PDB-8ulf: Crystal structure of Plasmodium vivax CelTOS in complex with anti...

Basic information

• Entry: Database: PDB / ID: 8ulf
• Title: Crystal structure of Plasmodium vivax CelTOS in complex with antibody 7g7

Components

• 7g7 heavy chain
• 7g7 light chain
• Pv cell-traversal protein

• Keywords: CELL INVASION / Cell-traversal protein / ookinetes / sporozoites / transmission-blocking / membrane disruption
• Function / homology: Cell-traversal protein for ookinetes and sporozoites / Cell-traversal protein for ookinetes and sporozoites / Cell traversal protein of ookinetes and sporozoites
• Biological species: Plasmodium vivax (malaria parasite P. vivax); Mus musculus (house mouse)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
• Authors: Tang, W.K. / Tolia, N.H.

Funding support

United States, 1items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)		United States

• Citation: Journal: Nat Commun / Year: 2024; Title: Multistage protective anti-CelTOS monoclonal antibodies with cross-species sterile protection against malaria.; Authors: Tang, W.K. / Salinas, N.D. / Kolli, S.K. / Xu, S. / Urusova, D.V. / Kumar, H. / Jimah, J.R. / Subramani, P.A. / Ogbondah, M.M. / Barnes, S.J. / Adams, J.H. / Tolia, N.H.

History

Deposition	Oct 16, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 11, 2024	Provider: repository / Type: Initial release
Revision 1.1	Nov 13, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Assembly

Deposited unit

A: Pv cell-traversal protein

H: 7g7 heavy chain

L: 7g7 light chain

B: Pv cell-traversal protein

I: 7g7 heavy chain

M: 7g7 light chain

C: Pv cell-traversal protein

J: 7g7 heavy chain

N: 7g7 light chain

D: Pv cell-traversal protein

K: 7g7 heavy chain

O: 7g7 light chain

hetero molecules

Summary:

• 282 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	282,499	16
Polymers	282,407	12
Non-polymers	92	4
Water	0	0

1

A: Pv cell-traversal protein

H: 7g7 heavy chain

L: 7g7 light chain

B: Pv cell-traversal protein

I: 7g7 heavy chain

M: 7g7 light chain

hetero molecules

Summary:

• defined by author
• 141 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	141,249	8
Polymers	141,203	6
Non-polymers	46	2
Water	0

Symmetry operations:

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

2

C: Pv cell-traversal protein

J: 7g7 heavy chain

N: 7g7 light chain

D: Pv cell-traversal protein

K: 7g7 heavy chain

O: 7g7 light chain

hetero molecules

Summary:

• defined by author
• 141 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	141,249	8
Polymers	141,203	6
Non-polymers	46	2
Water	0

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	182.890, 78.620, 47.320
Angle α, β, γ (deg.)	90.030, 95.370, 89.880
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	chain "A"
d_2	ens_1	chain "B"
d_3	ens_1	chain "C"
d_4	ens_1	chain "D"
d_1	ens_2	chain "H"
d_2	ens_2	chain "I"
d_3	ens_2	chain "J"
d_4	ens_2	chain "K"
d_1	ens_3	chain "L"
d_2	ens_3	chain "M"
d_3	ens_3	chain "N"
d_4	ens_3	chain "O"

NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	ens_1	PHE	PHE	TYR	TYR	A	A	54 - 175	21 - 142
d_2	ens_1	PHE	PHE	TYR	TYR	B	D	54 - 175	21 - 142
d_3	ens_1	PHE	PHE	TYR	TYR	C	G	54 - 175	21 - 142
d_4	ens_1	PHE	PHE	TYR	TYR	D	J	54 - 175	21 - 142
d_1	ens_2	GLU	GLU	ARG	ARG	H	B	19 - 239	20 - 240
d_2	ens_2	GLU	GLU	ARG	ARG	I	E	19 - 239	20 - 240
d_3	ens_2	GLU	GLU	ARG	ARG	J	H	19 - 239	20 - 240
d_4	ens_2	GLU	GLU	ARG	ARG	K	K	19 - 239	20 - 240
d_1	ens_3	GLN	GLN	ASN	ASN	L	C	22 - 230	23 - 231
d_2	ens_3	GLN	GLN	ASN	ASN	M	F	22 - 230	23 - 231
d_3	ens_3	GLN	GLN	ASN	ASN	N	I	22 - 230	23 - 231
d_4	ens_3	GLN	GLN	ASN	ASN	O	L	22 - 230	23 - 231

NCS ensembles :

