 'B' and (resid 65 through 83 )	B	D	65 - 83	62 - 80
9	9	chain 'B' and (resid 84 through 99 )	B	D	84 - 99	81 - 96
10	10	chain 'B' and (resid 100 through 113 )	B	D	100 - 113	97 - 110
11	11	chain 'C' and (resid 1 through 51 )	C	E	1 - 51	1 - 51
12	12	chain 'C' and (resid 52 through 73 )	C	E	52 - 73	52 - 73
13	13	chain 'C' and (resid 74 through 126 )	C	E	74 - 126	74 - 126
14	14	chain 'C' and (resid 127 through 143 )	C	E	127 - 143	127 - 137
15	15	chain 'C' and (resid 144 through 182 )	C	E	144 - 182	138 - 176
16	16	chain 'C' and (resid 183 through 195 )	C	E	183 - 195	177 - 189
17	17	chain 'D' and (resid 1 through 62 )	D	F	1 - 62	1 - 62
18	18	chain 'D' and (resid 63 through 101 )	D	F	63 - 101	63 - 101
19	19	chain 'D' and (resid 102 through 113 )	D	F	102 - 113	102 - 113
20	20	chain 'D' and (resid 114 through 150 )	D	F	114 - 150	114 - 150
21	21	chain 'D' and (resid 151 through 174 )	D	F	151 - 174	151 - 174
22	22	chain 'D' and (resid 175 through 188 )	D	F	175 - 188	175 - 188
23	23	chain 'D' and (resid 189 through 211 )	D	F	189 - 211	189 - 211
24	24	chain 'E' and (resid 35 through 55 )	E	G	35 - 55	1 - 21
25	25	chain 'E' and (resid 56 through 210 )	E	G	56 - 210	22 - 176
26	26	chain 'E' and (resid 211 through 258 )	E	G	211 - 258	177 - 224
27	27	chain 'E' and (resid 259 through 462 )	E	G	259 - 462	225 - 413
28	28	chain 'F' and (resid 3 through 18 )	F	J	3 - 18	1 - 16
29	29	chain 'F' and (resid 19 through 33 )	F	J	19 - 33	17 - 31
30	30	chain 'F' and (resid 34 through 64 )	F	J	34 - 64	32 - 62
31	31	chain 'F' and (resid 65 through 73 )	F	J	65 - 73	63 - 71
32	32	chain 'F' and (resid 74 through 83 )	F	J	74 - 83	72 - 81
33	33	chain 'F' and (resid 84 through 99 )	F	J	84 - 99	82 - 97
34	34	chain 'F' and (resid 100 through 113 )	F	J	100 - 113	98 - 111
35	35	chain 'G' and (resid 1 through 64 )	G	K	1 - 64	1 - 64
36	36	chain 'G' and (resid 65 through 83 )	G	K	65 - 83	65 - 83
37	37	chain 'G' and (resid 84 through 126 )	G	K	84 - 126	84 - 126
38	38	chain 'G' and (resid 127 through 182 )	G	K	127 - 182	127 - 175
39	39	chain 'G' and (resid 183 through 201 )	G	K	183 - 201	176 - 194
40	40	chain 'G' and (resid 202 through 220 )	G	K	202 - 220	195 - 213
41	41	chain 'H' and (resid 1 through 13 )	H	L	1 - 13	1 - 13
42	42	chain 'H' and (resid 14 through 25 )	H	L	14 - 25	14 - 25
43	43	chain 'H' and (resid 26 through 90 )	H	L	26 - 90	26 - 90
44	44	chain 'H' and (resid 91 through 113 )	H	L	91 - 113	91 - 113
45	45	chain 'H' and (resid 114 through 150 )	H	L	114 - 150	114 - 150
46	46	chain 'H' and (resid 151 through 174 )	H	L	151 - 174	151 - 174
47	47	chain 'H' and (resid 175 through 188 )	H	L	175 - 188	175 - 188
48	48	chain 'H' and (resid 189 through 211 )	H	L	189 - 211	189 - 211

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