PDB-7op2: Chadox1/ Chimpanzee adenovirus Y25 fiber knob protein

Basic information

• Entry: Database: PDB / ID: 7op2
• Title: Chadox1/ Chimpanzee adenovirus Y25 fiber knob protein
• Components: Fiber
• Keywords: VIRAL PROTEIN / Fiber knob / adenovirus / fiber protein / spike / fiber / chimpanzee adenovirus / simian adenovirus / ChAdOx1 / ChAd-Y25 / Y25 / Chimp Ad / ChAdV-Y25 / cell binding / CAR

Function / homology

Function:

adhesion receptor-mediated virion attachment to host cell / viral capsid / cell adhesion / symbiont entry into host cell / host cell nucleus / metal ion binding

Domain/homology:

Adenoviral fibre protein, knob / Adenoviral fibre protein (knob domain) / Adenoviral fibre protein, repeat/shaft region / Adenoviral fibre protein (repeat/shaft region) / Adenovirus fibre protein / Attachment protein shaft domain superfamily / Adenovirus pIV-like, attachment domain

Component:

Fiber

• Biological species: Chimpanzee adenovirus Y25
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.59 Å
• Authors: Rizkallah, P.J. / Baker, A.T. / Parker, A.L. / Teijeira Crespo, A. / Lipka-Lloyd, M.

Citation

Journal: Sci Adv / Year: 2021
Title: ChAdOx1 interacts with CAR and PF4 with implications for thrombosis with thrombocytopenia syndrome.
Authors: Alexander T Baker / Ryan J Boyd / Daipayan Sarkar / Alicia Teijeira-Crespo / Chun Kit Chan / Emily Bates / Kasim Waraich / John Vant / Eric Wilson / Chloe D Truong / Magdalena Lipka-Lloyd / Petra Fromme / Josh Vermaas / Dewight Williams / LeeAnn Machiesky / Meike Heurich / Bolni M Nagalo / Lynda Coughlan / Scott Umlauf / Po-Lin Chiu / Pierre J Rizkallah / Taylor S Cohen / Alan L Parker / Abhishek Singharoy / Mitesh J Borad /
Abstract: Vaccines derived from chimpanzee adenovirus Y25 (ChAdOx1), human adenovirus type 26 (HAdV-D26), and human adenovirus type 5 (HAdV-C5) are critical in combatting the severe acute respiratory coronavirus 2 (SARS-CoV-2) pandemic. As part of the largest vaccination campaign in history, ultrarare side effects not seen in phase 3 trials, including thrombosis with thrombocytopenia syndrome (TTS), a rare condition resembling heparin-induced thrombocytopenia (HIT), have been observed. This study demonstrates that all three adenoviruses deployed as vaccination vectors versus SARS-CoV-2 bind to platelet factor 4 (PF4), a protein implicated in the pathogenesis of HIT. We have determined the structure of the ChAdOx1 viral vector and used it in state-of-the-art computational simulations to demonstrate an electrostatic interaction mechanism with PF4, which was confirmed experimentally by surface plasmon resonance. These data confirm that PF4 is capable of forming stable complexes with clinically relevant adenoviruses, an important step in unraveling the mechanisms underlying TTS.

#1: Journal: Biorxiv / Year: 2021
Title: The Structure of ChAdOx1/AZD-1222 Reveals Interactions with CAR and PF4 with Implications for Vaccine-induced Immune Thrombotic Thrombocytopenia
Authors: Baker, A.T. / Boyd, R.J. / Sarkar, D. / Vant, J. / Crespo, A.T. / Truong, C.D. / Bates, E. / Wilson, E. / Chan, C.K. / Lipka-Lloyd, M. / Fromme, P. / Nagalo, M.B. / Heurich, M. / Williams, D. / Chiu, P.L. / Rizkallah, P.J. / Parker, A.L. / Singharoy, A. / Borad, M.J.

