PDB-8ti7: Crystal structure of profilin from Dermatophagoides pteronyssinus...

Basic information

• Entry: Database: PDB / ID: 8ti7
• Title: Crystal structure of profilin from Dermatophagoides pteronyssinus in complex with a poly(L-proline) peptide

Components

• Profilin
• poly(L-proline)

• Keywords: ALLERGEN / mite profilin / dust mite / allergy

Function / homology

Function:

regulation of cellular component biogenesis / regulation of cellular component organization / actin binding / cytoskeleton

Domain/homology:

Profilin conserved site / Profilin signature. / Profilin / Profilin / : / Profilin / Profilin superfamily

Component:

Profilin

• Biological species: Dermatophagoides pteronyssinus (European house dust mite); synthetic construct (others)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.397 Å
• Authors: O'Malley, A. / Sankaran, S. / Chruszcz, M.

Funding support

United States, 1items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	R01AI077653	United States

• Citation: Journal: Biol.Chem. / Year: 2024; Title: Structural homology of mite profilins to plant profilins is not indicative of allergic cross-reactivity.; Authors: O'Malley, A. / Sankaran, S. / Carriuolo, A. / Khatri, K. / Kowal, K. / Chruszcz, M.

History

Deposition	Jul 19, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 8, 2024	Provider: repository / Type: Initial release
Revision 1.1	Jun 19, 2024	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last

Assembly

Deposited unit

A: Profilin

C: Profilin

E: Profilin

G: Profilin

I: Profilin

K: Profilin

M: Profilin

O: Profilin

B: poly(L-proline)

D: poly(L-proline)

F: poly(L-proline)

H: poly(L-proline)

J: poly(L-proline)

L: poly(L-proline)

N: poly(L-proline)

P: poly(L-proline)

hetero molecules

Summary:

• 146 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	146,211	28
Polymers	145,058	16
Non-polymers	1,153	12
Water	2,900	161

1

A: Profilin

B: poly(L-proline)

hetero molecules

Summary:

• defined by author&software
• 18.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,420	5
Polymers	18,132	2
Non-polymers	288	3
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

2

C: Profilin

D: poly(L-proline)

Summary:

• defined by author&software
• 18.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,132	2
Polymers	18,132	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

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

Calculated values:

Method	PISA

3

E: Profilin

F: poly(L-proline)

Summary:

• defined by author&software
• 18.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,132	2
Polymers	18,132	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

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

Calculated values:

Method	PISA

4

G: Profilin

H: poly(L-proline)

hetero molecules

Summary:

• defined by author&software
• 18.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,228	3
Polymers	18,132	2
Non-polymers	96	1
Water	36	2

Symmetry operations:

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

Calculated values:

Method	PISA

5

I: Profilin

J: poly(L-proline)

hetero molecules

Summary:

• defined by author&software
• 18.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,324	4
Polymers	18,132	2
Non-polymers	192	2
Water	36	2

Symmetry operations:

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

Calculated values:

Method	PISA

6

K: Profilin

L: poly(L-proline)

hetero molecules

Summary:

• defined by author&software
• 18.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,324	4
Polymers	18,132	2
Non-polymers	192	2
Water	36	2

Symmetry operations:

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

Calculated values:

Method	PISA

7

M: Profilin

N: poly(L-proline)

hetero molecules

Summary:

• defined by author&software
• 18.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,324	4
Polymers	18,132	2
Non-polymers	192	2
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

8

O: Profilin

P: poly(L-proline)

hetero molecules

Summary:

• defined by author&software
• 18.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,324	4
Polymers	18,132	2
Non-polymers	192	2
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

Unit cell

Length a, b, c (Å)	152.802, 152.802, 186.854
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	146
Space group name H-M	H3

Components on special symmetry positions

ID	Model	Components
1	1	I-201- SO4
2	1	I-312- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	A
3	2	A
4	2	A
5	3	A
6	3	A
7	4	A
8	4	A
9	5	A
10	5	A
11	6	A
12	6	A
13	7	A
14	7	A
15	8	A
16	8	A
17	9	A
18	9	A
19	10	A
20	10	A
21	11	A
22	11	A
23	12	A
24	12	A
25	13	A
26	13	A
27	14	A
28	14	A
29	15	A
30	15	A
31	16	A
32	16	A
33	17	A
34	17	A
35	18	A
36	18	A
37	19	A
38	19	A
39	20	A
40	20	A
41	21	A
42	21	A
43	22	A
44	22	A
45	23	A
46	23	A
47	24	A
48	24	A
49	25	A
50	25	A
51	26	A
52	26	A
53	27	A
54	27	A
55	28	A
56	28	A
57	29	A
58	29	A
59	30	A
60	30	A
61	31	A
62	31	A
63	32	A
64	32	A
65	33	A
66	33	A
67	34	A
68	34	A
69	35	A
70	35	A
71	36	A
72	36	A
73	37	A
74	37	A
75	38	A
76	38	A
77	39	A
78	39	A
79	40	A
80	40	A
81	41	A
82	41	A
83	42	A
84	42	A
85	43	A
86	43	A
87	44	A
88	44	A
89	45	A
90	45	A
91	46	A
92	46	A
93	47	A
94	47	A
95	48	A
96	48	A
97	49	A
98	49	A
99	50	A
100	50	A
101	51	A
102	51	A
103	52	A
104	52	A
105	53	A
106	53	A
107	54	A
108	54	A
109	55	A
110	55	A
111	56	A
112	56	A