ID
ens_1
ens_2
ens_3

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.999877459803, -0.00526979913578, 0.0147409156839), (-0.00512688052837, 0.999939651382, 0.00971641343992), (-0.0147912296372, 0.00963964787511, -0.999844136211)	5.69353012714, 0.171175959002, -45.7024382383
2	given	(-0.999908384594, -0.00368151183791, 0.013025701096), (-0.00356999474422, 0.999956867921, 0.00857423090852), (-0.013056705403, 0.00852694369242, -0.999878399444)	-85.7211538139, 39.4842533195, -45.6740563943
3	given	(0.999998064602, -0.00131507117111, -0.00146334536549), (0.00131719715225, 0.999998077168, 0.00145280844057), (0.00146143200523, -0.00145473314315, 0.999997873982)	-91.4322149711, 39.3599389397, 0.0153114066102
4	given	(-0.999997223778, 0.00123758669021, 0.00200519690404), (0.00125012402329, 0.999979604066, 0.00626327727111), (-0.00199740465759, 0.00626576662769, -0.999978375038)	5.22122398762, 0.12348301025, -45.5897295167
5	given	(-0.999998110872, 4.31933157122E-6, 0.00194376808547), (1.57562230465E-5, 0.999982689588, 0.00588389971243), (-0.00194370902353, 0.00588391922343, -0.999980800561)	-86.1325083606, 39.3738829295, -45.5822420063
6	given	(0.999999862424, 0.000450899226044, -0.00026803501475), (-0.000450534495959, 0.999998974712, 0.00135926183441), (0.000268647630046, -0.00135914088839, 0.999999040282)	-91.3875493486, 39.3110861882, 0.0276757276487
7	given	(-0.999997882107, -0.00139264761665, 0.00151535935283), (-0.00138965809538, 0.999997089869, 0.00197208115826), (-0.00151810135706, 0.00196997115021, -0.999996907286)	5.2173649743, -0.0568260000862, -45.5185248063
8	given	(-0.999998440424, -0.000368140213654, 0.00172731659689), (-0.000358744560274, 0.999985157171, 0.00543661112535), (-0.0017292923938, 0.00543598298111, -0.999983729686)	-86.1457181338, 39.3536781489, -45.5584326092
9	given	(0.999999412686, -0.00106798808863, 0.000184467755308), (0.00106769827749, 0.999998206829, 0.00156408436129), (-0.000186137847993, -0.00156388648678, 0.999998759805)	-91.3520706122, 39.3728050013, 0.0161164701524

Components

#1: Protein

A B C D
Pv cell-traversal protein

Details:

Mass: 18687.730 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Plasmodium vivax (malaria parasite P. vivax)
Gene: pvCelTOS / Production host: Escherichia coli (E. coli) / References: UniProt: Q53UB7

#2: Antibody

H I J K
7g7 heavy chain

Details:

Mass: 26127.285 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)

#3: Antibody

L M N O
7g7 light chain

Details:

Mass: 25786.684 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)

#4: Chemical

A-301 B-301 C-301 D-301
ChemComp-NA / SODIUM ION

Details:

Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na

• Has ligand of interest: N
• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.4 ų/Da / Density % sol: 48.72 %
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: 0.1 M sodium acetate, pH 4.5, and 15% PEG 4000

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
• Detector: Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 1, 2021
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 3.2→48 Å / Num. obs: 39227 / % possible obs: 90.56 % / Redundancy: 2.11 % / CC_1/2: 0.99 / Net I/σ(I): 10.31
• Reflection shell: Resolution: 3.2→3.3 Å / Num. unique obs: 4047 / CC_1/2: 0.91

Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.2→48 Å / Cross valid method: FREE R-VALUE / σ(F): 3.99 / Phase error: 50.6207
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2954	2132	5.44 %
Rwork	0.2752	37095	-
obs	0.2783	39227	90.58 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 130.34 Ų

Refinement step

Cycle: LAST / Resolution: 3.2→48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16908	0	4	0	16912

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0034	17324
X-RAY DIFFRACTION	f_angle_d	0.6394	23596
X-RAY DIFFRACTION	f_chiral_restr	0.0415	2684
X-RAY DIFFRACTION	f_plane_restr	0.0039	2976
X-RAY DIFFRACTION	f_dihedral_angle_d	5.0182	2348

