PDB-7c9r: STRUCTURE OF PHOTOSYNTHETIC LH1-RC SUPER-COMPLEX OF THIORHODOVIBR...

Basic information

• Entry: Database: PDB / ID: 7c9r
• Title: STRUCTURE OF PHOTOSYNTHETIC LH1-RC SUPER-COMPLEX OF THIORHODOVIBRIO STRAIN 970

Components

• (Alpha subunit ...) x 2
• (Antenna complex alpha/beta ...) x 3
• (Photosynthetic reaction ...) x 2
• L subunit of the reaction center
• LHC domain-containing protein
• Reaction center protein M chainPhotosynthetic reaction centre

• Keywords: PHOTOSYNTHESIS / LH1-RC / PURPLE BACTERIA

Function / homology

Function:

: / plasma membrane-derived chromatophore membrane / plasma membrane light-harvesting complex / bacteriochlorophyll binding / photosynthetic electron transport in photosystem II / photosynthesis, light reaction / electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity / electron transfer activity / membrane => GO:0016020 / iron ion binding / heme binding / metal ion binding / plasma membrane

Domain/homology:

: / Photosynthetic reaction centre, cytochrome c subunit / Multihaem cytochrome, PRC subunit superfamily / Photosynthetic reaction centre cytochrome C subunit / Light-harvesting protein B beta chain / Antenna complex, alpha/beta subunit / Light-harvesting complex / Antenna complex alpha/beta subunit / Multiheme cytochrome c family profile. / Photosynthetic reaction centre, H subunit / Bacterial photosynthetic reaction centre, H-chain, C-terminal / Photosynthetic reaction centre, M subunit / Photosynthetic reaction centre, H subunit, N-terminal / Photosynthetic reaction centre, H subunit, N-terminal domain superfamily / Photosynthetic reaction centre, H-chain N-terminal region / PRC-barrel domain / PRC-barrel domain / Photosynthetic reaction centre, L subunit / PRC-barrel-like superfamily / Multiheme cytochrome superfamily / Photosynthetic reaction centre, L/M / Photosystem II protein D1/D2 superfamily / Photosynthetic reaction centre protein / Photosynthetic reaction center proteins signature.

Component:

Octadecane / BACTERIOCHLOROPHYLL A / BACTERIOPHEOPHYTIN A / CARDIOLIPIN / DIACYL GLYCEROL / : / Chem-H4X / PROTOPORPHYRIN IX CONTAINING FE / MENAQUINONE 8 / Chem-PGV / Ubiquinone-8 / Antenna complex alpha/beta subunit / Alpha subunit 1 of light-harvesting 1 complex / Photosynthetic reaction center L subunit / Reaction center protein M chain / Antenna complex alpha/beta subunit / Alpha subunit 2 of light-harvesting 1 complex / Photosynthetic reaction center, subunit H, bacterial / LHC domain-containing protein / Photosynthetic reaction center cytochrome c subunit / Antenna complex alpha/beta subunit

• Biological species: Thiorhodovibrio sp. 970 (bacteria)
• Method: ELECTRON MICROSCOPY / single particle reconstruction / cryo EM / Resolution: 2.82 Å
• Authors: Tani, K. / Kanno, R. / Makino, Y. / Hall, M. / Takenouchi, M. / Imanishi, M. / Yu, L.-J. / Overmann, J. / Madigan, M.T. / Kimura, Y. / Mizoguchi, A. / Humbel, B.M. / Wang-Otomo, Z.-Y.

Funding support

Japan, 6items

Organization	Grant number	Country
Japan Agency for Medical Research and Development (AMED)	JP20am0101118	Japan
Japan Agency for Medical Research and Development (AMED)	JP20am0101116	Japan
Japan Society for the Promotion of Science (JSPS)	JP16H04174	Japan
Japan Society for the Promotion of Science (JSPS)	JP18H05153	Japan
Japan Society for the Promotion of Science (JSPS)	20H05086	Japan
Japan Society for the Promotion of Science (JSPS)	20H02856	Japan

• Citation: Journal: Nat Commun / Year: 2020; Title: Cryo-EM structure of a Ca-bound photosynthetic LH1-RC complex containing multiple αβ-polypeptides.; Authors: Kazutoshi Tani / Ryo Kanno / Yuki Makino / Malgorzata Hall / Mizuki Takenouchi / Michie Imanishi / Long-Jiang Yu / Jörg Overmann / Michael T Madigan / Yukihiro Kimura / Akira Mizoguchi / Bruno M Humbel / Zheng-Yu Wang-Otomo / ; Abstract: The light-harvesting-reaction center complex (LH1-RC) from the purple phototrophic bacterium Thiorhodovibrio strain 970 exhibits an LH1 absorption maximum at 960 nm, the most red-shifted absorption for any bacteriochlorophyll (BChl) a-containing species. Here we present a cryo-EM structure of the strain 970 LH1-RC complex at 2.82 Å resolution. The LH1 forms a closed ring structure composed of sixteen pairs of the αβ-polypeptides. Sixteen Ca ions are present in the LH1 C-terminal domain and are coordinated by residues from the αβ-polypeptides that are hydrogen-bonded to BChl a. The Ca-facilitated hydrogen-bonding network forms the structural basis of the unusual LH1 redshift. The structure also revealed the arrangement of multiple forms of α- and β-polypeptides in an individual LH1 ring. Such organization indicates a mechanism of interplay between the expression and assembly of the LH1 complex that is regulated through interactions with the RC subunits inside.

History

Deposition	Jun 7, 2020	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Oct 7, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 14, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name

Assembly

Deposited unit

C: Photosynthetic reaction center cytochrome c subunit

L: L subunit of the reaction center

M: Reaction center protein M chain

H: Photosynthetic reaction center, subunit H, bacterial

A: Alpha subunit 1 of light-harvesting 1 complex

B: Antenna complex alpha/beta subunit

D: Alpha subunit 1 of light-harvesting 1 complex

E: Antenna complex alpha/beta subunit

F: Alpha subunit 1 of light-harvesting 1 complex

G: Antenna complex alpha/beta subunit

I: Alpha subunit 1 of light-harvesting 1 complex

J: Antenna complex alpha/beta subunit

K: Alpha subunit 1 of light-harvesting 1 complex

N: Antenna complex alpha/beta subunit

O: Alpha subunit 1 of light-harvesting 1 complex

P: Antenna complex alpha/beta subunit

Q: Antenna complex alpha/beta subunit

R: Antenna complex alpha/beta subunit

S: LHC domain-containing protein

T: Antenna complex alpha/beta subunit

U: LHC domain-containing protein

V: Antenna complex alpha/beta subunit

W: LHC domain-containing protein

X: Antenna complex alpha/beta subunit

Y: LHC domain-containing protein

Z: Antenna complex alpha/beta subunit

1: LHC domain-containing protein

2: Antenna complex alpha/beta subunit

3: LHC domain-containing protein

4: Antenna complex alpha/beta subunit

5: LHC domain-containing protein

6: Antenna complex alpha/beta subunit

7: LHC domain-containing protein

8: Antenna complex alpha/beta subunit

9: Alpha subunit 2 of light-harvesting 1 complex

0: Antenna complex alpha/beta subunit

hetero molecules

Summary:

• 442 kDa, 36 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	442,274	160
Polymers	363,118	36
Non-polymers	79,156	124
Water	0

1

Summary:

• Idetical with deposited unit
• defined by author
• Evidence: mass spectrometry

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555		1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	D
1	2	A
2	2	F
1	3	A
2	3	I
1	4	A
2	4	K
1	5	A
2	5	O
1	6	A
2	6	S
1	7	A
2	7	U
1	8	A
2	8	W
1	9	A
2	9	Y
1	10	A
2	10	1
1	11	A
2	11	3
1	12	A
2	12	5
1	13	A
2	13	7
1	14	B
2	14	E
1	15	B
2	15	G
1	16	B
2	16	J
1	17	B
2	17	N
1	18	B
2	18	P
1	19	B
2	19	R
1	20	B
2	20	T
1	21	B
2	21	V
1	22	B
2	22	X
1	23	B
2	23	Z
1	24	B
2	24	2
1	25	B
2	25	4
1	26	B
2	26	6
1	27	B
2	27	8
1	28	B
2	28	0
1	29	D
2	29	F
1	30	D
2	30	I
1	31	D
2	31	K
1	32	D
2	32	O
1	33	D
2	33	S
1	34	D
2	34	U
1	35	D
2	35	W
1	36	D
2	36	Y
1	37	D
2	37	1
1	38	D
2	38	3
1	39	D
2	39	5
1	40	D
2	40	7
1	41	E
2	41	G
1	42	E
2	42	J
1	43	E
2	43	N
1	44	E
2	44	P
1	45	E
2	45	R
1	46	E
2	46	T
1	47	E
2	47	V
1	48	E
2	48	X
1	49	E
2	49	Z
1	50	E
2	50	2
1	51	E
2	51	4
1	52	E
2	52	6
1	53	E
2	53	8
1	54	E
2	54	0
1	55	F
2	55	I
1	56	F
2	56	K
1	57	F
2	57	O
1	58	F
2	58	S
1	59	F
2	59	U
1	60	F
2	60	W
1	61	F
2	61	Y
1	62	F
2	62	1
1	63	F
2	63	3
1	64	F
2	64	5
1	65	F
2	65	7
1	66	G
2	66	J
1	67	G
2	67	N
1	68	G
2	68	P
1	69	G
2	69	R
1	70	G
2	70	T
1	71	G
2	71	V
1	72	G
2	72	X
1	73	G
2	73	Z
1	74	G
2	74	2
1	75	G
2	75	4
1	76	G
2	76	6
1	77	G
2	77	8
1	78	G
2	78	0
1	79	I
2	79	K
1	80	I
2	80	O
1	81	I
2	81	S
1	82	I
2	82	U
1	83	I
2	83	W
1	84	I
2	84	Y
1	85	I
2	85	1
1	86	I
2	86	3
1	87	I
2	87	5
1	88	I
2	88	7
1	89	J
2	89	N
1	90	J
2	90	P
1	91	J
2	91	R
1	92	J
2	92	T
1	93	J
2	93	V
1	94	J
2	94	X
1	95	J
2	95	Z
1	96	J
2	96	2
1	97	J
2	97	4
1	98	J
2	98	6
1	99	J
2	99	8
1	100	J
2	100	0
1	101	K
2	101	O
1	102	K
2	102	S
1	103	K
2	103	U
1	104	K
2	104	W
1	105	K
2	105	Y
1	106	K
2	106	1
1	107	K
2	107	3
1	108	K
2	108	5
1	109	K
2	109	7
1	110	N
2	110	P
1	111	N
2	111	R
1	112	N
2	112	T
1	113	N
2	113	V
1	114	N
2	114	X
1	115	N
2	115	Z
1	116	N
2	116	2
1	117	N
2	117	4
1	118	N
2	118	6
1	119	N
2	119	8
1	120	N
2	120	0
1	121	O
2	121	S
1	122	O
2	122	U
1	123	O
2	123	W
1	124	O
2	124	Y
1	125	O
2	125	1
1	126	O
2	126	3
1	127	O
2	127	5
1	128	O
2	128	7
1	129	P
2	129	R
1	130	P
2	130	T
1	131	P
2	131	V
1	132	P
2	132	X
1	133	P
2	133	Z
1	134	P
2	134	2
1	135	P
2	135	4
1	136	P
2	136	6
1	137	P
2	137	8
1	138	P
2	138	0
1	139	R
2	139	T
1	140	R
2	140	V
1	141	R
2	141	X
1	142	R
2	142	Z
1	143	R
2	143	2
1	144	R
2	144	4
1	145	R
2	145	6
1	146	R
2	146	8
1	147	R
2	147	0
1	148	S
2	148	U
1	149	S
2	149	W
1	150	S
2	150	Y
1	151	S
2	151	1
1	152	S
2	152	3
1	153	S
2	153	5
1	154	S
2	154	7
1	155	T
2	155	V
1	156	T
2	156	X
1	157	T
2	157	Z
1	158	T
2	158	2
1	159	T
2	159	4
1	160	T
2	160	6
1	161	T
2	161	8
1	162	T
2	162	0
1	163	U
2	163	W
1	164	U
2	164	Y
1	165	U
2	165	1
1	166	U
2	166	3
1	167	U
2	167	5
1	168	U
2	168	7
1	169	V
2	169	X
1	170	V
2	170	Z
1	171	V
2	171	2
1	172	V
2	172	4
1	173	V
2	173	6
1	174	V
2	174	8
1	175	V
2	175	0
1	176	W
2	176	Y
1	177	W
2	177	1
1	178	W
2	178	3
1	179	W
2	179	5
1	180	W
2	180	7
1	181	X
2	181	Z
1	182	X
2	182	2
1	183	X
2	183	4
1	184	X
2	184	6
1	185	X
2	185	8
1	186	X
2	186	0
1	187	Y
2	187	1
1	188	Y
2	188	3
1	189	Y
2	189	5
1	190	Y
2	190	7
1	191	Z
2	191	2
1	192	Z
2	192	4
1	193	Z
2	193	6
1	194	Z
2	194	8
1	195	Z
2	195	0
1	196	1
2	196	3
1	197	1
2	197	5
1	198	1
2	198	7
1	199	2
2	199	4
1	200	2
2	200	6
1	201	2
2	201	8
1	202	2
2	202	0
1	203	3
2	203	5
1	204	3
2	204	7
1	205	4
2	205	6
1	206	4
2	206	8
1	207	4
2	207	0
1	208	5
2	208	7
1	209	6
2	209	8
1	210	6
2	210	0
1	211	8
2	211	0