History

Deposition	May 28, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 23, 2021	Provider: repository / Type: Initial release
Revision 1.1	Dec 29, 2021	Group: Database references / Refinement description Category: citation / citation_author / database_2 / pdbx_refine_tls_group Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_refine_tls_group.beg_auth_seq_id / _pdbx_refine_tls_group.end_auth_seq_id
Revision 1.2	Jan 31, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / citation / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _citation.journal_id_ISSN / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: Fiber

B: Fiber

C: Fiber

D: Fiber

E: Fiber

F: Fiber

G: Fiber

H: Fiber

I: Fiber

J: Fiber

K: Fiber

L: Fiber

hetero molecules

Summary:

• 249 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	248,521	37
Polymers	246,937	12
Non-polymers	1,584	25
Water	21,726	1206

1

A: Fiber

B: Fiber

C: Fiber

hetero molecules

Summary:

• defined by author&software
• Evidence: homology
• 61.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	61,898	6
Polymers	61,734	3
Non-polymers	164	3
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	6570 Å2
ΔGint	-28 kcal/mol
Surface area	21710 Å2
Method	PISA

2

D: Fiber

E: Fiber

F: Fiber

hetero molecules

Summary:

• defined by author&software
• 62.2 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	62,245	10
Polymers	61,734	3
Non-polymers	511	7
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	7200 Å2
ΔGint	-19 kcal/mol
Surface area	22140 Å2
Method	PISA

3

G: Fiber

H: Fiber

I: Fiber

hetero molecules

Summary:

• defined by author&software
• 62.3 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	62,333	13
Polymers	61,734	3
Non-polymers	599	10
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	7440 Å2
ΔGint	-14 kcal/mol
Surface area	21830 Å2
Method	PISA

4

J: Fiber

K: Fiber

L: Fiber

hetero molecules

Summary:

• defined by author&software
• 62 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	62,045	8
Polymers	61,734	3
Non-polymers	310	5
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	6750 Å2
ΔGint	-23 kcal/mol
Surface area	21370 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	98.427, 112.260, 98.605
Angle α, β, γ (deg.)	90.000, 92.610, 90.000
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	A
2	4	E
1	5	A
2	5	F
1	6	A
2	6	G
1	7	A
2	7	H
1	8	A
2	8	I
1	9	A
2	9	J
1	10	A
2	10	K
1	11	A
2	11	L
1	12	B
2	12	C
1	13	B
2	13	D
1	14	B
2	14	E
1	15	B
2	15	F
1	16	B
2	16	G
1	17	B
2	17	H
1	18	B
2	18	I
1	19	B
2	19	J
1	20	B
2	20	K
1	21	B
2	21	L
1	22	C
2	22	D
1	23	C
2	23	E
1	24	C
2	24	F
1	25	C
2	25	G
1	26	C
2	26	H
1	27	C
2	27	I
1	28	C
2	28	J
1	29	C
2	29	K
1	30	C
2	30	L
1	31	D
2	31	E
1	32	D
2	32	F
1	33	D
2	33	G
1	34	D
2	34	H
1	35	D
2	35	I
1	36	D
2	36	J
1	37	D
2	37	K
1	38	D
2	38	L
1	39	E
2	39	F
1	40	E
2	40	G
1	41	E
2	41	H
1	42	E
2	42	I
1	43	E
2	43	J
1	44	E
2	44	K
1	45	E
2	45	L
1	46	F
2	46	G
1	47	F
2	47	H
1	48	F
2	48	I
1	49	F
2	49	J
1	50	F
2	50	K
1	51	F
2	51	L
1	52	G
2	52	H
1	53	G
2	53	I
1	54	G
2	54	J
1	55	G
2	55	K
1	56	G
2	56	L
1	57	H
2	57	I
1	58	H
2	58	J
1	59	H
2	59	K
1	60	H
2	60	L
1	61	I
2	61	J
1	62	I
2	62	K
1	63	I
2	63	L
1	64	J
2	64	K
1	65	J
2	65	L
1	66	K
2	66	L