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	A	X-RAY DIFFRACTION	Torsion NCS	0.45311436317
ens_1	d_3	A	A	X-RAY DIFFRACTION	Torsion NCS	0.410716482451
ens_1	d_4	A	A	X-RAY DIFFRACTION	Torsion NCS	0.308502027569
ens_2	d_2	B	H	X-RAY DIFFRACTION	Torsion NCS	0.540082797049
ens_2	d_3	B	H	X-RAY DIFFRACTION	Torsion NCS	0.516117639826
ens_2	d_4	B	H	X-RAY DIFFRACTION	Torsion NCS	0.29424922381
ens_3	d_2	C	L	X-RAY DIFFRACTION	Torsion NCS	0.639344635231
ens_3	d_3	C	L	X-RAY DIFFRACTION	Torsion NCS	0.573611233401
ens_3	d_4	C	L	X-RAY DIFFRACTION	Torsion NCS	0.417644097602

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
3.2-3.28	0.463	145	0.4137	2754	X-RAY DIFFRACTION	88.1
3.28-3.37	0.3763	145	0.4096	2745	X-RAY DIFFRACTION	88.26
3.37-3.47	0.387	136	0.3721	2600	X-RAY DIFFRACTION	86.15
3.47-3.58	0.4046	142	0.356	2688	X-RAY DIFFRACTION	85.8
3.58-3.71	0.3757	135	0.3335	2563	X-RAY DIFFRACTION	83.05
3.71-3.86	0.383	127	0.3309	2421	X-RAY DIFFRACTION	78.27
3.86-4.03	0.3588	143	0.3398	2704	X-RAY DIFFRACTION	87.88
4.03-4.24	0.35	146	0.2991	2779	X-RAY DIFFRACTION	89.04
4.24-4.51	0.2937	141	0.2727	2686	X-RAY DIFFRACTION	87.98
4.51-4.86	0.2826	143	0.2448	2712	X-RAY DIFFRACTION	86.84
4.86-5.35	0.2486	138	0.2377	2632	X-RAY DIFFRACTION	84.9
5.35-6.12	0.2918	135	0.2792	2564	X-RAY DIFFRACTION	83.08
6.12-7.7	0.2713	146	0.2689	2770	X-RAY DIFFRACTION	89.44
7.7-48	0.2353	140	0.2001	2647	X-RAY DIFFRACTION	85.83