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	0	1	0	A	3 - 71
2	0	1	0	D	3 - 71
1	0	2	0	A	3 - 71
2	0	2	0	F	3 - 71
1	0	3	0	A	3 - 71
2	0	3	0	I	3 - 71
1	0	4	0	A	3 - 71
2	0	4	0	K	3 - 71
1	0	5	0	A	3 - 71
2	0	5	0	O	3 - 71
1	0	6	0	A	3 - 71
2	0	6	0	S	3 - 71
1	0	7	0	A	3 - 71
2	0	7	0	U	3 - 71
1	0	8	0	A	3 - 71
2	0	8	0	W	3 - 71
1	0	9	0	A	3 - 71
2	0	9	0	Y	3 - 71
1	0	10	0	A	3 - 71
2	0	10	0	1	3 - 71
1	0	11	0	A	3 - 71
2	0	11	0	3	3 - 71
1	0	12	0	A	3 - 71
2	0	12	0	5	3 - 71
1	0	13	0	A	3 - 71
2	0	13	0	7	3 - 71
1	0	14	0	B	7 - 45
2	0	14	0	E	7 - 45
1	0	15	0	B	7 - 45
2	0	15	0	G	7 - 45
1	0	16	0	B	7 - 45
2	0	16	0	J	7 - 45
1	0	17	0	B	7 - 45
2	0	17	0	N	7 - 45
1	0	18	0	B	5 - 45
2	0	18	0	P	5 - 45
1	0	19	0	B	4 - 45
2	0	19	0	R	4 - 45
1	0	20	0	B	4 - 46
2	0	20	0	T	4 - 46
1	0	21	0	B	4 - 46
2	0	21	0	V	4 - 46
1	0	22	0	B	7 - 45
2	0	22	0	X	7 - 45
1	0	23	0	B	7 - 45
2	0	23	0	Z	7 - 45
1	0	24	0	B	7 - 45
2	0	24	0	2	7 - 45
1	0	25	0	B	4 - 45
2	0	25	0	4	4 - 45
1	0	26	0	B	4 - 46
2	0	26	0	6	4 - 46
1	0	27	0	B	7 - 45
2	0	27	0	8	7 - 45
1	0	28	0	B	7 - 45
2	0	28	0	0	7 - 45
1	0	29	0	D	2 - 73
2	0	29	0	F	2 - 73
1	0	30	0	D	2 - 72
2	0	30	0	I	2 - 72
1	0	31	0	D	2 - 73
2	0	31	0	K	2 - 73
1	0	32	0	D	2 - 72
2	0	32	0	O	2 - 72
1	0	33	0	D	2 - 71
2	0	33	0	S	2 - 71
1	0	34	0	D	3 - 72
2	0	34	0	U	3 - 72
1	0	35	0	D	3 - 72
2	0	35	0	W	3 - 72
1	0	36	0	D	3 - 72
2	0	36	0	Y	3 - 72
1	0	37	0	D	3 - 72
2	0	37	0	1	3 - 72
1	0	38	0	D	2 - 72
2	0	38	0	3	2 - 72
1	0	39	0	D	2 - 72
2	0	39	0	5	2 - 72
1	0	40	0	D	2 - 72
2	0	40	0	7	2 - 72
1	0	41	0	E	6 - 45
2	0	41	0	G	6 - 45
1	0	42	0	E	6 - 45
2	0	42	0	J	6 - 45
1	0	43	0	E	5 - 46
2	0	43	0	N	5 - 46
1	0	44	0	E	7 - 46
2	0	44	0	P	7 - 46
1	0	45	0	E	5 - 45
2	0	45	0	R	5 - 45
1	0	46	0	E	5 - 45
2	0	46	0	T	5 - 45
1	0	47	0	E	5 - 45
2	0	47	0	V	5 - 45
1	0	48	0	E	6 - 45
2	0	48	0	X	6 - 45
1	0	49	0	E	5 - 46
2	0	49	0	Z	5 - 46
1	0	50	0	E	6 - 45
2	0	50	0	2	6 - 45
1	0	51	0	E	7 - 45
2	0	51	0	4	7 - 45
1	0	52	0	E	5 - 45
2	0	52	0	6	5 - 45
1	0	53	0	E	5 - 46
2	0	53	0	8	5 - 46
1	0	54	0	E	6 - 45
2	0	54	0	0	6 - 45
1	0	55	0	F	2 - 72
2	0	55	0	I	2 - 72
1	0	56	0	F	2 - 73
2	0	56	0	K	2 - 73
1	0	57	0	F	2 - 72
2	0	57	0	O	2 - 72
1	0	58	0	F	2 - 71
2	0	58	0	S	2 - 71
1	0	59	0	F	3 - 72
2	0	59	0	U	3 - 72
1	0	60	0	F	3 - 72
2	0	60	0	W	3 - 72
1	0	61	0	F	3 - 72
2	0	61	0	Y	3 - 72
1	0	62	0	F	3 - 72
2	0	62	0	1	3 - 72
1	0	63	0	F	2 - 72
2	0	63	0	3	2 - 72
1	0	64	0	F	2 - 72
2	0	64	0	5	2 - 72
1	0	65	0	F	2 - 72
2	0	65	0	7	2 - 72
1	0	66	0	G	6 - 46
2	0	66	0	J	6 - 46
1	0	67	0	G	6 - 45
2	0	67	0	N	6 - 45
1	0	68	0	G	7 - 45
2	0	68	0	P	7 - 45
1	0	69	0	G	6 - 45
2	0	69	0	R	6 - 45
1	0	70	0	G	6 - 45
2	0	70	0	T	6 - 45
1	0	71	0	G	6 - 45
2	0	71	0	V	6 - 45
1	0	72	0	G	6 - 46
2	0	72	0	X	6 - 46
1	0	73	0	G	6 - 45
2	0	73	0	Z	6 - 45
1	0	74	0	G	6 - 46
2	0	74	0	2	6 - 46
1	0	75	0	G	7 - 45
2	0	75	0	4	7 - 45
1	0	76	0	G	6 - 45
2	0	76	0	6	6 - 45
1	0	77	0	G	6 - 45
2	0	77	0	8	6 - 45
1	0	78	0	G	6 - 46
2	0	78	0	0	6 - 46
1	0	79	0	I	2 - 72
2	0	79	0	K	2 - 72
1	0	80	0	I	1 - 73
2	0	80	0	O	1 - 73
1	0	81	0	I	1 - 71
2	0	81	0	S	1 - 71
1	0	82	0	I	3 - 72
2	0	82	0	U	3 - 72
1	0	83	0	I	3 - 72
2	0	83	0	W	3 - 72
1	0	84	0	I	3 - 72
2	0	84	0	Y	3 - 72
1	0	85	0	I	3 - 72
2	0	85	0	1	3 - 72
1	0	86	0	I	2 - 72
2	0	86	0	3	2 - 72
1	0	87	0	I	2 - 72
2	0	87	0	5	2 - 72
1	0	88	0	I	2 - 72
2	0	88	0	7	2 - 72
1	0	89	0	J	6 - 45
2	0	89	0	N	6 - 45
1	0	90	0	J	7 - 45
2	0	90	0	P	7 - 45
1	0	91	0	J	6 - 45
2	0	91	0	R	6 - 45
1	0	92	0	J	6 - 45
2	0	92	0	T	6 - 45
1	0	93	0	J	6 - 45
2	0	93	0	V	6 - 45
1	0	94	0	J	6 - 46
2	0	94	0	X	6 - 46
1	0	95	0	J	6 - 45
2	0	95	0	Z	6 - 45
1	0	96	0	J	6 - 46
2	0	96	0	2	6 - 46
1	0	97	0	J	7 - 45
2	0	97	0	4	7 - 45
1	0	98	0	J	6 - 45
2	0	98	0	6	6 - 45
1	0	99	0	J	6 - 45
2	0	99	0	8	6 - 45
1	0	100	0	J	6 - 46
2	0	100	0	0	6 - 46
1	0	101	0	K	2 - 72
2	0	101	0	O	2 - 72
1	0	102	0	K	2 - 71
2	0	102	0	S	2 - 71
1	0	103	0	K	3 - 72
2	0	103	0	U	3 - 72
1	0	104	0	K	3 - 72
2	0	104	0	W	3 - 72
1	0	105	0	K	3 - 72
2	0	105	0	Y	3 - 72
1	0	106	0	K	3 - 72
2	0	106	0	1	3 - 72
1	0	107	0	K	2 - 72
2	0	107	0	3	2 - 72
1	0	108	0	K	2 - 72