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: LYS / Beg label comp-ID: LYS / End auth comp-ID: GLU / End label comp-ID: GLU / Refine code: _ / Auth seq-ID: 186 - 372 / Label seq-ID: 1 - 187

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID
1	1	A	A
2	1	B	B
1	2	A	A
2	2	C	C
1	3	A	A
2	3	D	D
1	4	A	A
2	4	E	E
1	5	A	A
2	5	F	F
1	6	A	A
2	6	G	G
1	7	A	A
2	7	H	H
1	8	A	A
2	8	I	I
1	9	A	A
2	9	J	J
1	10	A	A
2	10	K	K
1	11	A	A
2	11	L	L
1	12	B	B
2	12	C	C
1	13	B	B
2	13	D	D
1	14	B	B
2	14	E	E
1	15	B	B
2	15	F	F
1	16	B	B
2	16	G	G
1	17	B	B
2	17	H	H
1	18	B	B
2	18	I	I
1	19	B	B
2	19	J	J
1	20	B	B
2	20	K	K
1	21	B	B
2	21	L	L
1	22	C	C
2	22	D	D
1	23	C	C
2	23	E	E
1	24	C	C
2	24	F	F
1	25	C	C
2	25	G	G
1	26	C	C
2	26	H	H
1	27	C	C
2	27	I	I
1	28	C	C
2	28	J	J
1	29	C	C
2	29	K	K
1	30	C	C
2	30	L	L
1	31	D	D
2	31	E	E
1	32	D	D
2	32	F	F
1	33	D	D
2	33	G	G
1	34	D	D
2	34	H	H
1	35	D	D
2	35	I	I
1	36	D	D
2	36	J	J
1	37	D	D
2	37	K	K
1	38	D	D
2	38	L	L
1	39	E	E
2	39	F	F
1	40	E	E
2	40	G	G
1	41	E	E
2	41	H	H
1	42	E	E
2	42	I	I
1	43	E	E
2	43	J	J
1	44	E	E
2	44	K	K
1	45	E	E
2	45	L	L
1	46	F	F
2	46	G	G
1	47	F	F
2	47	H	H
1	48	F	F
2	48	I	I
1	49	F	F
2	49	J	J
1	50	F	F
2	50	K	K
1	51	F	F
2	51	L	L
1	52	G	G
2	52	H	H
1	53	G	G
2	53	I	I
1	54	G	G
2	54	J	J
1	55	G	G
2	55	K	K
1	56	G	G
2	56	L	L
1	57	H	H
2	57	I	I
1	58	H	H
2	58	J	J
1	59	H	H
2	59	K	K
1	60	H	H
2	60	L	L
1	61	I	I
2	61	J	J
1	62	I	I
2	62	K	K
1	63	I	I
2	63	L	L
1	64	J	J
2	64	K	K
1	65	J	J
2	65	L	L
1	66	K	K
2	66	L	L

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66

Components

#1: Protein

A B C D E F G H I J K L
Fiber

Details:

Mass: 20578.074 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Chimpanzee adenovirus Y25 / Production host: Escherichia coli (E. coli) / Variant (production host): sg13009 / References: UniProt: G9G864

#2: Chemical

A-401 D-401 D-402 G-401
ChemComp-CA / CALCIUM ION

Details:

Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca

#3: Chemical

A-402 C-401 D-403 E-401 F-401 G-402 G-403 G-404 G-405 H-401 H-402 H-403 I-401 I-402 J-401 J-402 K-401 L-401 L-402
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL

Details:

Mass: 62.068 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: C₂H₆O₂

#4: Chemical

D-404 D-405 ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER

Details:

Mass: 122.143 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM

#5: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 1206 / 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: 2.2 ų/Da / Density % sol: 44.19 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 ; Details: 0.1 M CaCl2, 0.1 M MgCl2, 0.1 M PIPES pH7.0, 22.5 % v/v PEG Smear Medium and 0.2 M CaCl2, 0.1 M Tris pH8.0, 20 % w/v PEG 6000