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	3.13760239609	0.290915082481	-1.23327720777	2.35479463011	-0.674118057744	0.945597866465	-0.273486724292	1.49716340552	0.451141616833	-0.494105257711	0.353724473817	0.226820693959	0.0986114486865	-0.548129340642	-0.0660768982572	2.18388706248	-1.6284570278	0.161245749556	2.95409827861	0.44821374526	1.56539748943	-0.997775348668	17.1610418723	-37.1761102381
2	4.76630819524	2.9434067619	-0.887218550785	4.40869693896	-1.14559629943	0.696539799336	-0.350338329968	0.566002376582	0.103605677486	-0.148181156642	-0.321170782489	0.227066011622	0.446398879503	-0.202651496671	-0.739505371596	1.5704087578	-1.47512809142	0.224573053258	2.96983472044	-0.105282800071	1.23326673374	-0.587435050838	6.50156876733	-30.7979715944
3	2.22510374798	-1.27431212435	-2.02927937896	4.40393750347	-0.734998999537	4.09701365518	-0.333708671198	-1.19112103798	0.0180035676605	-0.426610818722	1.06546703685	0.521181256884	-0.536837067385	1.21452562488	-0.975462706979	0.382820777185	-0.0946542352276	0.115219537941	2.20919907754	-0.141572122172	1.47507834701	-0.997994278352	18.0244932776	-19.6167245804
4	1.18929712813	1.26162978917	0.748986032995	1.74924721493	-0.753849232848	6.06476605421	-0.0135189719197	-0.370486718738	-0.562769991768	0.263822933376	0.170241522949	0.455557063721	-1.2539054984	0.0526223032724	-0.340260802668	0.811824114291	-0.217852519871	0.312002032321	1.80609892124	-0.278251434679	1.91105717867	-6.4216313839	28.722451463	-12.0960847299
5	9.14040120937	0.15849798511	-1.92324891472	6.7148933509	3.01677261689	5.58864093807	0.194109867708	-2.16011417444	0.293438528339	2.84578166075	-0.752100590039	-0.0343257610899	0.861908339628	0.684518429715	0.550975378868	0.937302473311	-0.413500486556	-0.00842204276731	1.96431164133	0.124445804974	0.811452428305	-31.5206895733	18.0393153919	-2.36514917158
6	3.89835161587	1.33020171711	-0.156430909025	5.39039941765	0.178685546182	3.5839330376	-0.122306906619	-1.4768881332	-2.38360463743	-0.267951924812	0.500397041671	0.31598768166	-0.820264443345	0.0695698162583	-0.307692399088	0.841502460098	0.1412716996	-0.186203294509	1.00454873253	-0.234952019633	1.21468771688	-22.7708978483	17.1871385335	-11.7352083101
7	5.20506118251	-0.76970159603	0.794528290676	2.05411157064	1.54404950358	3.88444178429	0.0918606600437	-0.772903009931	1.69309849688	-0.312746800612	-0.0382586823261	-0.228169404174	-1.04348335695	1.53678950366	-0.178935650308	0.83521151014	-0.359902755034	0.141371095136	1.2538751242	-0.117344779954	1.34156584469	-21.5964909815	25.9777256569	-8.87526362163
8	5.58513985386	2.01211226132	-0.670219297022	4.16232077104	-0.531404513561	5.7244924932	0.432077716899	-0.501783795891	1.59567217322	0.487033942518	-0.804095905158	0.581485039152	-0.497490414834	1.49767048987	0.327434961682	0.613395189643	-0.098190010381	0.157896225292	1.35587929306	0.040409567465	1.03847947018	-30.6687889567	26.300679248	-6.1250255579
9	4.47687727817	2.66806507238	-0.519513988234	4.30365281317	-1.81728284183	3.62629476554	-0.0245730201839	-0.437789177272	-0.113265512508	-0.236217144033	-0.472770352108	-0.779090253139	0.602591606135	2.45968271902	-0.0988670468177	0.761000104562	0.436312213379	0.206630706319	1.63867700842	0.250435216748	1.01651007537	-34.5715271435	16.0882577693	-9.78227255309
10	8.87705970038	-0.426224150413	-2.48277466663	2.62882719657	1.40445194167	4.36055043716	-0.533682413526	-0.295925606146	0.724986083552	0.565479280871	0.340092963886	0.641964501174	0.289359195187	0.292948764189	0.263962032168	0.65544788042	0.247687876964	-0.0392396795588	0.944947527889	0.260017804126	1.39859260145	-59.2101588395	8.35261278421	-6.95104044615
