PDB-6v8s: Crystal structure of Ara h 8.0201

Basic information

• Entry: Database: PDB / ID: 6v8s
• Title: Crystal structure of Ara h 8.0201
• Components: Ara h 8 allergen isoform
• Keywords: ALLERGEN / peanut / PR-10

Function / homology

Function:

response to biotic stimulus / abscisic acid binding / abscisic acid-activated signaling pathway / protein phosphatase inhibitor activity / defense response / signaling receptor activity

Domain/homology:

Pathogenesis-related proteins Bet v I family signature. / Bet v I type allergen / Bet v I/Major latex protein / Pathogenesis-related protein Bet v 1 family / START-like domain superfamily

Component:

8-ANILINO-1-NAPHTHALENE SULFONATE / Ara h 8 allergen isoform

• Biological species: Arachis hypogaea (peanut)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
• Authors: Pote, S. / Offermann, L.R. / Hurlburt, B.K. / McBride, J.K. / Chruszcz, M.
• Citation: Journal: To Be Published; Title: Crystal structure of Ara h 8.0201; Authors: Pote, S. / Offermann, L.R. / Hurlburt, B.K. / McBride, J.K. / Chruszcz, M.

History

Deposition	Dec 12, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 16, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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: Ara h 8 allergen isoform

B: Ara h 8 allergen isoform

C: Ara h 8 allergen isoform

D: Ara h 8 allergen isoform

E: Ara h 8 allergen isoform

F: Ara h 8 allergen isoform

G: Ara h 8 allergen isoform

H: Ara h 8 allergen isoform

I: Ara h 8 allergen isoform

J: Ara h 8 allergen isoform

K: Ara h 8 allergen isoform

L: Ara h 8 allergen isoform

M: Ara h 8 allergen isoform

N: Ara h 8 allergen isoform

O: Ara h 8 allergen isoform

P: Ara h 8 allergen isoform

hetero molecules

Summary:

• 294 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	293,549	119
Polymers	262,919	16
Non-polymers	30,629	103
Water	19,204	1066

1

A: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration
• 17.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	17,929	6
Polymers	16,432	1
Non-polymers	1,497	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

2

B: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 17.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	17,630	5
Polymers	16,432	1
Non-polymers	1,197	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

3

C: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 19.1 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,127	10
Polymers	16,432	1
Non-polymers	2,694	9
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

4

D: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 18.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,229	7
Polymers	16,432	1
Non-polymers	1,796	6
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

5

E: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 18.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,528	8
Polymers	16,432	1
Non-polymers	2,095	7
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

6

F: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 18.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,827	9
Polymers	16,432	1
Non-polymers	2,395	8
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

7

G: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 18.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,229	7
Polymers	16,432	1
Non-polymers	1,796	6
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

8

H: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 19.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,223	11
Polymers	16,432	1
Non-polymers	2,790	10
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

9

I: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 17.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	17,929	6
Polymers	16,432	1
Non-polymers	1,497	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

10

J: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 18.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,229	7
Polymers	16,432	1
Non-polymers	1,796	6
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

11

K: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 18.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,528	8
Polymers	16,432	1
Non-polymers	2,095	7
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

12

L: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 17.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	17,630	5
Polymers	16,432	1
Non-polymers	1,197	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

13

M: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 19.1 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,127	10
Polymers	16,432	1
Non-polymers	2,694	9
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

14

N: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 17.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	17,630	5
Polymers	16,432	1
Non-polymers	1,197	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

15

O: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 17.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	17,630	5
Polymers	16,432	1
Non-polymers	1,197	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

16

P: Ara h 8 allergen isoform

hetero molecules

Summary:

• defined by author&software
• 19.1 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,127	10
Polymers	16,432	1
Non-polymers	2,694	9
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)	78.161, 90.027, 94.245
Angle α, β, γ (deg.)	94.130, 106.910, 97.230
Int Tables number	1
Space group name H-M	P1