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97628 Å
• Detector: Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: May 17, 2021
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97628 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.897
1	1	-h,-k,l	2	0.103

• Reflection: Resolution: 1.59→74.04 Å / Num. obs: 286462 / % possible obs: 100 % / Redundancy: 12.7 % / CC_1/2: 0.996 / R_merge(I) obs: 0.288 / R_pim(I) all: 0.084 / R_rim(I) all: 0.3 / Net I/σ(I): 5.7 / Num. measured all: 3635051

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Num. measured all	Num. unique obs	CC1/2	Rpim(I) all	Rrim(I) all	Net I/σ(I) obs	% possible all
1.59-1.68	13.4	3.342	557114	41679	0.367	0.948	3.476	0.8	99.9
5.03-74.04	14.4	0.094	133411	9275	0.998	0.025	0.097	19.7	100

Phasing

• Phasing: Method: molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	1.65 Å	74.04 Å
Translation	1.65 Å	74.04 Å

Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
PHASER	2.8.3	phasing
PDB_EXTRACT	3.27	data extraction
DIALS		data scaling

Refinement

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

1knb

Resolution: 1.59→74.04 Å / Cor.coef. F_o:F_c: 0.954 / Cor.coef. F_o:F_c free: 0.944 / WR_factor R_free: 0.2195 / WR_factor R_work: 0.198 / FOM work R set: 0.6293 / SU B: 8.813 / SU ML: 0.136 / SU R Cruickshank DPI: 0.1121 / SU R_free: 0.1039 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.112 / ESU R Free: 0.104 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2441	14210	5 %	RANDOM
Rwork	0.2238	-	-	-
obs	0.2248	271539	99.74 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso max: 95.19 Ų / B_iso mean: 24.827 Ų / B_iso min: 12.2 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.66 Å2	-0 Å2	-0 Å2
2-	-	-1.41 Å2	0 Å2
3-	-	-	0.74 Å2

Refinement step

Cycle: final / Resolution: 1.59→74.04 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17093	0	104	1206	18403
Biso mean	-	-	29.72	31.27	-
Num. residues	-	-	-	-	2216

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.013	18000
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	16522
X-RAY DIFFRACTION	r_angle_refined_deg	1.498	1.656	24583
X-RAY DIFFRACTION	r_angle_other_deg	1.339	1.575	38180
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.927	5	2297
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.853	24.404	747
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.598	15	2900
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.69	15	41
X-RAY DIFFRACTION	r_chiral_restr	0.077	0.2	2535
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	20624
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	4106