11	2.54871879259	3.38362855517	0.691260115819	5.3177182718	2.13993864938	1.80558795516	0.135632571815	-1.57209835007	0.805068872619	1.05621097301	-0.643952185013	0.748823569324	1.1824345859	0.555891946973	0.0429958278248	0.920235317137	0.0392856512491	0.285362022784	1.57874524364	0.13088620455	1.31687773183	-59.1103866967	6.59006214489	2.75390626769
12	7.13638800472	2.2197852427	1.83354900783	5.21302641893	-0.868787589567	5.73077539462	-0.208475562825	2.00998985734	-1.77023148574	-1.34540669349	0.424251859729	-0.509311501562	0.231709161322	0.297915688026	-0.0323854891422	0.704960758634	-0.0356901205208	0.0112069562124	1.19950452743	-0.419259987397	1.35318280277	-31.5267591222	9.0790394532	-28.273343141
13	1.85504968205	-0.0161148704058	-0.0494711989238	0.957006555522	-0.832308052387	2.88675708768	-0.640612100999	0.587752268007	0.0211943240244	-0.0898744627842	0.00115237479018	-0.279721946612	-0.591338614264	1.77645272497	-0.645590165664	2.08698183804	-0.726565215122	0.140907959337	3.20282003402	-0.563975524336	0.719644435126	-28.4921234961	10.0992506168	-35.86684808
14	6.1934953481	2.78766390184	-2.00606449457	3.93659312201	1.34429650968	4.14609428026	-0.441189339204	1.34944688559	-0.609462678197	-0.69631951151	0.292889097653	0.4575850453	-0.0597991306861	-0.341565348448	0.0604154453588	0.744320621334	0.0520363873341	-0.111811133734	0.924167167674	0.0503749288529	1.0297666675	-51.6431339329	11.761344247	-20.3834609281
15	8.19528980775	-2.39732860855	-0.882033372375	2.80099441422	-2.02635890333	4.14983185099	-0.777569812163	2.54700977514	1.87426778007	1.84810745527	-0.18420893769	-1.12567718036	-0.851548347645	-0.257879144656	0.868564434454	1.06026843909	-0.251082280729	-0.274681104164	1.12994699924	0.0416167979139	1.3263655491	-60.0193020786	14.3751582665	-18.9252217198
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19	5.41939347051	-1.24654943212	-0.432726743582	2.46098832722	0.432658913449	3.54216636226	-0.0877102276305	-0.852825996909	-2.245757528	0.447541601011	0.403801952683	0.418734228421	0.0688616787559	0.290774767311	0.0289781798963	0.501814458231	0.134737524874	0.169326919703	1.76392110381	0.49839778207	2.15754083737	6.95057546967	19.0749223439	-26.7359075256
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21	7.05963842405	-0.903241116087	-2.6192989413	2.65031640045	-0.248344994898	4.98654860365	0.233112359664	0.307128808514	0.345745621176	-0.86513707414	-0.0971112357254	0.640808476981	-0.973914028781	-0.629415728537	-0.0747092893293	0.85994391114	0.451158297183	-0.167855428706	0.901574426519	0.14270978726	1.41267109326	32.3354511852	21.2824801636	-35.168214797
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25	4.24459245463	-1.3022698872	1.77281055144	2.96257358342	-0.951731899746	2.96727502127	-0.874136071921	-1.21873468194	-0.589968372004	0.708250175601	0.918383839969	-1.11538110573	-0.675400078275	-0.971626953129	-0.225216178803	0.77378010398	0.336256547444	0.240431275742	1.12962897659	0.132603959121	1.48392919551	42.7865245895	9.8539861869	-18.7804739002
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30	2.36314745413	0.279933314524	1.45355913642	4.24469888306	1.25927870587	1.84921686102	-0.210136008903	0.070761662851	0.863597781739	0.470375571182	0.116226008444	0.673052059831	-0.0617479793441	-0.00891354420359	0.629540661664	1.71295698549	-0.619232452076	-0.820784294769	2.47088002418	0.364934877835	1.94766809227	76.2513680966	9.87699333446	-21.600231294
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32	6.95493489155	-0.274889650837	-0.861079955483	3.15903713604	-0.144593505092	5.75078209116	-1.52516729523	-0.677941222321	0.602389699337	0.815523985016	-0.59657849925	-1.37331534518	-0.685657120374	1.08644683481	1.26919377407	1.36689970856	0.82894291399	-0.306726917432	2.93719922045	0.493049883275	2.26327944407	-84.547876032	47.2384932324	-14.9897574217