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	A
2	12	M
1	13	A
2	13	N
1	14	A
2	14	O
1	15	A
2	15	P
1	16	B
2	16	C
1	17	B
2	17	D
1	18	B
2	18	E
1	19	B
2	19	F
1	20	B
2	20	G
1	21	B
2	21	H
1	22	B
2	22	I
1	23	B
2	23	J
1	24	B
2	24	K
1	25	B
2	25	L
1	26	B
2	26	M
1	27	B
2	27	N
1	28	B
2	28	O
1	29	B
2	29	P
1	30	C
2	30	D
1	31	C
2	31	E
1	32	C
2	32	F
1	33	C
2	33	G
1	34	C
2	34	H
1	35	C
2	35	I
1	36	C
2	36	J
1	37	C
2	37	K
1	38	C
2	38	L
1	39	C
2	39	M
1	40	C
2	40	N
1	41	C
2	41	O
1	42	C
2	42	P
1	43	D
2	43	E
1	44	D
2	44	F
1	45	D
2	45	G
1	46	D
2	46	H
1	47	D
2	47	I
1	48	D
2	48	J
1	49	D
2	49	K
1	50	D
2	50	L
1	51	D
2	51	M
1	52	D
2	52	N
1	53	D
2	53	O
1	54	D
2	54	P
1	55	E
2	55	F
1	56	E
2	56	G
1	57	E
2	57	H
1	58	E
2	58	I
1	59	E
2	59	J
1	60	E
2	60	K
1	61	E
2	61	L
1	62	E
2	62	M
1	63	E
2	63	N
1	64	E
2	64	O
1	65	E
2	65	P
1	66	F
2	66	G
1	67	F
2	67	H
1	68	F
2	68	I
1	69	F
2	69	J
1	70	F
2	70	K
1	71	F
2	71	L
1	72	F
2	72	M
1	73	F
2	73	N
1	74	F
2	74	O
1	75	F
2	75	P
1	76	G
2	76	H
1	77	G
2	77	I
1	78	G
2	78	J
1	79	G
2	79	K
1	80	G
2	80	L
1	81	G
2	81	M
1	82	G
2	82	N
1	83	G
2	83	O
1	84	G
2	84	P
1	85	H
2	85	I
1	86	H
2	86	J
1	87	H
2	87	K
1	88	H
2	88	L
1	89	H
2	89	M
1	90	H
2	90	N
1	91	H
2	91	O
1	92	H
2	92	P
1	93	I
2	93	J
1	94	I
2	94	K
1	95	I
2	95	L
1	96	I
2	96	M
1	97	I
2	97	N
1	98	I
2	98	O
1	99	I
2	99	P
1	100	J
2	100	K
1	101	J
2	101	L
1	102	J
2	102	M
1	103	J
2	103	N
1	104	J
2	104	O
1	105	J
2	105	P
1	106	K
2	106	L
1	107	K
2	107	M
1	108	K
2	108	N
1	109	K
2	109	O
1	110	K
2	110	P
1	111	L
2	111	M
1	112	L
2	112	N
1	113	L
2	113	O
1	114	L
2	114	P
1	115	M
2	115	N
1	116	M
2	116	O
1	117	M
2	117	P
1	118	N
2	118	O
1	119	N
2	119	P
1	120	O
2	120	P

NCS domain segments:

Component-ID: 0 / Beg auth comp-ID: GLY / Beg label comp-ID: GLY / End auth comp-ID: ASN / End label comp-ID: ASN / Refine code: 0 / Auth seq-ID: 2 - 153 / Label seq-ID: 2 - 153