NCS domain segments:

Auth asym-ID: A / Label asym-ID: A

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth seq-ID	Label seq-ID
1	1	1	GLY	GLY	ASN	ASN	1 - 129	25 - 153
2	1	1	GLY	GLY	ASN	ASN	1 - 129	25 - 153
3	2	2	SER	SER	ASN	ASN	0 - 129	24 - 153
4	2	2	SER	SER	ASN	ASN	0 - 129	24 - 153
5	3	3	GLY	GLY	TYR	TYR	-1 - 130	23 - 154
6	3	3	GLY	GLY	TYR	TYR	-1 - 130	23 - 154
7	4	4	SER	SER	ASN	ASN	0 - 129	24 - 153
8	4	4	SER	SER	ASN	ASN	0 - 129	24 - 153
9	5	5	GLY	GLY	TYR	TYR	-1 - 130	23 - 154
10	5	5	GLY	GLY	TYR	TYR	-1 - 130	23 - 154
11	6	6	SER	SER	ASN	ASN	0 - 129	24 - 153
12	6	6	SER	SER	ASN	ASN	0 - 129	24 - 153
13	7	7	GLY	GLY	ASN	ASN	1 - 129	25 - 153
14	7	7	GLY	GLY	ASN	ASN	1 - 129	25 - 153
15	8	8	GLY	GLY	ASN	ASN	1 - 129	25 - 153
16	8	8	GLY	GLY	ASN	ASN	1 - 129	25 - 153
17	9	9	GLY	GLY	ASN	ASN	1 - 129	25 - 153
18	9	9	GLY	GLY	ASN	ASN	1 - 129	25 - 153
19	10	10	GLY	GLY	ASN	ASN	1 - 129	25 - 153
20	10	10	GLY	GLY	ASN	ASN	1 - 129	25 - 153
21	11	11	GLY	GLY	ASN	ASN	1 - 129	25 - 153
22	11	11	GLY	GLY	ASN	ASN	1 - 129	25 - 153
23	12	12	GLY	GLY	ASN	ASN	1 - 129	25 - 153
24	12	12	GLY	GLY	ASN	ASN	1 - 129	25 - 153
25	13	13	GLY	GLY	TYR	TYR	1 - 130	25 - 154
26	13	13	GLY	GLY	TYR	TYR	1 - 130	25 - 154
27	14	14	SER	SER	ASN	ASN	0 - 129	24 - 153
28	14	14	SER	SER	ASN	ASN	0 - 129	24 - 153
29	15	15	SER	SER	TYR	TYR	0 - 130	24 - 154
30	15	15	SER	SER	TYR	TYR	0 - 130	24 - 154
31	16	16	SER	SER	ASN	ASN	0 - 129	24 - 153
32	16	16	SER	SER	ASN	ASN	0 - 129	24 - 153
33	17	17	SER	SER	TYR	TYR	0 - 130	24 - 154
34	17	17	SER	SER	TYR	TYR	0 - 130	24 - 154
35	18	18	GLY	GLY	ASN	ASN	1 - 129	25 - 153
36	18	18	GLY	GLY	ASN	ASN	1 - 129	25 - 153
37	19	19	SER	SER	ASN	ASN	0 - 129	24 - 153
38	19	19	SER	SER	ASN	ASN	0 - 129	24 - 153
39	20	20	GLY	GLY	TYR	TYR	-1 - 130	23 - 154
40	20	20	GLY	GLY	TYR	TYR	-1 - 130	23 - 154
41	21	21	SER	SER	ASN	ASN	0 - 129	24 - 153
42	21	21	SER	SER	ASN	ASN	0 - 129	24 - 153
43	22	22	GLY	GLY	ASN	ASN	1 - 129	25 - 153
44	22	22	GLY	GLY	ASN	ASN	1 - 129	25 - 153
45	23	23	SER	SER	ASN	ASN	0 - 129	24 - 153
46	23	23	SER	SER	ASN	ASN	0 - 129	24 - 153
47	24	24	SER	SER	TYR	TYR	0 - 130	24 - 154
48	24	24	SER	SER	TYR	TYR	0 - 130	24 - 154
49	25	25	GLY	GLY	ASN	ASN	1 - 129	25 - 153
50	25	25	GLY	GLY	ASN	ASN	1 - 129	25 - 153
51	26	26	SER	SER	ASN	ASN	0 - 129	24 - 153
52	26	26	SER	SER	ASN	ASN	0 - 129	24 - 153
53	27	27	GLY	GLY	ASN	ASN	1 - 129	25 - 153
54	27	27	GLY	GLY	ASN	ASN	1 - 129	25 - 153
55	28	28	GLY	GLY	ASN	ASN	1 - 129	25 - 153
56	28	28	GLY	GLY	ASN	ASN	1 - 129	25 - 153
57	29	29	GLY	GLY	CYS	CYS	1 - 12	25 - 36
58	29	29	GLY	GLY	CYS	CYS	1 - 12	25 - 36
59	30	30	GLY	GLY	CYS	CYS	1 - 12	25 - 36
60	30	30	GLY	GLY	CYS	CYS	1 - 12	25 - 36
61	31	31	GLY	GLY	CYS	CYS	1 - 12	25 - 36
62	31	31	GLY	GLY	CYS	CYS	1 - 12	25 - 36
63	32	32	GLY	GLY	CYS	CYS	1 - 12	25 - 36
64	32	32	GLY	GLY	CYS	CYS	1 - 12	25 - 36
65	33	33	GLY	GLY	CYS	CYS	1 - 12	25 - 36
66	33	33	GLY	GLY	CYS	CYS	1 - 12	25 - 36
67	34	34	GLY	GLY	CYS	CYS	1 - 12	25 - 36
68	34	34	GLY	GLY	CYS	CYS	1 - 12	25 - 36
69	35	35	GLY	GLY	CYS	CYS	1 - 12	25 - 36
70	35	35	GLY	GLY	CYS	CYS	1 - 12	25 - 36
71	36	36	GLY	GLY	CYS	CYS	1 - 12	25 - 36
72	36	36	GLY	GLY	CYS	CYS	1 - 12	25 - 36
73	37	37	GLY	GLY	CYS	CYS	1 - 12	25 - 36
74	37	37	GLY	GLY	CYS	CYS	1 - 12	25 - 36
75	38	38	GLY	GLY	CYS	CYS	1 - 12	25 - 36
76	38	38	GLY	GLY	CYS	CYS	1 - 12	25 - 36
77	39	39	GLY	GLY	CYS	CYS	1 - 12	25 - 36
78	39	39	GLY	GLY	CYS	CYS	1 - 12	25 - 36
79	40	40	GLY	GLY	CYS	CYS	1 - 12	25 - 36
80	40	40	GLY	GLY	CYS	CYS	1 - 12	25 - 36
81	41	41	GLY	GLY	CYS	CYS	1 - 12	25 - 36
82	41	41	GLY	GLY	CYS	CYS	1 - 12	25 - 36
83	42	42	GLY	GLY	CYS	CYS	1 - 12	25 - 36
84	42	42	GLY	GLY	CYS	CYS	1 - 12	25 - 36
85	43	43	GLY	GLY	CYS	CYS	1 - 12	25 - 36
86	43	43	GLY	GLY	CYS	CYS	1 - 12	25 - 36
87	44	44	GLY	GLY	CYS	CYS	1 - 12	25 - 36
88	44	44	GLY	GLY	CYS	CYS	1 - 12	25 - 36
89	45	45	GLY	GLY	CYS	CYS	1 - 12	25 - 36
90	45	45	GLY	GLY	CYS	CYS	1 - 12	25 - 36
91	46	46	GLY	GLY	CYS	CYS	1 - 12	25 - 36
92	46	46	GLY	GLY	CYS	CYS	1 - 12	25 - 36
93	47	47	GLY	GLY	CYS	CYS	1 - 12	25 - 36
94	47	47	GLY	GLY	CYS	CYS	1 - 12	25 - 36
95	48	48	GLY	GLY	CYS	CYS	1 - 12	25 - 36
96	48	48	GLY	GLY	CYS	CYS	1 - 12	25 - 36
97	49	49	GLY	GLY	CYS	CYS	1 - 12	25 - 36
98	49	49	GLY	GLY	CYS	CYS	1 - 12	25 - 36
99	50	50	GLY	GLY	CYS	CYS	1 - 12	25 - 36
100	50	50	GLY	GLY	CYS	CYS	1 - 12	25 - 36
101	51	51	GLY	GLY	CYS	CYS	1 - 12	25 - 36
102	51	51	GLY	GLY	CYS	CYS	1 - 12	25 - 36
103	52	52	GLY	GLY	CYS	CYS	1 - 12	25 - 36
104	52	52	GLY	GLY	CYS	CYS	1 - 12	25 - 36
105	53	53	GLY	GLY	CYS	CYS	1 - 12	25 - 36
106	53	53	GLY	GLY	CYS	CYS	1 - 12	25 - 36
107	54	54	GLY	GLY	CYS	CYS	1 - 12	25 - 36
108	54	54	GLY	GLY	CYS	CYS	1 - 12	25 - 36
109	55	55	GLY	GLY	CYS	CYS	1 - 12	25 - 36
110	55	55	GLY	GLY	CYS	CYS	1 - 12	25 - 36
111	56	56	GLY	GLY	CYS	CYS	1 - 12	25 - 36
112	56	56	GLY	GLY	CYS	CYS	1 - 12	25 - 36