33	5.74202889998	-1.32209434462	-0.580110729027	2.53204977106	0.171483148385	3.61649669591	-0.0661443956864	-0.910231229322	-2.24761769678	0.564448243173	0.299593627426	0.455058841382	0.00955337630168	0.273594209134	-0.0149138415223	0.483552606676	0.126090969821	0.158019833964	1.82778618494	0.520938100913	2.09841158452	-84.3960506464	58.4294633913	-26.727658692
34	8.33535927289	7.53465007932	-4.12818018729	6.80664823599	-3.97093114154	6.50356137039	-0.449232845613	0.268621850396	-1.22713358428	-1.55652326064	-0.107445004543	-0.681139579753	0.948282270295	-0.10019473827	0.607387081121	0.913195975321	0.332021814125	-0.0265360009172	0.918865072188	0.0120035140719	1.22902259414	-53.2446974672	57.1418420536	-42.7311222579
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52	9.23283888055	5.07662662275	-3.24293897272	6.09305146726	-2.13107019066	5.73141267699	-0.983268807467	-1.28985390816	0.2750199308	-0.0137511804442	1.0015968849	-1.01024672389	-0.267808670299	1.58802108859	-0.121341851876	0.847854928461	-0.000122297634037	-0.078541266886	1.05108019741	-0.0793812002925	1.37858952042	-25.7058421278	54.0513407067	-26.6711337473
53	4.26358924586	3.53489690782	-3.9311919911	3.62115797647	-3.70633828611	3.92714096718	-1.17925607414	-1.36184953136	1.30132843789	-0.00862529084034	0.243225687799	-0.810988346525	-1.70637521654	1.2180219349	0.404826418463	1.68934282018	-0.58376649622	-0.301390186113	1.5806395704	0.426064198559	1.96126776774	-18.3806694549	59.0576432352	-34.8457284654
54	3.2166749522	0.974795432901	0.581734412408	2.47351982311	0.340938883917	3.08335896224	-0.358712502509	-0.10064931195	1.75449557975	-0.346088049378	-0.512800060648	0.601943604043	-0.527094833361	0.728097512236	0.414419271113	1.60123132213	-0.798252599731	-0.923155320736	2.86686533346	0.584500942633	2.1821008094	-13.2686587102	52.9034114009	-25.0613440542
55	1.43174372005	0.605716696637	-0.740924978798	2.38781382547	-0.482277120872	0.533233738156	-0.303218413709	1.3653812105	0.506318383342	-0.633908881507	0.474172007562	0.367911047223	0.092738825572	-0.428922952259	0.117011872509	2.14778240568	-1.65149930801	0.115569967035	2.91617382101	0.427690804565	1.67110089457	-92.3799132083	56.4369455297	-37.1988733516
56	2.91442733268	1.75282912937	-0.217355877649	2.83221358819	-0.0991221129962	0.7527494119	-0.575969196689	1.00016317725	0.42996454636	-0.506342252538	0.14588139682	0.807452878496	0.485548751234	-0.200949211533	-0.3260481926	1.54349666471	-1.22572621168	0.0754003305205	2.79843025491	-0.108486112968	1.44926150489	-92.6552006357	46.3955527372	-30.6803973743
57	2.11278700634	-0.533383827452	-2.26957450466	6.92549995498	-0.951372094463	3.22170170394	-0.630024970029	-1.00571036092	-0.0974023434115	-0.780397400614	1.37605904001	0.69041875974	-0.351397246118	1.36304994253	-0.859113059456	0.427469338612	-0.0726309201209	0.0270094623509	2.54377853275	-0.0386286499508	1.41801969202	-90.7024410573	54.2428484143	-19.7480535642
58	0.325258218589	0.442097230514	-0.535216351993	0.723247562026	-1.90927590591	2.00056402259	-0.130657161465	-0.806175222479	0.214743882085	0.274310397519	0.364012683651	0.357323796239	-1.56061470568	0.535447092757	-1.31987655922	0.683551853005	-0.234680510131	0.339541741928	1.70687248618	-0.324031809153	1.97328150444	-98.136516843	68.1197463895	-16.2107281274
59	8.77715345059	-1.17816496744	-3.51364116574	3.62961084367	2.97774172961	5.77960327529	0.328256837566	-1.80279548743	0.0668818316884	2.39191356941	-0.833817297221	0.351065257491	0.636160986209	0.713200107852	0.455211516697	0.967935218175	-0.550355525281	0.0364271528098	1.93259582697	0.209068624262	0.938839674001	-124.44575882	57.0987932835	-2.67804573806
60	2.16723483076	-0.769810273716	0.355749825688	2.21997829269	0.773855744807	5.16076120701	0.0517641280809	-1.12536123663	-1.27390688979	0.507361394097	-0.223196576281	-0.287809146589	0.270394994144	0.402053906987	-0.518211407468	0.653624989759	0.104455448478	-0.141935742357	1.18005989441	0.066854844569	1.54893299751	-114.679907326	54.1831027853	-7.77920211221