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	A	A
2	12	M	M
1	13	A	A
2	13	N	N
1	14	A	A
2	14	O	O
1	15	A	A
2	15	P	P
1	16	B	B
2	16	C	C
1	17	B	B
2	17	D	D
1	18	B	B
2	18	E	E
1	19	B	B
2	19	F	F
1	20	B	B
2	20	G	G
1	21	B	B
2	21	H	H
1	22	B	B
2	22	I	I
1	23	B	B
2	23	J	J
1	24	B	B
2	24	K	K
1	25	B	B
2	25	L	L
1	26	B	B
2	26	M	M
1	27	B	B
2	27	N	N
1	28	B	B
2	28	O	O
1	29	B	B
2	29	P	P
1	30	C	C
2	30	D	D
1	31	C	C
2	31	E	E
1	32	C	C
2	32	F	F
1	33	C	C
2	33	G	G
1	34	C	C
2	34	H	H
1	35	C	C
2	35	I	I
1	36	C	C
2	36	J	J
1	37	C	C
2	37	K	K
1	38	C	C
2	38	L	L
1	39	C	C
2	39	M	M
1	40	C	C
2	40	N	N
1	41	C	C
2	41	O	O
1	42	C	C
2	42	P	P
1	43	D	D
2	43	E	E
1	44	D	D
2	44	F	F
1	45	D	D
2	45	G	G
1	46	D	D
2	46	H	H
1	47	D	D
2	47	I	I
1	48	D	D
2	48	J	J
1	49	D	D
2	49	K	K
1	50	D	D
2	50	L	L
1	51	D	D
2	51	M	M
1	52	D	D
2	52	N	N
1	53	D	D
2	53	O	O
1	54	D	D
2	54	P	P
1	55	E	E
2	55	F	F
1	56	E	E
2	56	G	G
1	57	E	E
2	57	H	H
1	58	E	E
2	58	I	I
1	59	E	E
2	59	J	J
1	60	E	E
2	60	K	K
1	61	E	E
2	61	L	L
1	62	E	E
2	62	M	M
1	63	E	E
2	63	N	N
1	64	E	E
2	64	O	O
1	65	E	E
2	65	P	P
1	66	F	F
2	66	G	G
1	67	F	F
2	67	H	H
1	68	F	F
2	68	I	I
1	69	F	F
2	69	J	J
1	70	F	F
2	70	K	K
1	71	F	F
2	71	L	L
1	72	F	F
2	72	M	M
1	73	F	F
2	73	N	N
1	74	F	F
2	74	O	O
1	75	F	F
2	75	P	P
1	76	G	G
2	76	H	H
1	77	G	G
2	77	I	I
1	78	G	G
2	78	J	J
1	79	G	G
2	79	K	K
1	80	G	G
2	80	L	L
1	81	G	G
2	81	M	M
1	82	G	G
2	82	N	N
1	83	G	G
2	83	O	O
1	84	G	G
2	84	P	P
1	85	H	H
2	85	I	I
1	86	H	H
2	86	J	J
1	87	H	H
2	87	K	K
1	88	H	H
2	88	L	L
1	89	H	H
2	89	M	M
1	90	H	H
2	90	N	N
1	91	H	H
2	91	O	O
1	92	H	H
2	92	P	P
1	93	I	I
2	93	J	J
1	94	I	I
2	94	K	K
1	95	I	I
2	95	L	L
1	96	I	I
2	96	M	M
1	97	I	I
2	97	N	N
1	98	I	I
2	98	O	O
1	99	I	I
2	99	P	P
1	100	J	J
2	100	K	K
1	101	J	J
2	101	L	L
1	102	J	J
2	102	M	M
1	103	J	J
2	103	N	N
1	104	J	J
2	104	O	O
1	105	J	J
2	105	P	P
1	106	K	K
2	106	L	L
1	107	K	K
2	107	M	M
1	108	K	K
2	108	N	N
1	109	K	K
2	109	O	O
1	110	K	K
2	110	P	P
1	111	L	L
2	111	M	M
1	112	L	L
2	112	N	N
1	113	L	L
2	113	O	O
1	114	L	L
2	114	P	P
1	115	M	M
2	115	N	N
1	116	M	M
2	116	O	O
1	117	M	M
2	117	P	P
1	118	N	N
2	118	O	O
1	119	N	N
2	119	P	P
1	120	O	O
2	120	P	P

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
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120

Components

#1: Protein

A B C D E F G H I J K L M N O P
Ara h 8 allergen isoform

Details:

Mass: 16432.467 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Arachis hypogaea (peanut) / Gene: Ahy_Scaffold6g108211 / Plasmid: pET9a / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: B0YIU5

#2: Chemical

A-201 A-202 A-203 A-204 A-205 B-201 B-202 B-203 B-204 C-301 C-302 C-303 C-304 C-305 C-306 C-307 C-308 C-309 D-701 D-702 ...
ChemComp-2AN / 8-ANILINO-1-NAPHTHALENE SULFONATE / 8-Anilinonaphthalene-1-sulfonic acid

Details:

Mass: 299.344 Da / Num. of mol.: 102 / Source method: obtained synthetically / Formula: C₁₆H₁₃NO₃S / Feature type: SUBJECT OF INVESTIGATION