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56
29	Local NCS retraints between domains: 57 58
30	Local NCS retraints between domains: 59 60
31	Local NCS retraints between domains: 61 62
32	Local NCS retraints between domains: 63 64
33	Local NCS retraints between domains: 65 66
34	Local NCS retraints between domains: 67 68
35	Local NCS retraints between domains: 69 70
36	Local NCS retraints between domains: 71 72
37	Local NCS retraints between domains: 73 74
38	Local NCS retraints between domains: 75 76
39	Local NCS retraints between domains: 77 78
40	Local NCS retraints between domains: 79 80
41	Local NCS retraints between domains: 81 82
42	Local NCS retraints between domains: 83 84
43	Local NCS retraints between domains: 85 86
44	Local NCS retraints between domains: 87 88
45	Local NCS retraints between domains: 89 90
46	Local NCS retraints between domains: 91 92
47	Local NCS retraints between domains: 93 94
48	Local NCS retraints between domains: 95 96
49	Local NCS retraints between domains: 97 98
50	Local NCS retraints between domains: 99 100
51	Local NCS retraints between domains: 101 102
52	Local NCS retraints between domains: 103 104
53	Local NCS retraints between domains: 105 106
54	Local NCS retraints between domains: 107 108
55	Local NCS retraints between domains: 109 110
56	Local NCS retraints between domains: 111 112

Components

#1: Protein

A C E G I K M O
Profilin

Details:

Mass: 16948.895 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Dermatophagoides pteronyssinus (European house dust mite)
Gene: LOC113791125 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2L0EBJ5

#2: Protein/peptide

B D F H J L N P
poly(L-proline)

Details:

Mass: 1183.393 Da / Num. of mol.: 8 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

#3: Chemical

A-201 A-202 A-203 G-201 I-201 I-202 K-201 K-202 M-201 M-202 O-201 O-202
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: SO₄

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 161 / 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: 2.89 ų/Da / Density % sol: 57.5 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, sitting drop / Details: 0.1 M BIS-TRIS pH 6.5, 2 M ammonium sulfate

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 13, 2022
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1

Reflection twin

Type	Crystal-ID	ID	Operator	Domain-ID	Fraction
pseudo-merohedral	1	1	H, K, L	1	0.2356
pseudo-merohedral	2	2	K, H, -L	2	0.0842
pseudo-merohedral	3	3	-1/3H-2/3K-2/3L, -2/3H-1/3K+2/3L, -2/3H+2/3K-1/3L	3	0.1611
pseudo-merohedral	4	4	-2/3H-1/3K+2/3L, -1/3H-2/3K-2/3L, 2/3H-2/3K+1/3L	4	0.1219
pseudo-merohedral	5	5	1/3H-1/3K+2/3L, -H, -2/3H-4/3K-1/3L	5	0.0759
pseudo-merohedral	6	6	-K, -1/3H+1/3K-2/3L, 4/3H+2/3K-1/3L	6	0.0686
pseudo-merohedral	7	7	-1/3H+1/3K-2/3L, -K, -4/3H-2/3K+1/3L	7	0.1329
pseudo-merohedral	8	8	-H, 1/3H-1/3K+2/3L, 2/3H+4/3K+1/3L	8	0.1198

• Reflection: Resolution: 2.397→40 Å / Num. obs: 63158 / % possible obs: 99.4 % / Observed criterion σ(I): -3 / Redundancy: 4.9 % / CC_1/2: 0.999 / CC star: 1 / R_merge(I) obs: 0.069 / R_pim(I) all: 0.036 / R_rim(I) all: 0.078 / R_sym value: 0.069 / Net I/σ(I): 30.4
• Reflection shell: Resolution: 2.4→2.44 Å / Redundancy: 5.2 % / R_merge(I) obs: 0.662 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 3136 / CC_1/2: 0.687 / CC star: 0.902 / R_pim(I) all: 0.318 / R_rim(I) all: 0.735 / R_sym value: 0.662 / % possible all: 99.7

Processing

Software

Name	Version	Classification
REFMAC	5.8.0415	refinement
HKL-3000		data reduction
HKL-3000		data scaling
MOLREP		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.397→34.161 Å / Cor.coef. F_o:F_c: 0.969 / Cor.coef. F_o:F_c free: 0.966 / SU B: 8.1 / SU ML: 0.134 / Cross valid method: FREE R-VALUE / ESU R: 0.051 / ESU R Free: 0.039
Details: Hydrogens have been added in their riding positions

	Rfactor	Num. reflection	% reflection
Rfree	0.1948	3203	5.073 %
Rwork	0.1657	59930	-
all	0.167	-	-
obs	-	63133	98.846 %

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

Displacement parameters

B_iso mean: 74.893 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-16.148 Å2	-0 Å2	-0 Å2
2-	-	-16.148 Å2	-0 Å2
3-	-	-	32.297 Å2

Refinement step

Cycle: LAST / Resolution: 2.397→34.161 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8608	0	60	161	8829