2	0	108	0	5	2 - 72
1	0	109	0	K	2 - 72
2	0	109	0	7	2 - 72
1	0	110	0	N	7 - 46
2	0	110	0	P	7 - 46
1	0	111	0	N	5 - 45
2	0	111	0	R	5 - 45
1	0	112	0	N	5 - 45
2	0	112	0	T	5 - 45
1	0	113	0	N	5 - 45
2	0	113	0	V	5 - 45
1	0	114	0	N	6 - 45
2	0	114	0	X	6 - 45
1	0	115	0	N	5 - 46
2	0	115	0	Z	5 - 46
1	0	116	0	N	6 - 45
2	0	116	0	2	6 - 45
1	0	117	0	N	7 - 45
2	0	117	0	4	7 - 45
1	0	118	0	N	5 - 45
2	0	118	0	6	5 - 45
1	0	119	0	N	5 - 46
2	0	119	0	8	5 - 46
1	0	120	0	N	6 - 45
2	0	120	0	0	6 - 45
1	0	121	0	O	1 - 71
2	0	121	0	S	1 - 71
1	0	122	0	O	3 - 72
2	0	122	0	U	3 - 72
1	0	123	0	O	3 - 72
2	0	123	0	W	3 - 72
1	0	124	0	O	3 - 72
2	0	124	0	Y	3 - 72
1	0	125	0	O	3 - 72
2	0	125	0	1	3 - 72
1	0	126	0	O	2 - 72
2	0	126	0	3	2 - 72
1	0	127	0	O	2 - 72
2	0	127	0	5	2 - 72
1	0	128	0	O	2 - 72
2	0	128	0	7	2 - 72
1	0	129	0	P	7 - 46
2	0	129	0	R	7 - 46
1	0	130	0	P	7 - 46
2	0	130	0	T	7 - 46
1	0	131	0	P	7 - 46
2	0	131	0	V	7 - 46
1	0	132	0	P	7 - 45
2	0	132	0	X	7 - 45
1	0	133	0	P	7 - 46
2	0	133	0	Z	7 - 46
1	0	134	0	P	7 - 45
2	0	134	0	2	7 - 45
1	0	135	0	P	5 - 45
2	0	135	0	4	5 - 45
1	0	136	0	P	7 - 46
2	0	136	0	6	7 - 46
1	0	137	0	P	7 - 46
2	0	137	0	8	7 - 46
1	0	138	0	P	7 - 45
2	0	138	0	0	7 - 45
1	0	139	0	R	4 - 45
2	0	139	0	T	4 - 45
1	0	140	0	R	4 - 45
2	0	140	0	V	4 - 45
1	0	141	0	R	6 - 45
2	0	141	0	X	6 - 45
1	0	142	0	R	5 - 45
2	0	142	0	Z	5 - 45
1	0	143	0	R	6 - 45
2	0	143	0	2	6 - 45
1	0	144	0	R	3 - 46
2	0	144	0	4	3 - 46
1	0	145	0	R	4 - 45
2	0	145	0	6	4 - 45
1	0	146	0	R	5 - 45
2	0	146	0	8	5 - 45
1	0	147	0	R	6 - 45
2	0	147	0	0	6 - 45
1	0	148	0	S	3 - 71
2	0	148	0	U	3 - 71
1	0	149	0	S	3 - 71
2	0	149	0	W	3 - 71
1	0	150	0	S	3 - 71
2	0	150	0	Y	3 - 71
1	0	151	0	S	3 - 71
2	0	151	0	1	3 - 71
1	0	152	0	S	2 - 71
2	0	152	0	3	2 - 71
1	0	153	0	S	2 - 71
2	0	153	0	5	2 - 71
1	0	154	0	S	2 - 71
2	0	154	0	7	2 - 71
1	0	155	0	T	4 - 46
2	0	155	0	V	4 - 46
1	0	156	0	T	6 - 45
2	0	156	0	X	6 - 45
1	0	157	0	T	5 - 45
2	0	157	0	Z	5 - 45
1	0	158	0	T	6 - 45
2	0	158	0	2	6 - 45
1	0	159	0	T	4 - 45
2	0	159	0	4	4 - 45
1	0	160	0	T	4 - 46
2	0	160	0	6	4 - 46
1	0	161	0	T	5 - 45
2	0	161	0	8	5 - 45
1	0	162	0	T	6 - 45
2	0	162	0	0	6 - 45
1	0	163	0	U	3 - 73
2	0	163	0	W	3 - 73
1	0	164	0	U	3 - 73
2	0	164	0	Y	3 - 73
1	0	165	0	U	3 - 74
2	0	165	0	1	3 - 74
1	0	166	0	U	3 - 73
2	0	166	0	3	3 - 73
1	0	167	0	U	3 - 73
2	0	167	0	5	3 - 73
1	0	168	0	U	3 - 73
2	0	168	0	7	3 - 73
1	0	169	0	V	6 - 45
2	0	169	0	X	6 - 45
1	0	170	0	V	5 - 45
2	0	170	0	Z	5 - 45
1	0	171	0	V	6 - 45
2	0	171	0	2	6 - 45
1	0	172	0	V	4 - 45
2	0	172	0	4	4 - 45
1	0	173	0	V	4 - 46
2	0	173	0	6	4 - 46
1	0	174	0	V	5 - 45
2	0	174	0	8	5 - 45
1	0	175	0	V	6 - 45
2	0	175	0	0	6 - 45
1	0	176	0	W	3 - 75
2	0	176	0	Y	3 - 75
1	0	177	0	W	3 - 73
2	0	177	0	1	3 - 73
1	0	178	0	W	3 - 73
2	0	178	0	3	3 - 73
1	0	179	0	W	3 - 74
2	0	179	0	5	3 - 74
1	0	180	0	W	3 - 73
2	0	180	0	7	3 - 73
1	0	181	0	X	6 - 45
2	0	181	0	Z	6 - 45
1	0	182	0	X	6 - 46
2	0	182	0	2	6 - 46
1	0	183	0	X	7 - 45
2	0	183	0	4	7 - 45
1	0	184	0	X	6 - 45
2	0	184	0	6	6 - 45
1	0	185	0	X	6 - 45
2	0	185	0	8	6 - 45
1	0	186	0	X	6 - 46
2	0	186	0	0	6 - 46
1	0	187	0	Y	3 - 73
2	0	187	0	1	3 - 73
1	0	188	0	Y	3 - 73
2	0	188	0	3	3 - 73
1	0	189	0	Y	3 - 74
2	0	189	0	5	3 - 74
1	0	190	0	Y	3 - 73
2	0	190	0	7	3 - 73
1	0	191	0	Z	6 - 45
2	0	191	0	2	6 - 45
1	0	192	0	Z	7 - 45
2	0	192	0	4	7 - 45
1	0	193	0	Z	5 - 45
2	0	193	0	6	5 - 45
1	0	194	0	Z	5 - 46
2	0	194	0	8	5 - 46
1	0	195	0	Z	6 - 45
2	0	195	0	0	6 - 45
1	0	196	0	1	3 - 73
2	0	196	0	3	3 - 73
1	0	197	0	1	3 - 73
2	0	197	0	5	3 - 73
1	0	198	0	1	3 - 73
2	0	198	0	7	3 - 73
1	0	199	0	2	7 - 45
2	0	199	0	4	7 - 45
1	0	200	0	2	6 - 45
2	0	200	0	6	6 - 45
1	0	201	0	2	6 - 45
2	0	201	0	8	6 - 45
1	0	202	0	2	6 - 46
2	0	202	0	0	6 - 46
1	0	203	0	3	2 - 73
2	0	203	0	5	2 - 73
1	0	204	0	3	2 - 74
2	0	204	0	7	2 - 74
1	0	205	0	4	4 - 45
2	0	205	0	6	4 - 45
1	0	206	0	4	7 - 45
2	0	206	0	8	7 - 45
1	0	207	0	4	7 - 45
2	0	207	0	0	7 - 45
1	0	208	0	5	2 - 73
2	0	208	0	7	2 - 73
1	0	209	0	6	5 - 45
2	0	209	0	8	5 - 45
1	0	210	0	6	6 - 45
2	0	210	0	0	6 - 45
1	0	211	0	8	6 - 45
2	0	211	0	0	6 - 45