#3: Chemical

H-1110 ChemComp-SO4 / SULFATE ION / Sulfate

Details:

Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄

#4: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 1066 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.38 ų/Da / Density % sol: 48.28 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion / pH: 8 / Details: 0.1M HEPES, 2.0M Ammonium Sulfate, pH 8.0

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: RAYONIX MX300-HS / Detector: CCD / Date: Feb 22, 2015
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 2.1→40 Å / Num. obs: 129928 / % possible obs: 91.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 1.9 % / R_merge(I) obs: 0.056 / R_pim(I) all: 0.056 / R_rim(I) all: 0.08 / R_sym value: 0.056 / Net I/σ(I): 19.7
• Reflection shell: Resolution: 2.1→2.14 Å / Redundancy: 1.9 % / R_merge(I) obs: 0.239 / Mean I/σ(I) obs: 4.4 / Num. unique obs: 6835 / CC_1/2: 0.924 / CC star: 0.98 / R_pim(I) all: 0.239 / R_rim(I) all: 0.337 / R_sym value: 0.239 / % possible all: 96.3

Processing

Software

Name	Version	Classification
REFMAC	5.8.0258	refinement
PDB_EXTRACT	3.25	data extraction
HKL-2000		data reduction
HKL-2000		data scaling
MOLREP		phasing
Coot		model building

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 6V8H

6v8h

Resolution: 2.1→38.09 Å / Cor.coef. F_o:F_c: 0.934 / Cor.coef. F_o:F_c free: 0.915 / SU B: 12.667 / SU ML: 0.174 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.388 / ESU R Free: 0.244
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2661	6331	4.9 %	RANDOM
Rwork	0.232	-	-	-
obs	0.2336	123122	91.52 %	-

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

Displacement parameters

B_iso max: 118.66 Ų / B_iso mean: 38.003 Ų / B_iso min: 20.27 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	1.21 Å2	-0.82 Å2	0.05 Å2
2-	-	-0.41 Å2	-2.4 Å2
3-	-	-	0.12 Å2

Refinement step

Cycle: final / Resolution: 2.1→38.09 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18239	0	2147	1066	21452
Biso mean	-	-	48.77	47.12	-
Num. residues	-	-	-	-	2430

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.013	20971
X-RAY DIFFRACTION	r_bond_other_d	0.035	0.017	18628
X-RAY DIFFRACTION	r_angle_refined_deg	1.628	1.665	28659
X-RAY DIFFRACTION	r_angle_other_deg	2.284	1.58	43190
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.15	5	2420
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.785	26.591	704
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.609	15	3151
X-RAY DIFFRACTION	r_chiral_restr	0.08	0.2	2595
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	23604
X-RAY DIFFRACTION	r_gen_planes_other	0.017	0.02	4444