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	5787	0.08
1	2	B	5787	0.08
2	1	A	5819	0.11
2	2	C	5819	0.11
3	1	A	6022	0.08
3	2	D	6022	0.08
4	1	A	5941	0.1
4	2	E	5941	0.1
5	1	A	5885	0.11
5	2	F	5885	0.11
6	1	A	6009	0.09
6	2	G	6009	0.09
7	1	A	5770	0.1
7	2	H	5770	0.1
8	1	A	5835	0.11
8	2	I	5835	0.11
9	1	A	6025	0.08
9	2	J	6025	0.08
10	1	A	5719	0.1
10	2	K	5719	0.1
11	1	A	5724	0.09
11	2	L	5724	0.09
12	1	B	5837	0.09
12	2	C	5837	0.09
13	1	B	5858	0.08
13	2	D	5858	0.08
14	1	B	5882	0.09
14	2	E	5882	0.09
15	1	B	5817	0.09
15	2	F	5817	0.09
16	1	B	5838	0.09
16	2	G	5838	0.09
17	1	B	5848	0.09
17	2	H	5848	0.09
18	1	B	5800	0.1
18	2	I	5800	0.1
19	1	B	5799	0.09
19	2	J	5799	0.09
20	1	B	5810	0.09
20	2	K	5810	0.09
21	1	B	5822	0.08
21	2	L	5822	0.08
22	1	C	5855	0.1
22	2	D	5855	0.1
23	1	C	5850	0.1
23	2	E	5850	0.1
24	1	C	5894	0.08
24	2	F	5894	0.08
25	1	C	5820	0.11
25	2	G	5820	0.11
26	1	C	5788	0.1
26	2	H	5788	0.1
27	1	C	5849	0.09
27	2	I	5849	0.09
28	1	C	5786	0.11
28	2	J	5786	0.11
29	1	C	5863	0.09
29	2	K	5863	0.09
30	1	C	5827	0.08
30	2	L	5827	0.08
31	1	D	5926	0.1
31	2	E	5926	0.1
32	1	D	5933	0.1
32	2	F	5933	0.1
33	1	D	6045	0.08
33	2	G	6045	0.08
34	1	D	5744	0.11
34	2	H	5744	0.11
35	1	D	5837	0.11
35	2	I	5837	0.11
36	1	D	5950	0.09
36	2	J	5950	0.09
37	1	D	5720	0.1
37	2	K	5720	0.1
38	1	D	5743	0.09
38	2	L	5743	0.09
39	1	E	5983	0.11
39	2	F	5983	0.11
40	1	E	5995	0.1
40	2	G	5995	0.1
41	1	E	5871	0.1
41	2	H	5871	0.1
42	1	E	5918	0.11
42	2	I	5918	0.11
43	1	E	5933	0.11
43	2	J	5933	0.11
44	1	E	5849	0.09
44	2	K	5849	0.09
45	1	E	5835	0.09
45	2	L	5835	0.09
46	1	F	5853	0.12
46	2	G	5853	0.12
47	1	F	5697	0.11
47	2	H	5697	0.11
48	1	F	5918	0.09
48	2	I	5918	0.09
49	1	F	5818	0.11
49	2	J	5818	0.11
50	1	F	5682	0.1
50	2	K	5682	0.1
51	1	F	5781	0.07
51	2	L	5781	0.07
52	1	G	5777	0.1
52	2	H	5777	0.1
53	1	G	5848	0.11
53	2	I	5848	0.11
54	1	G	5952	0.1
54	2	J	5952	0.1
55	1	G	5752	0.11
55	2	K	5752	0.11
56	1	G	5754	0.09
56	2	L	5754	0.09
57	1	H	5691	0.11
57	2	I	5691	0.11
58	1	H	5739	0.11
58	2	J	5739	0.11
59	1	H	5789	0.1
59	2	K	5789	0.1
60	1	H	5700	0.11
60	2	L	5700	0.11
61	1	I	5783	0.11
61	2	J	5783	0.11
62	1	I	5625	0.11
62	2	K	5625	0.11
63	1	I	5754	0.07
63	2	L	5754	0.07
64	1	J	5613	0.11
64	2	K	5613	0.11
65	1	J	5621	0.1
65	2	L	5621	0.1
66	1	K	5694	0.1
66	2	L	5694	0.1