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
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211

Components

Photosynthetic reaction ... , 2 types, 2 molecules C H

#1: Protein

C Photosynthetic reaction center cytochrome c subunit

Details:

Mass: 42778.910 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: H8Z3S2

#4: Protein

H Photosynthetic reaction center, subunit H, bacterial / Photosynthetic reaction centre

Details:

Mass: 28694.848 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: H8Z0X5

Protein , 3 types, 10 molecules L M S U W Y 1 3 5 7

#2: Protein

L L subunit of the reaction center / Photosynthetic reaction center L subunit

Details:

Mass: 30497.693 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIY6

#3: Protein

M Reaction center protein M chain / Photosynthetic reaction centre / Photosynthetic reaction center M subunit

Details:

Mass: 36323.215 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIY7

#9: Protein

S U W Y 1 3 5 7
LHC domain-containing protein

Details:

Mass: 8822.363 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: H8Z3R9

Alpha subunit ... , 2 types, 7 molecules A D F I K O 9

#5: Protein

A D F I K O
Alpha subunit 1 of light-harvesting 1 complex

Details:

Mass: 8393.860 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIY5

#10: Protein

9 Alpha subunit 2 of light-harvesting 1 complex / Antenna complex alpha/beta subunit

Details:

Mass: 9722.390 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIZ0

Antenna complex alpha/beta ... , 3 types, 17 molecules B P 4 E G J N R T V X Z 2 6 8 0 Q

#6: Protein/peptide

B P 4 Antenna complex alpha/beta subunit / Beta subunit 2 of light-harvesting 1 complex

Details:

Mass: 5319.267 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIY9

#7: Protein/peptide

E G J N R T V X Z 2 6 8 0
Antenna complex alpha/beta subunit / Beta subunit 1 of light-harvesting 1 complex

Details:

Mass: 5305.218 Da / Num. of mol.: 13 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: G1BIY4

#8: Protein

Q Antenna complex alpha/beta subunit

Details:

Mass: 9233.694 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thiorhodovibrio sp. 970 (bacteria) / References: UniProt: H8Z3S4

Sugars , 1 types, 18 molecules

#24: Sugar

B-102 B-104 E-102 G-102 J-102 N-101 P-102 R-101 T-102 V-102 X-102 Z-102 2-103 4-102 6-102 8-101 8-102 0-101
ChemComp-LMT / DODECYL-BETA-D-MALTOSIDE

Details:

Type: D-saccharide / Mass: 510.615 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: C₂₄H₄₆O₁₁ / Comment: detergent*YM

Non-polymers , 13 types, 106 molecules

#11: Chemical

C-401 C-402 C-403 C-404
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME / Heme B

Details:

Mass: 616.487 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃₄H₃₂FeN₄O₄

#12: Chemical

C-405 ChemComp-MG / MAGNESIUM ION

Details:

Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg

#13: Chemical

C-406 A-103 D-102 F-102 I-101 K-104 O-103 Q-102 S-102 U-101 W-101 Y-101 1-101 3-102 5-102 7-101 9-102
ChemComp-CA / CALCIUM ION

Details:

Mass: 40.078 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: Ca

#14: Chemical

C-407 ChemComp-DGA / DIACYL GLYCEROL / Diglyceride

Details:

Mass: 625.018 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃₉H₇₆O₅

#15: Chemical

C-408 L-305 M-406 H-301 A-101 D-101 F-101 F-104 I-103 K-101 K-102 K-106 O-102 Q-101 Y-105 1-103 3-101 5-101 9-101
ChemComp-PGV / (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE / PHOSPHATIDYLGLYCEROL / 2-VACCENOYL-1-PALMITOYL-SN-GLYCEROL-3-PHOSPHOGLYCEROL / Phosphatidylglycerol

Details:

Mass: 749.007 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: C₄₀H₇₇O₁₀P / Comment: phospholipid*YM

#16: Chemical

L-301 L-304 M-402 M-403 A-102 B-103 D-103 D-104 F-103 F-105 I-102 J-101 K-105 K-108 O-104 O-105 Q-103 Q-104 S-103 T-101 ...
ChemComp-BCL / BACTERIOCHLOROPHYLL A / Bacteriochlorophyll

Details:

Mass: 911.504 Da / Num. of mol.: 36 / Source method: obtained synthetically / Formula: C₅₅H₇₄MgN₄O₆

#17: Chemical

L-302 M-404 ChemComp-BPH / BACTERIOPHEOPHYTIN A / Pheophytin

Details:

Mass: 889.215 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₅₅H₇₆N₄O₆

#18: Chemical

L-303 L-306 ChemComp-UQ8 / Ubiquinone-8 / 2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-oc taen-1-yl]cyclohexa-2,5-diene-1,4-dione

Details:

Mass: 727.109 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄₉H₇₄O₄

#19: Chemical

L-307 5-106 ChemComp-8K6 / Octadecane / N-Octadecane / Octadecane

Details:

Mass: 254.494 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₈H₃₈

#20: Chemical

M-401 ChemComp-FE / FE (III) ION / Iron

Details:

Mass: 55.845 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Fe

#21: Chemical

M-405 ChemComp-MQ8 / MENAQUINONE 8 / 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE / Vitamin K2

Details:

Mass: 717.116 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₅₁H₇₂O₂

#22: Chemical

H-302 S-101 Y-103 ChemComp-CDL / CARDIOLIPIN / DIPHOSPHATIDYL GLYCEROL / BIS-(1,2-DIACYL-SN-GLYCERO-3-PHOSPHO)-1',3'-SN-GLYCEROL / Cardiolipin

Details:

Mass: 1464.043 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₈₁H₁₅₆O₁₇P₂ / Comment: phospholipid*YM

#23: Chemical

B-101 E-101 G-101 K-103 K-107 O-101 O-106 P-101 Q-105 U-104 V-101 Z-101 2-101 4-101 5-105 6-101 7-104
ChemComp-H4X / (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene

Details:

Mass: 600.956 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: C₄₂H₆₄O₂

Details

• Has ligand of interest: N

Experimental details

Experiment

• Experiment: Method: ELECTRON MICROSCOPY
• EM experiment: Aggregation state: PARTICLE / 3D reconstruction method: single particle reconstruction

Sample preparation

• Component: Name: light-harvesting-reaction center complex from the purple phototrophic bacterium Thiorhodovibrio strain 970; Type: COMPLEX / Entity ID: #1-#10 / Source: NATURAL
• Molecular weight: Value: 0.4 MDa / Experimental value: NO
• Source (natural): Organism: Thiorhodovibrio sp. 970 (bacteria)
• Buffer solution: pH: 7.5
• Specimen: Conc.: 3 mg/ml / Embedding applied: NO / Shadowing applied: NO / Staining applied: NO / Vitrification applied: YES / Details: This sample was monodisperse.
• Specimen support: Grid material: MOLYBDENUM / Grid mesh size: 200 divisions/in. / Grid type: Quantifoil R2/2
• Vitrification: Instrument: LEICA EM GP / Cryogen name: ETHANE / Humidity: 80 % / Chamber temperature: 277 K

Electron microscopy imaging

• Experimental equipment: Model: Titan Krios / Image courtesy: FEI Company
• Microscopy: Model: FEI TITAN KRIOS
• Electron gun: Electron source: FIELD EMISSION GUN / Accelerating voltage: 300 kV / Illumination mode: FLOOD BEAM
• Electron lens: Mode: BRIGHT FIELDBright-field microscopy / Alignment procedure: COMA FREE
• Specimen holder: Cryogen: NITROGEN
• Image recording: Average exposure time: 30.6 sec. / Electron dose: 40 e/Ų / Detector mode: COUNTING / Film or detector model: FEI FALCON III (4k x 4k)

Processing

• Software: Name: REFMAC / Version: 5.8.0258 / Classification: refinement

EM software

ID	Name	Category
2	EPU	image acquisition
4	CTFFIND	CTF correction
7	UCSF Chimera	model fitting
9	PHENIX	model refinement
10	REFMAC	model refinement
11	EMAN2	initial Euler assignment
12	RELION	final Euler assignment
13	RELION	classification
14	RELION	3D reconstruction

• CTF correction: Type: PHASE FLIPPING ONLY
• Particle selection: Num. of particles selected: 153004
• Symmetry: Point symmetry: C₁ (asymmetric)
• 3D reconstruction: Resolution: 2.82 Å / Resolution method: FSC 0.143 CUT-OFF / Num. of particles: 105234 / Algorithm: FOURIER SPACE / Symmetry type: POINT
• Atomic model building: B value: 60 / Protocol: OTHER / Space: REAL / Target criteria: Correlation coefficient

Atomic model building

PDB-ID: 5Y5S

5y5s

Refinement

Resolution: 2.82→139.44 Å / Cor.coef. F_o:F_c: 0.757 / SU B: 11.544 / SU ML: 0.204 / ESU R: 0.412
Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES

	Rfactor	Num. reflection	% reflection
Rwork	0.28212	-	-
obs	0.28212	225964	100 %

• Solvent computation: Solvent model: PARAMETERS FOR MASK CACLULATION

Displacement parameters

B_iso mean: 53.211 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.03 Å2	-0.15 Å2	-0.23 Å2
2-	-	-0.26 Å2	0.06 Å2
3-	-	-	0.22 Å2