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	4429	0.1
1	2	B	4429	0.1
2	1	A	4400	0.11
2	2	C	4400	0.11
3	1	A	4382	0.1
3	2	D	4382	0.1
4	1	A	4429	0.1
4	2	E	4429	0.1
5	1	A	4513	0.09
5	2	F	4513	0.09
6	1	A	4397	0.11
6	2	G	4397	0.11
7	1	A	4301	0.13
7	2	H	4301	0.13
8	1	A	4571	0.07
8	2	I	4571	0.07
9	1	A	4304	0.11
9	2	J	4304	0.11
10	1	A	4399	0.09
10	2	K	4399	0.09
11	1	A	4486	0.08
11	2	L	4486	0.08
12	1	A	4351	0.11
12	2	M	4351	0.11
13	1	A	4442	0.1
13	2	N	4442	0.1
14	1	A	4415	0.1
14	2	O	4415	0.1
15	1	A	4338	0.12
15	2	P	4338	0.12
16	1	B	4323	0.12
16	2	C	4323	0.12
17	1	B	4408	0.09
17	2	D	4408	0.09
18	1	B	4387	0.11
18	2	E	4387	0.11
19	1	B	4382	0.11
19	2	F	4382	0.11
20	1	B	4356	0.11
20	2	G	4356	0.11
21	1	B	4240	0.13
21	2	H	4240	0.13
22	1	B	4438	0.1
22	2	I	4438	0.1
23	1	B	4305	0.11
23	2	J	4305	0.11
24	1	B	4330	0.1
24	2	K	4330	0.1
25	1	B	4489	0.08
25	2	L	4489	0.08
26	1	B	4281	0.12
26	2	M	4281	0.12
27	1	B	4328	0.12
27	2	N	4328	0.12
28	1	B	4391	0.1
28	2	O	4391	0.1
29	1	B	4261	0.13
29	2	P	4261	0.13
30	1	C	4315	0.11
30	2	D	4315	0.11
31	1	C	4389	0.11
31	2	E	4389	0.11
32	1	C	4370	0.11
32	2	F	4370	0.11
33	1	C	4334	0.13
33	2	G	4334	0.13
34	1	C	4399	0.11
34	2	H	4399	0.11
35	1	C	4396	0.11
35	2	I	4396	0.11
36	1	C	4265	0.11
36	2	J	4265	0.11
37	1	C	4371	0.1
37	2	K	4371	0.1
38	1	C	4361	0.11
38	2	L	4361	0.11
39	1	C	4483	0.08
39	2	M	4483	0.08
40	1	C	4364	0.11
40	2	N	4364	0.11
41	1	C	4361	0.12
41	2	O	4361	0.12
42	1	C	4425	0.11
42	2	P	4425	0.11
43	1	D	4409	0.1
43	2	E	4409	0.1
44	1	D	4414	0.1
44	2	F	4414	0.1
45	1	D	4342	0.11
45	2	G	4342	0.11
46	1	D	4284	0.13
46	2	H	4284	0.13
47	1	D	4437	0.09
47	2	I	4437	0.09
48	1	D	4390	0.09
48	2	J	4390	0.09
49	1	D	4343	0.09
49	2	K	4343	0.09
50	1	D	4431	0.09
50	2	L	4431	0.09
51	1	D	4342	0.11
51	2	M	4342	0.11
52	1	D	4415	0.1
52	2	N	4415	0.1
53	1	D	4387	0.1
53	2	O	4387	0.1
54	1	D	4304	0.12
54	2	P	4304	0.12
55	1	E	4385	0.11
55	2	F	4385	0.11
56	1	E	4392	0.1
56	2	G	4392	0.1
57	1	E	4300	0.13
57	2	H	4300	0.13
58	1	E	4421	0.1
58	2	I	4421	0.1
59	1	E	4253	0.12
59	2	J	4253	0.12
60	1	E	4428	0.09
60	2	K	4428	0.09