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.012	8864
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	8201
X-RAY DIFFRACTION	r_angle_refined_deg	1.373	1.664	12137
X-RAY DIFFRACTION	r_angle_other_deg	1.057	1.574	18964
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.609	5	1129
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	6.959	5	40
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.676	10	1310
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	13.947	10	374
X-RAY DIFFRACTION	r_chiral_restr	0.068	0.2	1352
X-RAY DIFFRACTION	r_chiral_restr_other	1.537	0.2	8
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	10567
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	1873
X-RAY DIFFRACTION	r_nbd_refined	0.207	0.2	1616
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.229	0.2	7329
X-RAY DIFFRACTION	r_nbtor_refined	0.177	0.2	4297
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.084	0.2	4666
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.147	0.2	308
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.044	0.2	4
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.242	0.2	13
X-RAY DIFFRACTION	r_nbd_other	0.225	0.2	48
X-RAY DIFFRACTION	r_mcbond_it	6.316	5.199	4564
X-RAY DIFFRACTION	r_mcbond_other	6.314	5.199	4564
X-RAY DIFFRACTION	r_mcangle_it	8.715	9.332	5677
X-RAY DIFFRACTION	r_mcangle_other	8.714	9.333	5678
X-RAY DIFFRACTION	r_scbond_it	6.221	5.399	4300
X-RAY DIFFRACTION	r_scbond_other	6.179	5.399	4253
X-RAY DIFFRACTION	r_scangle_it	8.598	9.823	6460
X-RAY DIFFRACTION	r_scangle_other	8.606	9.828	6389
X-RAY DIFFRACTION	r_lrange_it	10.977	47.176	9311
X-RAY DIFFRACTION	r_lrange_other	10.976	47.179	9312
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.099	0.05	3822
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.102	0.05	3834
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.102	0.05	3846
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.108	0.05	3800
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.109	0.05	3872
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.103	0.05	3816
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.106	0.05	3756
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.096	0.05	3842
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.094	0.05	3772
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.093	0.05	3825
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.096	0.05	3837
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.091	0.05	3838
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.095	0.05	3878
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.096	0.05	3765
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.109	0.05	3862
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.095	0.05	3843
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.097	0.05	3906
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.099	0.05	3792
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.104	0.05	3764
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.096	0.05	3876
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.1	0.05	3736
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.102	0.05	3759
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.102	0.05	3842
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.106	0.05	3875
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.099	0.05	3812
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.102	0.05	3817
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.095	0.05	3803
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.097	0.05	3781
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.072	0.05	247
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.066	0.05	247
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.06	0.05	248
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.016	0.05	250
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.036	0.05	252
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.023	0.05	250
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.132	0.05	248
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.072	0.05	246
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.1	0.05	244
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.07	0.05	248
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.071	0.05	248
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.07	0.05	247
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.148	0.05	246
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.089	0.05	244
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.063	0.05	245
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.066	0.05	248
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.058	0.05	246
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.14	0.05	246
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.062	0.05	248
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.066	0.05	248
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.063	0.05	247
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.145	0.05	247
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.024	0.05	252
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.023	0.05	251
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.13	0.05	252
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.032	0.05	252
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.133	0.05	251
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.132	0.05	249