61	2.45253777237	-0.909109867228	1.67578529041	6.91820061602	1.68863422466	5.46004820842	0.288661250023	-0.800042670894	0.521771014094	-0.466791388421	-0.0310192940872	-0.0678834844648	-1.24770102659	0.871755054667	-0.162804926381	0.741565634857	-0.163463266106	0.255416399978	1.26599516643	0.0634178947256	1.28735898841	-114.211575253	62.6089532161	-9.82508558658
62	6.02114213249	2.88659672547	-0.549664550673	2.86086496263	-1.95178263519	1.90314042931	0.0324902092173	0.302884812083	0.41895348618	-0.0234480590621	-0.72081913126	-0.977359703945	0.668470641807	2.43517534026	-0.201617008077	0.69597045934	0.373710730989	0.208961256488	1.77230215278	0.24498143163	1.13391617972	-122.839555235	58.4964781719	-10.7410077932
63	8.76080673545	-0.767584947128	-1.9889810608	2.71894603785	1.32780424294	4.86200478956	-0.627008983758	-0.185487951318	0.50270522372	0.609908053934	0.558792720644	0.457747727282	0.346399802948	0.34730217229	0.21166280736	0.714447885949	0.172255514964	0.0213232465281	0.916716706472	0.22769110548	1.35052915665	-150.899041255	48.0792989968	-6.45713499821
64	2.62442524338	3.20865469011	1.09092624804	4.46370941875	2.61423988536	3.36286581466	0.0833690559805	-1.29679335741	0.517003218209	0.767290454707	-0.654839681886	0.388860599873	1.19216536334	0.389077453759	0.0602855616571	0.839101772043	0.0970870221236	0.306698337277	1.42001747854	0.234734200299	1.40872808619	-150.497609918	45.941806893	2.76186007752
65	5.63452229846	2.0390303716	1.66279059006	8.44832438516	-0.475708509898	6.13107460277	-0.122699616762	1.96872662783	-1.36512498646	-1.47001657991	0.37187689287	-0.0402637264754	0.176776200009	0.338946463087	0.13996496826	0.876791340195	-0.0557784927322	-0.140591660341	1.56274085448	-0.288800883285	1.06998041165	-124.888764335	52.7822462804	-33.1806801222
66	5.15935622692	3.25154040546	0.886884717613	2.78957873929	-0.803343234928	2.82346675395	-0.191484332021	0.873821595801	-2.30257070815	-0.486353545036	0.0910649130954	-1.20941853741	0.720963453827	0.332087088684	-0.469974927282	0.459447008861	-0.212066819009	0.0069854060296	0.915550773681	-0.654639764995	1.96589636957	-121.020083625	44.2477616176	-23.6659444278
67	1.56198264165	-0.052840865683	0.43032355582	1.21536735963	-0.182609600749	3.09586598245	-0.537048120195	0.650102216075	0.0300556508154	-0.303223320233	-0.157397663199	-0.0949782454375	-0.989912401015	0.939074743012	-0.425742326499	2.06310332368	-0.719920047656	0.0969508508175	3.21769186278	-0.586332003859	0.766571962258	-119.819644774	49.3547158648	-35.8213840123
68	8.0461292892	2.38427817229	-2.63026909389	4.17616221935	1.2339631563	3.41017205175	-0.570812987763	1.23464038356	-0.70697727047	-0.774270697106	0.379168188499	0.59583073326	-0.167766520251	-0.172471795762	0.0862043062672	0.737902519627	0.0394486592476	-0.160579442875	0.997152412766	-0.0145587701493	0.934662930414	-143.010485961	51.0493044906	-20.3751085732
69	9.62543288082	-2.85081511038	-2.67142327496	4.55650991816	-0.270871559447	5.81384912037	-1.04326406243	2.14246120664	2.16557613227	2.03861163762	0.0296263256247	-1.02918244325	-0.755613775572	-0.21390550323	0.646013902587	1.15155491515	-0.288270209737	-0.332398942463	1.03237746377	0.124452064315	1.14521223524	-151.802819753	54.1780893125	-18.6085749611
70	3.2978623357	-1.08369179687	0.651802805671	4.04751074967	0.169028566591	0.630410326973	0.874131450749	0.980992636483	1.12635813003	-0.871302571833	-0.586885757826	0.867905563135	-0.57367605923	-0.735611623355	-0.166428940033	0.516980363566	-0.0739561415334	0.0198280267196	1.83484893284	0.402446828217	1.79374374994	-162.205466596	55.3248888741	-16.3676214833