61	1	E	4411	0.1
61	2	L	4411	0.1
62	1	E	4367	0.11
62	2	M	4367	0.11
63	1	E	4364	0.11
63	2	N	4364	0.11
64	1	E	4410	0.1
64	2	O	4410	0.1
65	1	E	4328	0.13
65	2	P	4328	0.13
66	1	F	4365	0.11
66	2	G	4365	0.11
67	1	F	4288	0.13
67	2	H	4288	0.13
68	1	F	4481	0.09
68	2	I	4481	0.09
69	1	F	4312	0.11
69	2	J	4312	0.11
70	1	F	4359	0.1
70	2	K	4359	0.1
71	1	F	4438	0.1
71	2	L	4438	0.1
72	1	F	4322	0.12
72	2	M	4322	0.12
73	1	F	4445	0.09
73	2	N	4445	0.09
74	1	F	4373	0.11
74	2	O	4373	0.11
75	1	F	4314	0.13
75	2	P	4314	0.13
76	1	G	4364	0.13
76	2	H	4364	0.13
77	1	G	4466	0.11
77	2	I	4466	0.11
78	1	G	4341	0.12
78	2	J	4341	0.12
79	1	G	4440	0.1
79	2	K	4440	0.1
80	1	G	4459	0.1
80	2	L	4459	0.1
81	1	G	4366	0.12
81	2	M	4366	0.12
82	1	G	4374	0.12
82	2	N	4374	0.12
83	1	G	4558	0.1
83	2	O	4558	0.1
84	1	G	4389	0.12
84	2	P	4389	0.12
85	1	H	4326	0.12
85	2	I	4326	0.12
86	1	H	4212	0.13
86	2	J	4212	0.13
87	1	H	4277	0.12
87	2	K	4277	0.12
88	1	H	4289	0.12
88	2	L	4289	0.12
89	1	H	4428	0.11
89	2	M	4428	0.11
90	1	H	4283	0.13
90	2	N	4283	0.13
91	1	H	4351	0.12
91	2	O	4351	0.12
92	1	H	4490	0.1
92	2	P	4490	0.1
93	1	I	4309	0.11
93	2	J	4309	0.11
94	1	I	4422	0.09
94	2	K	4422	0.09
95	1	I	4487	0.08
95	2	L	4487	0.08
96	1	I	4349	0.11
96	2	M	4349	0.11
97	1	I	4440	0.1
97	2	N	4440	0.1
98	1	I	4417	0.1
98	2	O	4417	0.1
99	1	I	4345	0.12
99	2	P	4345	0.12
100	1	J	4244	0.11
100	2	K	4244	0.11
101	1	J	4319	0.1
101	2	L	4319	0.1
102	1	J	4225	0.12
102	2	M	4225	0.12
103	1	J	4309	0.1
103	2	N	4309	0.1
104	1	J	4283	0.12
104	2	O	4283	0.12
105	1	J	4198	0.13
105	2	P	4198	0.13
106	1	K	4389	0.09
106	2	L	4389	0.09
107	1	K	4321	0.1
107	2	M	4321	0.1
108	1	K	4354	0.1
108	2	N	4354	0.1
109	1	K	4395	0.09
109	2	O	4395	0.09
110	1	K	4285	0.12
110	2	P	4285	0.12
111	1	L	4316	0.11
111	2	M	4316	0.11
112	1	L	4371	0.1
112	2	N	4371	0.1
113	1	L	4414	0.1
113	2	O	4414	0.1
114	1	L	4304	0.12
114	2	P	4304	0.12
115	1	M	4306	0.12
115	2	N	4306	0.12
116	1	M	4337	0.12
116	2	O	4337	0.12
117	1	M	4422	0.11
117	2	P	4422	0.11
118	1	N	4335	0.11
118	2	O	4335	0.11
119	1	N	4276	0.13
119	2	P	4276	0.13
120	1	O	4338	0.12
120	2	P	4338	0.12