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.09865	0.0501
1	2	A	X-RAY DIFFRACTION	Local ncs	0.09865	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.10168	0.05009
2	4	A	X-RAY DIFFRACTION	Local ncs	0.10168	0.05009
3	5	A	X-RAY DIFFRACTION	Local ncs	0.10244	0.05009
3	6	A	X-RAY DIFFRACTION	Local ncs	0.10244	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.10773	0.05009
4	8	A	X-RAY DIFFRACTION	Local ncs	0.10773	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.1087	0.05009
5	10	A	X-RAY DIFFRACTION	Local ncs	0.1087	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.10347	0.05009
6	12	A	X-RAY DIFFRACTION	Local ncs	0.10347	0.05009
7	13	A	X-RAY DIFFRACTION	Local ncs	0.10609	0.05009
7	14	A	X-RAY DIFFRACTION	Local ncs	0.10609	0.05009
8	15	A	X-RAY DIFFRACTION	Local ncs	0.09607	0.0501
8	16	A	X-RAY DIFFRACTION	Local ncs	0.09607	0.0501
9	17	A	X-RAY DIFFRACTION	Local ncs	0.09418	0.0501
9	18	A	X-RAY DIFFRACTION	Local ncs	0.09418	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.09317	0.0501
10	20	A	X-RAY DIFFRACTION	Local ncs	0.09317	0.0501
11	21	A	X-RAY DIFFRACTION	Local ncs	0.09645	0.05009
11	22	A	X-RAY DIFFRACTION	Local ncs	0.09645	0.05009
12	23	A	X-RAY DIFFRACTION	Local ncs	0.09066	0.05009
12	24	A	X-RAY DIFFRACTION	Local ncs	0.09066	0.05009
13	25	A	X-RAY DIFFRACTION	Local ncs	0.09515	0.0501
13	26	A	X-RAY DIFFRACTION	Local ncs	0.09515	0.0501
14	27	A	X-RAY DIFFRACTION	Local ncs	0.09574	0.05009
14	28	A	X-RAY DIFFRACTION	Local ncs	0.09574	0.05009
15	29	A	X-RAY DIFFRACTION	Local ncs	0.10874	0.05009
15	30	A	X-RAY DIFFRACTION	Local ncs	0.10874	0.05009
16	31	A	X-RAY DIFFRACTION	Local ncs	0.09537	0.05009
16	32	A	X-RAY DIFFRACTION	Local ncs	0.09537	0.05009
17	33	A	X-RAY DIFFRACTION	Local ncs	0.09657	0.05009
17	34	A	X-RAY DIFFRACTION	Local ncs	0.09657	0.05009
18	35	A	X-RAY DIFFRACTION	Local ncs	0.09924	0.05009
18	36	A	X-RAY DIFFRACTION	Local ncs	0.09924	0.05009
19	37	A	X-RAY DIFFRACTION	Local ncs	0.10433	0.05009
19	38	A	X-RAY DIFFRACTION	Local ncs	0.10433	0.05009
20	39	A	X-RAY DIFFRACTION	Local ncs	0.09645	0.05009
20	40	A	X-RAY DIFFRACTION	Local ncs	0.09645	0.05009
21	41	A	X-RAY DIFFRACTION	Local ncs	0.10043	0.05009
21	42	A	X-RAY DIFFRACTION	Local ncs	0.10043	0.05009
22	43	A	X-RAY DIFFRACTION	Local ncs	0.10236	0.05009
22	44	A	X-RAY DIFFRACTION	Local ncs	0.10236	0.05009
23	45	A	X-RAY DIFFRACTION	Local ncs	0.10174	0.05009
23	46	A	X-RAY DIFFRACTION	Local ncs	0.10174	0.05009
24	47	A	X-RAY DIFFRACTION	Local ncs	0.10581	0.05009
24	48	A	X-RAY DIFFRACTION	Local ncs	0.10581	0.05009
25	49	A	X-RAY DIFFRACTION	Local ncs	0.09934	0.05009
25	50	A	X-RAY DIFFRACTION	Local ncs	0.09934	0.05009
26	51	A	X-RAY DIFFRACTION	Local ncs	0.10226	0.05009
26	52	A	X-RAY DIFFRACTION	Local ncs	0.10226	0.05009
27	53	A	X-RAY DIFFRACTION	Local ncs	0.09537	0.05009
27	54	A	X-RAY DIFFRACTION	Local ncs	0.09537	0.05009
28	55	A	X-RAY DIFFRACTION	Local ncs	0.0966	0.05009
28	56	A	X-RAY DIFFRACTION	Local ncs	0.0966	0.05009