• Refinement step: Cycle: 1 / Total: 29228

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
ELECTRON MICROSCOPY	r_bond_refined_d	0.015	0.013	30277
ELECTRON MICROSCOPY	r_bond_other_d
ELECTRON MICROSCOPY	r_angle_refined_deg	3.245	1.855	41510
ELECTRON MICROSCOPY	r_angle_other_deg
ELECTRON MICROSCOPY	r_dihedral_angle_1_deg	5.236	5	2973
ELECTRON MICROSCOPY	r_dihedral_angle_2_deg	35.447	22.518	1120
ELECTRON MICROSCOPY	r_dihedral_angle_3_deg	14.898	15	3978
ELECTRON MICROSCOPY	r_dihedral_angle_4_deg	18.662	15	75
ELECTRON MICROSCOPY	r_chiral_restr	0.127	0.2	3667
ELECTRON MICROSCOPY	r_gen_planes_refined	0.014	0.02	22616
ELECTRON MICROSCOPY	r_gen_planes_other
ELECTRON MICROSCOPY	r_nbd_refined
ELECTRON MICROSCOPY	r_nbd_other
ELECTRON MICROSCOPY	r_nbtor_refined
ELECTRON MICROSCOPY	r_nbtor_other
ELECTRON MICROSCOPY	r_xyhbond_nbd_refined
ELECTRON MICROSCOPY	r_xyhbond_nbd_other
ELECTRON MICROSCOPY	r_metal_ion_refined
ELECTRON MICROSCOPY	r_metal_ion_other
ELECTRON MICROSCOPY	r_symmetry_vdw_refined
ELECTRON MICROSCOPY	r_symmetry_vdw_other
ELECTRON MICROSCOPY	r_symmetry_hbond_refined
ELECTRON MICROSCOPY	r_symmetry_hbond_other
ELECTRON MICROSCOPY	r_symmetry_metal_ion_refined
ELECTRON MICROSCOPY	r_symmetry_metal_ion_other
ELECTRON MICROSCOPY	r_mcbond_it	7.627	4.58	12000
ELECTRON MICROSCOPY	r_mcbond_other
ELECTRON MICROSCOPY	r_mcangle_it	11.664	6.829	14937
ELECTRON MICROSCOPY	r_mcangle_other
ELECTRON MICROSCOPY	r_scbond_it	11.678	5.612	18277
ELECTRON MICROSCOPY	r_scbond_other
ELECTRON MICROSCOPY	r_scangle_it
ELECTRON MICROSCOPY	r_scangle_other
ELECTRON MICROSCOPY	r_long_range_B_refined	22.558	85.909	108317
ELECTRON MICROSCOPY	r_long_range_B_other
ELECTRON MICROSCOPY	r_rigid_bond_restr
ELECTRON MICROSCOPY	r_sphericity_free
ELECTRON MICROSCOPY	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: ELECTRON MICROSCOPY / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	3952	0.1
1	2	D	3952	0.1
2	1	A	3926	0.11
2	2	F	3926	0.11
3	1	A	3940	0.1
3	2	I	3940	0.1
4	1	A	3928	0.1
4	2	K	3928	0.1
5	1	A	3910	0.11
5	2	O	3910	0.11
6	1	A	3944	0.1
6	2	S	3944	0.1
7	1	A	3910	0.1
7	2	U	3910	0.1
8	1	A	3952	0.1
8	2	W	3952	0.1
9	1	A	3952	0.11
9	2	Y	3952	0.11
10	1	A	3924	0.11
10	2	1	3924	0.11
11	1	A	3934	0.11
11	2	3	3934	0.11
12	1	A	3914	0.09
12	2	5	3914	0.09
13	1	A	3892	0.13
13	2	7	3892	0.13
14	1	B	2382	0.02
14	2	E	2382	0.02
15	1	B	2376	0.02
15	2	G	2376	0.02
16	1	B	2378	0.02
16	2	J	2378	0.02
17	1	B	2376	0.02
17	2	N	2376	0.02
18	1	B	2454	0.06
18	2	P	2454	0.06
19	1	B	2466	0.04
19	2	R	2466	0.04
20	1	B	2542	0.02
20	2	T	2542	0.02
21	1	B	2542	0.03
21	2	V	2542	0.03
22	1	B	2382	0.02
22	2	X	2382	0.02
23	1	B	2374	0.02
23	2	Z	2374	0.02
24	1	B	2376	0.02
24	2	2	2376	0.02
25	1	B	2516	0.06
25	2	4	2516	0.06
26	1	B	2536	0.04
26	2	6	2536	0.04
27	1	B	2376	0.02
27	2	8	2376	0.02
28	1	B	2372	0.02
28	2	0	2372	0.02
29	1	D	4142	0.09
29	2	F	4142	0.09
30	1	D	4090	0.08
30	2	I	4090	0.08
31	1	D	4136	0.09
31	2	K	4136	0.09
32	1	D	4028	0.11
32	2	O	4028	0.11
33	1	D	4004	0.1
33	2	S	4004	0.1
34	1	D	4010	0.09
34	2	U	4010	0.09
35	1	D	4042	0.07
35	2	W	4042	0.07
36	1	D	4052	0.1
36	2	Y	4052	0.1
37	1	D	4016	0.09
37	2	1	4016	0.09
38	1	D	4084	0.09
38	2	3	4084	0.09
39	1	D	4054	0.08
39	2	5	4054	0.08
40	1	D	4036	0.11
40	2	7	4036	0.11
41	1	E	2460	0.06
41	2	G	2460	0.06
42	1	E	2458	0.07
42	2	J	2458	0.07
43	1	E	2560	0.07
43	2	N	2560	0.07
44	1	E	2452	0.01
44	2	P	2452	0.01
45	1	E	2482	0.06
45	2	R	2482	0.06
46	1	E	2484	0.07
46	2	T	2484	0.07
47	1	E	2484	0.08
47	2	V	2484	0.08
48	1	E	2466	0.07
48	2	X	2466	0.07
49	1	E	2568	0.05
49	2	Z	2568	0.05
50	1	E	2464	0.06
50	2	2	2464	0.06
51	1	E	2386	0.01
51	2	4	2386	0.01
52	1	E	2476	0.08
52	2	6	2476	0.08
53	1	E	2562	0.08
53	2	8	2562	0.08
54	1	E	2452	0.06
54	2	0	2452	0.06
55	1	F	4068	0.11
55	2	I	4068	0.11
56	1	F	4108	0.11
56	2	K	4108	0.11
57	1	F	4028	0.12
57	2	O	4028	0.12
58	1	F	3974	0.1
58	2	S	3974	0.1
59	1	F	3984	0.1
59	2	U	3984	0.1
60	1	F	4012	0.09
60	2	W	4012	0.09
61	1	F	4026	0.11
61	2	Y	4026	0.11
62	1	F	4034	0.09
62	2	1	4034	0.09
63	1	F	4086	0.09
63	2	3	4086	0.09
64	1	F	4042	0.1
64	2	5	4042	0.1
65	1	F	4010	0.12
65	2	7	4010	0.12
66	1	G	2542	0.04
66	2	J	2542	0.04
67	1	G	2454	0.02
67	2	N	2454	0.02
68	1	G	2378	0
68	2	P	2378	0
69	1	G	2444	0.06
69	2	R	2444	0.06
70	1	G	2456	0.05
70	2	T	2456	0.05
71	1	G	2456	0.05
71	2	V	2456	0.05
72	1	G	2524	0.06
72	2	X	2524	0.06
73	1	G	2448	0.05
73	2	Z	2448	0.05
74	1	G	2524	0.06
74	2	2	2524	0.06
75	1	G	2380	0
75	2	4	2380	0
76	1	G	2460	0.06
76	2	6	2460	0.06
77	1	G	2454	0.04
77	2	8	2454	0.04
78	1	G	2534	0.04
78	2	0	2534	0.04
79	1	I	4076	0.1
79	2	K	4076	0.1
80	1	I	4118	0.11
80	2	O	4118	0.11
81	1	I	4010	0.11
81	2	S	4010	0.11
82	1	I	3992	0.09
82	2	U	3992	0.09
83	1	I	4018	0.09
83	2	W	4018	0.09