LS refinement shell

Resolution: 2.1→2.154 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.321	531	-
Rwork	0.282	9484	-
all	-	10015	-
obs	-	-	95.96 %

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	0.2216	0.1276	0.0603	0.9061	0.833	0.8869	0.0266	0.0452	0.0139	0.0886	-0.1184	0.0299	0.0237	-0.0853	0.0918	0.0488	-0.021	-0.0225	0.0541	0.03	0.0502	-29.0621	5.2572	30.368
2	0.0923	-0.1922	-0.2342	0.921	0.5502	0.8968	0.0051	0.0166	0.0224	0.0417	0.0445	-0.0265	-0.0174	0.0169	-0.0496	0.0124	0.0118	0.0036	0.0391	0.0235	0.0634	31.9012	-56.8714	10.5779
3	0.1454	0.2349	-0.2068	0.9093	0.1634	0.8745	-0.0376	0.0011	-0.0245	-0.1135	-0.0262	-0.005	-0.0005	-0.1142	0.0638	0.0186	0.0076	-0.0053	0.0669	0.0103	0.0516	3.2117	-35.3975	35.1229
4	0.0194	-0.0228	0.0326	1.1468	0.4694	1.6262	-0.0209	-0.0138	-0.0291	0.0405	-0.0343	0.0238	-0.1267	0.0542	0.0552	0.0383	-0.0075	0.0068	0.0295	0.0392	0.0624	-5.7178	-56.9734	10.0634
5	0.1589	0.0225	-0.4442	1.3209	0.3013	1.37	-0.0437	0.0271	-0.0071	-0.1065	-0.0001	-0.0067	0.0714	-0.0852	0.0438	0.0246	-0.003	-0.0077	0.0493	0.0176	0.0554	-35.1579	-35.331	34.3862
6	0.2567	0.0674	0.071	0.7234	0.5782	1.157	-0.0368	0.0767	-0.003	0.0952	-0.0336	-0.0254	-0.0606	-0.1123	0.0704	0.0625	-0.0022	-0.0303	0.0566	0.0129	0.0497	8.6972	4.9517	30.4982
7	0.1466	0.3936	0.1002	1.4285	0.7824	1.636	-0.0121	-0.0123	-0.0267	-0.0413	0.0671	-0.0916	0.0951	0.0477	-0.055	0.0368	-0.0025	-0.0051	0.0506	0.0244	0.0514	-20.6716	-13.0604	9.8541
8	0.0542	0.2336	0.1398	1.307	0.9283	1.767	-0.0071	0.0229	0.0144	0.0379	0.1373	-0.0497	0.1975	0.1618	-0.1302	0.0401	0.0149	-0.0313	0.0479	0.0013	0.0524	19.2672	-12.9389	10.6358
9	0.0293	0.0927	0.1342	0.7177	0.5013	1.3071	0.0063	0.0017	-0.0051	0.1078	-0.0609	-0.022	-0.0259	-0.1312	0.0546	0.0455	-0.0077	-0.0164	0.0562	0.0143	0.0472	-21.2968	55.1771	-14.4335
10	0.3562	-0.1027	-0.0764	1.3884	0.9467	1.131	-0.052	-0.0714	-0.0116	0.0167	-0.026	0.0563	-0.0373	0.0635	0.0781	0.0202	0.0055	0.0105	0.0327	0.023	0.0742	41.5199	-7.1389	-34.4353
11	0.1668	-0.2172	-0.4558	1.6719	0.6791	1.5376	-0.0244	0.0126	0.0099	-0.1701	-0.0119	0.0404	0.0597	-0.1494	0.0363	0.0364	-0.0104	-0.0207	0.0641	0.0066	0.0669	12.1139	13.9493	-10.0843
12	0.1565	-0.1459	-0.2318	1.183	0.4388	0.9374	-0.0429	0.0157	0.0191	0.0888	0.0119	-0.0457	-0.0491	0.0502	0.031	0.0486	-0.0038	-0.0044	0.0317	0.0332	0.0509	1.0528	-6.9977	-34.2979
13	0.0815	0.2256	-0.1235	1.1857	0.3717	1.1776	-0.0456	0.0007	-0.013	-0.159	-0.0007	0.0069	-0.0157	-0.0428	0.0464	0.0343	0.0087	-0.0026	0.0262	0.0257	0.0649	-28.0825	14.7174	-9.9341
14	0.7964	-0.1186	0.101	0.2137	0.4893	2.1896	-0.1186	0.0999	0.0936	0.0656	-0.0239	0.0021	-0.158	0.0106	0.1425	0.1106	-0.0176	-0.037	0.0271	0.0308	0.0459	15.9816	54.601	-14.0958
15	0.1758	0.476	0.2316	1.4739	0.9067	1.8878	0.0199	0.038	0.0015	0.0277	0.1091	-0.0903	0.209	0.0956	-0.129	0.0689	0.0033	-0.0118	0.0189	0.0084	0.0594	-12.7104	36.6251	-34.8848
16	0.1014	0.2392	-0.0782	1.2031	0.8972	1.9364	-0.0234	0.0172	0.0112	0.0339	0.1331	-0.0543	0.1896	0.1319	-0.1097	0.0316	-0.0036	-0.0271	0.0627	0.005	0.0352	27.1928	37.2482	-34.2057

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 153
2	X-RAY DIFFRACTION	2	B	2 - 153
3	X-RAY DIFFRACTION	3	C	2 - 153
4	X-RAY DIFFRACTION	4	D	2 - 153
5	X-RAY DIFFRACTION	5	E	2 - 153
6	X-RAY DIFFRACTION	6	F	2 - 153
7	X-RAY DIFFRACTION	7	G	2 - 153
8	X-RAY DIFFRACTION	8	H	2 - 153
9	X-RAY DIFFRACTION	9	I	2 - 153
10	X-RAY DIFFRACTION	10	J	3 - 153
11	X-RAY DIFFRACTION	11	K	2 - 153
12	X-RAY DIFFRACTION	12	L	2 - 153
13	X-RAY DIFFRACTION	13	M	2 - 153
14	X-RAY DIFFRACTION	14	N	2 - 153
15	X-RAY DIFFRACTION	15	O	2 - 153
16	X-RAY DIFFRACTION	16	P	2 - 153