29	57	A	X-RAY DIFFRACTION	Local ncs	0.07218	0.05005
29	58	A	X-RAY DIFFRACTION	Local ncs	0.07218	0.05005
30	59	A	X-RAY DIFFRACTION	Local ncs	0.06626	0.05005
30	60	A	X-RAY DIFFRACTION	Local ncs	0.06626	0.05005
31	61	A	X-RAY DIFFRACTION	Local ncs	0.06028	0.05004
31	62	A	X-RAY DIFFRACTION	Local ncs	0.06028	0.05004
32	63	A	X-RAY DIFFRACTION	Local ncs	0.01621	0.05005
32	64	A	X-RAY DIFFRACTION	Local ncs	0.01621	0.05005
33	65	A	X-RAY DIFFRACTION	Local ncs	0.0363	0.05006
33	66	A	X-RAY DIFFRACTION	Local ncs	0.0363	0.05006
34	67	A	X-RAY DIFFRACTION	Local ncs	0.02256	0.05005
34	68	A	X-RAY DIFFRACTION	Local ncs	0.02256	0.05005
35	69	A	X-RAY DIFFRACTION	Local ncs	0.13194	0.05005
35	70	A	X-RAY DIFFRACTION	Local ncs	0.13194	0.05005
36	71	A	X-RAY DIFFRACTION	Local ncs	0.07206	0.05005
36	72	A	X-RAY DIFFRACTION	Local ncs	0.07206	0.05005
37	73	A	X-RAY DIFFRACTION	Local ncs	0.09952	0.05004
37	74	A	X-RAY DIFFRACTION	Local ncs	0.09952	0.05004
38	75	A	X-RAY DIFFRACTION	Local ncs	0.07026	0.05006
38	76	A	X-RAY DIFFRACTION	Local ncs	0.07026	0.05006
39	77	A	X-RAY DIFFRACTION	Local ncs	0.07103	0.05006
39	78	A	X-RAY DIFFRACTION	Local ncs	0.07103	0.05006
40	79	A	X-RAY DIFFRACTION	Local ncs	0.0697	0.05006
40	80	A	X-RAY DIFFRACTION	Local ncs	0.0697	0.05006
41	81	A	X-RAY DIFFRACTION	Local ncs	0.14842	0.05006
41	82	A	X-RAY DIFFRACTION	Local ncs	0.14842	0.05006
42	83	A	X-RAY DIFFRACTION	Local ncs	0.08929	0.05004
42	84	A	X-RAY DIFFRACTION	Local ncs	0.08929	0.05004
43	85	A	X-RAY DIFFRACTION	Local ncs	0.06287	0.05004
43	86	A	X-RAY DIFFRACTION	Local ncs	0.06287	0.05004
44	87	A	X-RAY DIFFRACTION	Local ncs	0.06621	0.05005
44	88	A	X-RAY DIFFRACTION	Local ncs	0.06621	0.05005
45	89	A	X-RAY DIFFRACTION	Local ncs	0.05753	0.05005
45	90	A	X-RAY DIFFRACTION	Local ncs	0.05753	0.05005
46	91	A	X-RAY DIFFRACTION	Local ncs	0.14045	0.05005
46	92	A	X-RAY DIFFRACTION	Local ncs	0.14045	0.05005
47	93	A	X-RAY DIFFRACTION	Local ncs	0.06163	0.05005
47	94	A	X-RAY DIFFRACTION	Local ncs	0.06163	0.05005
48	95	A	X-RAY DIFFRACTION	Local ncs	0.06562	0.05005
48	96	A	X-RAY DIFFRACTION	Local ncs	0.06562	0.05005
49	97	A	X-RAY DIFFRACTION	Local ncs	0.06346	0.05004
49	98	A	X-RAY DIFFRACTION	Local ncs	0.06346	0.05004
50	99	A	X-RAY DIFFRACTION	Local ncs	0.14504	0.05005
50	100	A	X-RAY DIFFRACTION	Local ncs	0.14504	0.05005
51	101	A	X-RAY DIFFRACTION	Local ncs	0.02383	0.05006
51	102	A	X-RAY DIFFRACTION	Local ncs	0.02383	0.05006
52	103	A	X-RAY DIFFRACTION	Local ncs	0.02321	0.05006
52	104	A	X-RAY DIFFRACTION	Local ncs	0.02321	0.05006
53	105	A	X-RAY DIFFRACTION	Local ncs	0.12982	0.05007
53	106	A	X-RAY DIFFRACTION	Local ncs	0.12982	0.05007
54	107	A	X-RAY DIFFRACTION	Local ncs	0.03214	0.05007
54	108	A	X-RAY DIFFRACTION	Local ncs	0.03214	0.05007
55	109	A	X-RAY DIFFRACTION	Local ncs	0.13325	0.05006
55	110	A	X-RAY DIFFRACTION	Local ncs	0.13325	0.05006
56	111	A	X-RAY DIFFRACTION	Local ncs	0.13248	0.05006
56	112	A	X-RAY DIFFRACTION	Local ncs	0.13248	0.05006