84	1	I	4040	0.09
84	2	Y	4040	0.09
85	1	I	4028	0.09
85	2	1	4028	0.09
86	1	I	4070	0.08
86	2	3	4070	0.08
87	1	I	4062	0.09
87	2	5	4062	0.09
88	1	I	4022	0.11
88	2	7	4022	0.11
89	1	J	2460	0.05
89	2	N	2460	0.05
90	1	J	2380	0.01
90	2	P	2380	0.01
91	1	J	2450	0.08
91	2	R	2450	0.08
92	1	J	2458	0.07
92	2	T	2458	0.07
93	1	J	2460	0.07
93	2	V	2460	0.07
94	1	J	2530	0.07
94	2	X	2530	0.07
95	1	J	2448	0.07
95	2	Z	2448	0.07
96	1	J	2526	0.08
96	2	2	2526	0.08
97	1	J	2382	0.01
97	2	4	2382	0.01
98	1	J	2460	0.07
98	2	6	2460	0.07
99	1	J	2454	0.06
99	2	8	2454	0.06
100	1	J	2534	0.06
100	2	0	2534	0.06
101	1	K	4034	0.11
101	2	O	4034	0.11
102	1	K	3962	0.1
102	2	S	3962	0.1
103	1	K	4004	0.09
103	2	U	4004	0.09
104	1	K	4026	0.09
104	2	W	4026	0.09
105	1	K	4044	0.1
105	2	Y	4044	0.1
106	1	K	4010	0.1
106	2	1	4010	0.1
107	1	K	4050	0.1
107	2	3	4050	0.1
108	1	K	4054	0.1
108	2	5	4054	0.1
109	1	K	4032	0.12
109	2	7	4032	0.12
110	1	N	2444	0.01
110	2	P	2444	0.01
111	1	N	2476	0.07
111	2	R	2476	0.07
112	1	N	2480	0.07
112	2	T	2480	0.07
113	1	N	2480	0.06
113	2	V	2480	0.06
114	1	N	2462	0.05
114	2	X	2462	0.05
115	1	N	2562	0.07
115	2	Z	2562	0.07
116	1	N	2458	0.06
116	2	2	2458	0.06
117	1	N	2378	0
117	2	4	2378	0
118	1	N	2474	0.07
118	2	6	2474	0.07
119	1	N	2562	0.05
119	2	8	2562	0.05
120	1	N	2452	0.04
120	2	0	2452	0.04
121	1	O	4002	0.11
121	2	S	4002	0.11
122	1	O	3970	0.11
122	2	U	3970	0.11
123	1	O	3998	0.1
123	2	W	3998	0.1
124	1	O	4032	0.09
124	2	Y	4032	0.09
125	1	O	4000	0.11
125	2	1	4000	0.11
126	1	O	4034	0.11
126	2	3	4034	0.11
127	1	O	4022	0.11
127	2	5	4022	0.11
128	1	O	4024	0.1
128	2	7	4024	0.1
129	1	P	2448	0.01
129	2	R	2448	0.01
130	1	P	2452	0.01
130	2	T	2452	0.01
131	1	P	2452	0.01
131	2	V	2452	0.01
132	1	P	2384	0.01
132	2	X	2384	0.01
133	1	P	2442	0.01
133	2	Z	2442	0.01
134	1	P	2380	0.01
134	2	2	2380	0.01
135	1	P	2458	0.08
135	2	4	2458	0.08
136	1	P	2452	0.01
136	2	6	2452	0.01
137	1	P	2448	0.03
137	2	8	2448	0.03
138	1	P	2378	0.01
138	2	0	2378	0.01
139	1	R	2528	0.06
139	2	T	2528	0.06
140	1	R	2538	0.06
140	2	V	2538	0.06
141	1	R	2462	0.04
141	2	X	2462	0.04
142	1	R	2478	0.05
142	2	Z	2478	0.05
143	1	R	2456	0.05
143	2	2	2456	0.05
144	1	R	2576	0.07
144	2	4	2576	0.07
145	1	R	2516	0.07
145	2	6	2516	0.07
146	1	R	2482	0.09
146	2	8	2482	0.09
147	1	R	2448	0.05
147	2	0	2448	0.05
148	1	S	3918	0.1
148	2	U	3918	0.1
149	1	S	3930	0.09
149	2	W	3930	0.09
150	1	S	3948	0.09
150	2	Y	3948	0.09
151	1	S	3938	0.1
151	2	1	3938	0.1
152	1	S	3982	0.09
152	2	3	3982	0.09
153	1	S	3992	0.09
153	2	5	3992	0.09
154	1	S	3946	0.12
154	2	7	3946	0.12
155	1	T	2618	0.03
155	2	V	2618	0.03
156	1	T	2470	0.04
156	2	X	2470	0.04
157	1	T	2478	0.07
157	2	Z	2478	0.07
158	1	T	2468	0.05
158	2	2	2468	0.05
159	1	T	2474	0.03
159	2	4	2474	0.03
160	1	T	2604	0.05
160	2	6	2604	0.05
161	1	T	2488	0.07
161	2	8	2488	0.07
162	1	T	2462	0.03
162	2	0	2462	0.03
163	1	U	4046	0.09
163	2	W	4046	0.09
164	1	U	4058	0.1
164	2	Y	4058	0.1
165	1	U	4066	0.11
165	2	1	4066	0.11
166	1	U	4046	0.1
166	2	3	4046	0.1
167	1	U	4060	0.09
167	2	5	4060	0.09
168	1	U	3988	0.12
168	2	7	3988	0.12
169	1	V	2470	0.05
169	2	X	2470	0.05
170	1	V	2478	0.07
170	2	Z	2478	0.07
171	1	V	2464	0.05
171	2	2	2464	0.05
172	1	V	2476	0.02
172	2	4	2476	0.02
173	1	V	2602	0.05
173	2	6	2602	0.05
174	1	V	2490	0.08
174	2	8	2490	0.08
175	1	V	2464	0.04
175	2	0	2464	0.04
176	1	W	4180	0.11
176	2	Y	4180	0.11
177	1	W	4042	0.09
177	2	1	4042	0.09
178	1	W	4062	0.1
178	2	3	4062	0.1
179	1	W	4100	0.08
179	2	5	4100	0.08
180	1	W	4020	0.12
180	2	7	4020	0.12
181	1	X	2458	0.05
181	2	Z	2458	0.05
182	1	X	2544	0.03
182	2	2	2544	0.03
183	1	X	2384	0
183	2	4	2384	0
184	1	X	2458	0.06
184	2	6	2458	0.06
185	1	X	2462	0.06
185	2	8	2462	0.06
186	1	X	2528	0.04
186	2	0	2528	0.04
187	1	Y	4064	0.11
187	2	1	4064	0.11
188	1	Y	4094	0.1
188	2	3	4094	0.1
189	1	Y	4104	0.1
189	2	5	4104	0.1
190	1	Y	4048	0.1
190	2	7	4048	0.1
191	1	Z	2456	0.07
191	2	2	2456	0.07
192	1	Z	2378	0
192	2	4	2378	0
193	1	Z	2466	0.08
193	2	6	2466	0.08
194	1	Z	2576	0.08
194	2	8	2576	0.08
195	1	Z	2452	0.06
195	2	0	2452	0.06
196	1	1	4058	0.09
196	2	3	4058	0.09
197	1	1	4070	0.09
197	2	5	4070	0.09
198	1	1	4002	0.12
198	2	7	4002	0.12
199	1	2	2384	0.01
199	2	4	2384	0.01
200	1	2	2458	0.06
200	2	6	2458	0.06
201	1	2	2460	0.07
201	2	8	2460	0.07
202	1	2	2528	0.05
202	2	0	2528	0.05
203	1	3	4092	0.1
203	2	5	4092	0.1
204	1	3	4124	0.12
204	2	7	4124	0.12
205	1	4	2474	0.03
205	2	6	2474	0.03
206	1	4	2380	0.03
206	2	8	2380	0.03
207	1	4	2378	0.01
207	2	0	2378	0.01
208	1	5	4066	0.12
208	2	7	4066	0.12
209	1	6	2476	0.08
209	2	8	2476	0.08
210	1	6	2460	0.04
210	2	0	2460	0.04
211	1	8	2458	0.05
211	2	0	2458	0.05

LS refinement shell

Resolution: 2.82→2.893 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0	0	-
Rwork	0.979	16744	-
obs	-	-	100 %