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 54 through 71 )	A	A	54 - 71	1 - 18
2	2	chain 'A' and (resid 72 through 93 )	A	A	72 - 93	19 - 40
3	3	chain 'A' and (resid 94 through 163 )	A	A	94 - 163	41 - 110
4	4	chain 'A' and (resid 164 through 175 )	A	A	164 - 175	111 - 122
5	5	chain 'H' and (resid 19 through 41 )	H	B	19 - 41	1 - 23
6	6	chain 'H' and (resid 42 through 75 )	H	B	42 - 75	24 - 57
7	7	chain 'H' and (resid 76 through 94 )	H	B	76 - 94	58 - 76
8	8	chain 'H' and (resid 95 through 110 )	H	B	95 - 110	77 - 92
9	9	chain 'H' and (resid 111 through 150 )	H	B	111 - 150	93 - 132
10	10	chain 'H' and (resid 151 through 214 )	H	B	151 - 214	133 - 196
11	11	chain 'H' and (resid 215 through 239 )	H	B	215 - 239	197 - 221
12	12	chain 'L' and (resid 22 through 83 )	L	C	22 - 83	1 - 62
13	13	chain 'L' and (resid 84 through 95 )	L	C	84 - 95	63 - 74
14	14	chain 'L' and (resid 96 through 170 )	L	C	96 - 170	75 - 149
15	15	chain 'L' and (resid 171 through 193 )	L	C	171 - 193	150 - 172
16	16	chain 'L' and (resid 194 through 230 )	L	C	194 - 230	173 - 209
17	17	chain 'B' and (resid 54 through 71 )	B	D	54 - 71	1 - 18
18	18	chain 'B' and (resid 72 through 91 )	B	D	72 - 91	19 - 38
19	19	chain 'B' and (resid 92 through 175 )	B	D	92 - 175	39 - 122
20	20	chain 'I' and (resid 19 through 58 )	I	E	19 - 58	1 - 40
21	21	chain 'I' and (resid 59 through 145 )	I	E	59 - 145	41 - 127
22	22	chain 'I' and (resid 146 through 239 )	I	E	146 - 239	128 - 221
23	23	chain 'M' and (resid 22 through 45 )	M	F	22 - 45	1 - 24
24	24	chain 'M' and (resid 46 through 95 )	M	F	46 - 95	25 - 74
25	25	chain 'M' and (resid 96 through 133 )	M	F	96 - 133	75 - 112
26	26	chain 'M' and (resid 134 through 148 )	M	F	134 - 148	113 - 127
27	27	chain 'M' and (resid 149 through 183 )	M	F	149 - 183	128 - 162
28	28	chain 'M' and (resid 184 through 207 )	M	F	184 - 207	163 - 186
29	29	chain 'M' and (resid 208 through 217 )	M	F	208 - 217	187 - 196
30	30	chain 'M' and (resid 218 through 230 )	M	F	218 - 230	197 - 209
31	31	chain 'C' and (resid 54 through 71 )	C	G	54 - 71	1 - 18
32	32	chain 'C' and (resid 72 through 91 )	C	G	72 - 91	19 - 38
33	33	chain 'C' and (resid 92 through 175 )	C	G	92 - 175	39 - 122
34	34	chain 'J' and (resid 19 through 35 )	J	H	19 - 35	1 - 17
35	35	chain 'J' and (resid 36 through 58 )	J	H	36 - 58	18 - 40
36	36	chain 'J' and (resid 59 through 69 )	J	H	59 - 69	41 - 51
37	37	chain 'J' and (resid 70 through 82 )	J	H	70 - 82	52 - 64
38	38	chain 'J' and (resid 83 through 117 )	J	H	83 - 117	65 - 99
39	39	chain 'J' and (resid 118 through 161 )	J	H	118 - 161	100 - 143
40	40	chain 'J' and (resid 162 through 183 )	J	H	162 - 183	144 - 165
41	41	chain 'J' and (resid 184 through 225 )	J	H	184 - 225	166 - 207
42	42	chain 'J' and (resid 226 through 239 )	J	H	226 - 239	208 - 221
43	43	chain 'N' and (resid 22 through 39 )	N	I	22 - 39	1 - 18
44	44	chain 'N' and (resid 40 through 53 )	N	I	40 - 53	19 - 32
45	45	chain 'N' and (resid 54 through 64 )	N	I	54 - 64	33 - 43
46	46	chain 'N' and (resid 65 through 83 )	N	I	65 - 83	44 - 62
47	47	chain 'N' and (resid 84 through 95 )	N	I	84 - 95	63 - 74
48	48	chain 'N' and (resid 96 through 114 )	N	I	96 - 114	75 - 93
49	49	chain 'N' and (resid 115 through 133 )	N	I	115 - 133	94 - 112
50	50	chain 'N' and (resid 134 through 148 )	N	I	134 - 148	113 - 127
51	51	chain 'N' and (resid 149 through 170 )	N	I	149 - 170	128 - 149
52	52	chain 'N' and (resid 171 through 192 )	N	I	171 - 192	150 - 171
53	53	chain 'N' and (resid 193 through 207 )	N	I	193 - 207	172 - 186
54	54	chain 'N' and (resid 208 through 230 )	N	I	208 - 230	187 - 209
55	55	chain 'D' and (resid 54 through 71 )	D	J	54 - 71	1 - 18
56	56	chain 'D' and (resid 72 through 92 )	D	J	72 - 92	19 - 39
57	57	chain 'D' and (resid 93 through 149 )	D	J	93 - 149	40 - 96
58	58	chain 'D' and (resid 150 through 175 )	D	J	150 - 175	97 - 122
59	59	chain 'K' and (resid 19 through 35 )	K	K	19 - 35	1 - 17
60	60	chain 'K' and (resid 36 through 58 )	K	K	36 - 58	18 - 40
61	61	chain 'K' and (resid 59 through 101 )	K	K	59 - 101	41 - 83
62	62	chain 'K' and (resid 102 through 145 )	K	K	102 - 145	84 - 127
63	63	chain 'K' and (resid 146 through 214 )	K	K	146 - 214	128 - 196
64	64	chain 'K' and (resid 215 through 239 )	K	K	215 - 239	197 - 221
65	65	chain 'O' and (resid 22 through 53 )	O	L	22 - 53	1 - 32
66	66	chain 'O' and (resid 54 through 83 )	O	L	54 - 83	33 - 62
67	67	chain 'O' and (resid 84 through 95 )	O	L	84 - 95	63 - 74
68	68	chain 'O' and (resid 96 through 170 )	O	L	96 - 170	75 - 149
69	69	chain 'O' and (resid 171 through 192 )	O	L	171 - 192	150 - 171
70	70	chain 'O' and (resid 193 through 230 )	O	L	193 - 230	172 - 209