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.397-2.459	0.482	173	0.302	4187	X-RAY DIFFRACTION	91.8862
2.459-2.526	0.381	206	0.253	4325	X-RAY DIFFRACTION	99.2335
2.526-2.599	0.27	252	0.236	4253	X-RAY DIFFRACTION	100.7379
2.599-2.679	0.219	227	0.236	4106	X-RAY DIFFRACTION	99.7697
2.679-2.766	0.236	248	0.198	3953	X-RAY DIFFRACTION	99.4084
2.766-2.863	0.285	184	0.191	3840	X-RAY DIFFRACTION	100.1493
2.863-2.97	0.194	216	0.182	3701	X-RAY DIFFRACTION	99.1897
2.97-3.091	0.209	189	0.185	3571	X-RAY DIFFRACTION	100.0798
3.091-3.227	0.186	236	0.183	3453	X-RAY DIFFRACTION	100.6548
3.227-3.384	0.248	160	0.17	3258	X-RAY DIFFRACTION	99.4183
3.384-3.565	0.241	226	0.175	3038	X-RAY DIFFRACTION	99.6337
3.565-3.78	0.133	149	0.16	2892	X-RAY DIFFRACTION	96.5703
3.78-4.038	0.164	161	0.157	2660	X-RAY DIFFRACTION	97.2759
4.038-4.358	0.153	163	0.133	2539	X-RAY DIFFRACTION	98.9019
4.358-4.768	0.102	68	0.134	2449	X-RAY DIFFRACTION	99.2899
4.768-5.321	0.263	128	0.125	2140	X-RAY DIFFRACTION	100.0441
5.321-6.127	0.182	68	0.181	1941	X-RAY DIFFRACTION	100
6.127-7.46	0.303	33	0.145	1659	X-RAY DIFFRACTION	99.588
7.46-10.371	0.118	64	0.134	1251	X-RAY DIFFRACTION	97.6969
10.371-34.161	0.145	52	0.179	714	X-RAY DIFFRACTION	98.4576