LS refinement shell

Resolution: 1.59→1.631 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.421	1025	-
Rwork	0.432	19563	-
all	-	20588	-
obs	-	-	97.77 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	1.1908	1.1009	-0.0374	1.8475	0.0227	1.1317	0.019	0.0241	-0.0699	-0.0681	-0.0479	-0.046	-0.015	0.075	0.0289	0.198	-0.006	-0.0129	0.2015	0.0094	0.0061	61.9044	12.2995	-15.6472
2	2.4185	-0.1517	-0.0555	1.4367	-0.4472	1.6083	0.0513	-0.3097	0.2203	0.217	-0.0824	0.0267	-0.1796	0.0385	0.031	0.2796	-0.0546	-0.0038	0.2669	-0.0248	0.0235	54.6683	13.3986	10.9721
3	1.938	0.0849	0.7067	1.2915	0.0999	2.3465	0.0553	-0.0581	-0.1694	0.0465	-0.0532	0.0953	0.1409	-0.155	-0.002	0.2507	-0.0442	0.0038	0.1829	-0.0076	0.0246	40.4751	-1.628	-6.5326
4	0.9617	0.4149	-0.1251	2.1652	-0.0958	1.117	-0.0123	0.0458	-0.0091	-0.0944	-0.0287	-0.131	-0.0374	0.0804	0.0411	0.1783	-0.0062	0.0023	0.195	0.0119	0.0097	15.0165	37.6832	-15.5657
5	3.068	0.0067	-0.2279	1.2304	-0.3375	1.7692	0.0242	-0.2951	0.3417	0.2725	-0.0145	0.0011	-0.229	-0.0054	-0.0097	0.2688	-0.0156	-0.0002	0.2274	-0.0193	0.0403	8.5533	38.2225	11.3299
6	1.8314	-0.2454	1.0658	1.2422	-0.3926	1.6421	0.0121	-0.0628	-0.1728	0.0799	0.002	0.078	0.0907	-0.0983	-0.0141	0.1959	-0.0235	0.0138	0.1692	0.0017	0.0287	-6.3767	23.4962	-6.2634
7	0.4556	0.3766	0.1629	2.2307	-0.0278	0.8448	-0.0059	0.0504	0.0417	-0.0752	-0.0601	0.0309	-0.0228	-0.0334	0.0659	0.1806	-0.0089	-0.0181	0.1862	-0.0078	0.0091	33.2982	-14.3977	32.5321
8	2.8343	-0.2314	0.3037	1.2866	0.4424	1.8596	0.053	-0.3542	-0.2047	0.2849	-0.067	-0.0395	0.1396	-0.1219	0.014	0.3044	-0.0749	-0.0171	0.2366	0.0226	0.0194	37.3469	-14.5443	59.8042
9	1.5906	-0.1653	-0.5346	1.2089	0.1756	1.7847	-0.0197	-0.0222	0.1215	0.0621	-0.0191	-0.1266	-0.0711	0.1416	0.0388	0.2106	-0.0503	-0.0381	0.1712	0.0125	0.0288	53.5654	-0.0445	43.9965
10	0.9537	0.7889	-0.0923	2.4337	0.2595	1.2208	-0.0261	0.1246	0.0351	-0.2043	-0.0474	0.1234	-0.0194	-0.1105	0.0735	0.2046	0.0054	-0.017	0.2101	-0.0134	0.0098	-13.5206	11.5612	32.1123
11	2.1343	-0.0951	-0.076	1.4047	0.4852	1.6788	0.0002	-0.2365	-0.2197	0.2535	-0.0468	-0.0194	0.1846	0.0356	0.0467	0.2499	-0.0208	0.0046	0.1904	0.014	0.026	-9.2521	10.9619	59.5211
12	1.7844	-0.1211	-0.902	0.8861	0.2044	2.2386	0.0242	0.0086	0.142	0.0006	-0.0081	-0.0722	-0.1328	0.1687	-0.0161	0.2362	-0.0419	-0.0176	0.1797	0.0067	0.0193	6.7079	25.354	43.174

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	186 - 402
2	X-RAY DIFFRACTION	2	B	186 - 372
3	X-RAY DIFFRACTION	3	C	186 - 401
4	X-RAY DIFFRACTION	4	D	186 - 405
5	X-RAY DIFFRACTION	5	E	186 - 401
6	X-RAY DIFFRACTION	6	F	186 - 401
7	X-RAY DIFFRACTION	7	G	186 - 405
8	X-RAY DIFFRACTION	8	H	186 - 403
9	X-RAY DIFFRACTION	9	I	186 - 402
10	X-RAY DIFFRACTION	10	J	186 - 402
11	X-RAY DIFFRACTION	11	K	186 - 401
12	X-RAY DIFFRACTION	12	L	186 - 402