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	1.6466	0.1818	-0.8827	2.5105	-0.6811	1.8423	0.0613	0.0666	0.0138	-0.3124	-0.1631	0.4154	0.1221	-0.3138	0.1017	0.0606	-0.0137	-0.0988	0.1888	-0.069	0.4739	20.495	37.492	0.684
2	4.1424	-2.382	3.0391	3.713	-5.6932	8.9175	0.4027	0.1471	-0.3995	0.0117	-0.1969	0.2027	-0.1653	0.2955	-0.2058	0.1554	0.0279	-0.0491	0.0364	-0.0434	0.2337	30.785	30.694	-10.365
3	0.7166	-0.1871	0.0743	0.4942	0.0035	2.1533	-0.0136	0.0471	-0.1233	-0.1731	0.1167	-0.1012	0.287	0.5642	-0.1031	0.1542	0.0686	0.0309	0.2274	-0.0799	0.5986	17.312	76.716	-27.265
4	6.7057	-5.0685	1.5739	5.3562	-2.9046	2.3348	0.5161	0.2788	0.0564	-0.4542	-0.2212	0.1504	0.1322	0.0456	-0.295	0.3845	-0.0256	0.0286	0.147	-0.0364	0.3625	6.542	68.991	-37.372
5	1.0365	0.1086	0.5188	2.7132	-0.4632	2.902	-0.3187	-0.3045	0.0396	0.1711	0.1515	0.1095	-0.1445	-0.3587	0.1673	0.1462	0.0966	0.117	0.1159	-0.0428	0.4504	4.448	41.687	-31.707
6	0.6911	0.1211	-0.2388	3.1355	5.6162	15.2729	-0.1825	0.0497	-0.0766	-0.0932	0.0418	0.2882	-0.304	-0.0864	0.1407	0.0847	0.0154	0.0008	0.0793	0.0548	0.2695	3.786	56.753	-40.004
7	2.5163	-0.3886	0.0315	1.0341	-0.3791	1.8422	0.0306	0.2662	-0.2735	-0.0265	0.1312	0.2186	0.1852	-0.0756	-0.1618	0.1264	-0.0873	-0.0367	0.1516	-0.0865	0.5082	4.289	20.927	-60.74
8	8.5618	10.481	0.4544	15.5607	1.6756	0.4931	-0.2085	0.2262	0.0722	-0.3475	0.1379	0.3244	-0.0699	-0.0306	0.0707	0.076	-0.0277	0.0063	0.1278	0.0356	0.2177	-8.964	26.136	-51.739
9	0.5374	-0.7271	0.9083	2.511	-0.5995	2.1329	-0.0006	-0.0911	-0.288	0.2592	0.2151	0.1891	0.1642	-0.0761	-0.2144	0.2012	-0.0405	0.0606	0.0531	0.0672	0.556	15.614	13.67	-35.576
10	2.6505	3.9472	0.0606	14.4873	-0.0142	0.0154	0.2564	-0.1512	-0.1177	0.4928	-0.2548	0.4449	0.0052	0.0491	-0.0016	0.1843	-0.0071	-0.0305	0.2226	0.0526	0.2916	26.921	5.553	-44.373
11	1.6215	-0.0563	-0.2599	0.6815	0.5102	2.1813	-0.1391	-0.182	-0.1472	0.1007	0.0491	0.0536	0.6262	0.0469	0.0901	0.2445	0.0183	-0.0275	0.0316	0.0813	0.5394	0.154	67.517	-6.129
12	2.7823	-5.5098	-0.8057	11.6524	0.5153	2.5677	-0.2814	-0.309	0.1565	0.4258	0.4756	-0.2615	-0.0731	0.4232	-0.1943	0.2177	0.0349	-0.0017	0.202	-0.0111	0.2288	12.73	72.344	3.844
13	0.7671	-0.285	0.7357	1.55	-0.0121	2.3886	-0.3081	-0.0387	0.2414	0.1257	0.155	-0.1989	-0.3003	0.1844	0.1531	0.1835	-0.0496	-0.0914	0.1127	-0.0724	0.508	32.851	44.977	-33.87
14	6.023	2.1049	2.6157	1.5526	3.8373	11.6794	-0.4949	-0.2497	0.6363	-0.3682	-0.154	0.3323	-0.7697	-0.4418	0.6489	0.3236	-0.0867	-0.0862	0.2146	0.0751	0.4931	33.533	32.332	-22.936
15	1.7604	-0.5384	0.1541	1.6009	0.6402	0.4499	-0.0063	-0.036	0.2695	-0.4228	-0.1238	0.0748	-0.2369	-0.0448	0.13	0.166	0.0737	0.0075	0.1444	0.1217	0.5214	36.82	60.727	-1.761
16	2.769	-0.4395	3.0982	1.2792	-2.8499	13.6841	0.2104	0.1835	0.3135	0.0057	-0.255	0.0523	-0.3426	0.0467	0.0447	0.1245	0.1018	0.0486	0.146	0.02	0.3312	24.832	68.373	6.867

• Refinement TLS group: Selection: ALL