PDB-7r5o: 1.58 A STRUCTURE OF HUMAN APOFERRITIN OBTAINED FROM TITAN KRIOS 2...

Basic information

• Entry: Database: PDB / ID: 7r5o
• Title: 1.58 A STRUCTURE OF HUMAN APOFERRITIN OBTAINED FROM TITAN KRIOS 2 AT eBIC, DLS UNDER COMMISSIONING SESSION CM26464-2
• Components: Ferritin heavy chain, N-terminally processed
• Keywords: METAL BINDING PROTEIN / Protein standard

Function / homology

Function:

iron ion sequestering activity / : / autolysosome / Scavenging by Class A Receptors / Golgi Associated Vesicle Biogenesis / ferroxidase / intracellular sequestering of iron ion / ferroxidase activity / negative regulation of fibroblast proliferation / ferric iron binding / Iron uptake and transport / ferrous iron binding / tertiary granule lumen / iron ion transport / intracellular iron ion homeostasis / ficolin-1-rich granule lumen / iron ion binding / immune response / negative regulation of cell population proliferation / Neutrophil degranulation / extracellular exosome / extracellular region / membrane / identical protein binding / nucleus / cytoplasm / cytosol

Domain/homology:

Ferritin iron-binding regions signature 1. / Ferritin iron-binding regions signature 2. / Ferritin, conserved site / Ferritin / Ferritin-like diiron domain / Ferritin-like diiron domain profile. / Ferritin/DPS protein domain / Ferritin-like domain / Ferritin-like / Ferritin-like superfamily

Component:

Ferritin heavy chain

• Biological species: Homo sapiens (human)
• Method: ELECTRON MICROSCOPY / single particle reconstruction / cryo EM / Resolution: 1.58 Å
• Authors: Clare, D.K.

Funding support

United Kingdom, 1items

Organization	Grant number	Country
Not funded	cm26464-2	United Kingdom

• Citation: Journal: Faraday Discuss / Year: 2022; Title: Application of super-resolution and correlative double sampling in cryo-electron microscopy.; Authors: Yuewen Sheng / Peter J Harrison / Vinod Vogirala / Zhengyi Yang / Claire Strain-Damerell / Thomas Frosio / Benjamin A Himes / C Alistair Siebert / Peijun Zhang / Daniel K Clare / ; Abstract: Developments in cryo-EM have allowed atomic or near-atomic resolution structure determination to become routine in single particle analysis (SPA). However, near-atomic resolution structures determined using cryo-electron tomography and sub-tomogram averaging (cryo-ET STA) are much less routine. In this paper, we show that collecting cryo-ET STA data using the same conditions as SPA, with both correlated double sampling (CDS) and the super-resolution mode, allowed apoferritin to be reconstructed out to the physical Nyquist frequency of the images. Even with just two tilt series, STA yields an apoferritin map at 2.9 Å resolution. These results highlight the exciting potential of cryo-ET STA in the future of protein structure determination. While processing SPA data recorded in super-resolution mode may yield structures surpassing the physical Nyquist limit, processing cryo-ET STA data in the super-resolution mode gave no additional resolution benefit. We further show that collecting SPA data in the super-resolution mode, with CDS activated, reduces the estimated -factor, leading to a reduction in the number of particles required to reach a target resolution without compromising the data size on disk and the area imaged in SerialEM. However, collecting SPA data in CDS does reduce throughput, given that a similar resolution structure, with a slightly larger -factor, is achievable with optimised parameters for speed in EPU (without CDS).

History

Deposition	Feb 11, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 22, 2022	Provider: repository / Type: Initial release
Revision 1.1	Jul 5, 2023	Group: Database references / Refinement description Category: citation / citation_author / pdbx_initial_refinement_model Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

Assembly

Deposited unit

A: Ferritin heavy chain, N-terminally processed

B: Ferritin heavy chain, N-terminally processed

C: Ferritin heavy chain, N-terminally processed

D: Ferritin heavy chain, N-terminally processed

E: Ferritin heavy chain, N-terminally processed

F: Ferritin heavy chain, N-terminally processed

G: Ferritin heavy chain, N-terminally processed

H: Ferritin heavy chain, N-terminally processed

I: Ferritin heavy chain, N-terminally processed

J: Ferritin heavy chain, N-terminally processed

K: Ferritin heavy chain, N-terminally processed

L: Ferritin heavy chain, N-terminally processed

M: Ferritin heavy chain, N-terminally processed

N: Ferritin heavy chain, N-terminally processed

O: Ferritin heavy chain, N-terminally processed

P: Ferritin heavy chain, N-terminally processed

Q: Ferritin heavy chain, N-terminally processed

R: Ferritin heavy chain, N-terminally processed

S: Ferritin heavy chain, N-terminally processed

T: Ferritin heavy chain, N-terminally processed

U: Ferritin heavy chain, N-terminally processed

V: Ferritin heavy chain, N-terminally processed

W: Ferritin heavy chain, N-terminally processed

X: Ferritin heavy chain, N-terminally processed

hetero molecules

Summary:

• 486 kDa, 24 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	485,797	48
Polymers	485,246	24
Non-polymers	552	24
Water	60,963	3384

1

Summary:

• Idetical with deposited unit
• defined by author
• Evidence: electron microscopy

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	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	A
2	16	Q
1	17	A
2	17	R
1	18	A
2	18	S
1	19	A
2	19	T
1	20	A
2	20	U
1	21	A
2	21	V
1	22	A
2	22	W
1	23	A
2	23	X
1	24	B
2	24	C
1	25	B
2	25	D
1	26	B
2	26	E
1	27	B
2	27	F
1	28	B
2	28	G
1	29	B
2	29	H
1	30	B
2	30	I
1	31	B
2	31	J
1	32	B
2	32	K
1	33	B
2	33	L
1	34	B
2	34	M
1	35	B
2	35	N
1	36	B
2	36	O
1	37	B
2	37	P
1	38	B
2	38	Q
1	39	B
2	39	R
1	40	B
2	40	S
1	41	B
2	41	T
1	42	B
2	42	U
1	43	B
2	43	V
1	44	B
2	44	W
1	45	B
2	45	X
1	46	C
2	46	D
1	47	C
2	47	E
1	48	C
2	48	F
1	49	C
2	49	G
1	50	C
2	50	H
1	51	C
2	51	I
1	52	C
2	52	J
1	53	C
2	53	K
1	54	C
2	54	L
1	55	C
2	55	M
1	56	C
2	56	N
1	57	C
2	57	O
1	58	C
2	58	P
1	59	C
2	59	Q
1	60	C
2	60	R
1	61	C
2	61	S
1	62	C
2	62	T
1	63	C
2	63	U
1	64	C
2	64	V
1	65	C
2	65	W
1	66	C
2	66	X
1	67	D
2	67	E
1	68	D
2	68	F
1	69	D
2	69	G
1	70	D
2	70	H
1	71	D
2	71	I
1	72	D
2	72	J
1	73	D
2	73	K
1	74	D
2	74	L
1	75	D
2	75	M
1	76	D
2	76	N
1	77	D
2	77	O
1	78	D
2	78	P
1	79	D
2	79	Q
1	80	D
2	80	R
1	81	D
2	81	S
1	82	D
2	82	T
1	83	D
2	83	U
1	84	D
2	84	V
1	85	D
2	85	W
1	86	D
2	86	X
1	87	E
2	87	F
1	88	E
2	88	G
1	89	E
2	89	H
1	90	E
2	90	I
1	91	E
2	91	J
1	92	E
2	92	K
1	93	E
2	93	L
1	94	E
2	94	M
1	95	E
2	95	N
1	96	E
2	96	O
1	97	E
2	97	P
1	98	E
2	98	Q
1	99	E
2	99	R
1	100	E
2	100	S
1	101	E
2	101	T
1	102	E
2	102	U
1	103	E
2	103	V
1	104	E
2	104	W
1	105	E
2	105	X
1	106	F
2	106	G
1	107	F
2	107	H
1	108	F
2	108	I
1	109	F
2	109	J
1	110	F
2	110	K
1	111	F
2	111	L
1	112	F
2	112	M
1	113	F
2	113	N
1	114	F
2	114	O
1	115	F
2	115	P
1	116	F
2	116	Q
1	117	F
2	117	R
1	118	F
2	118	S
1	119	F
2	119	T
1	120	F
2	120	U
1	121	F
2	121	V
1	122	F
2	122	W
1	123	F
2	123	X
1	124	G
2	124	H
1	125	G
2	125	I
1	126	G
2	126	J
1	127	G
2	127	K
1	128	G
2	128	L
1	129	G
2	129	M
1	130	G
2	130	N
1	131	G
2	131	O
1	132	G
2	132	P
1	133	G
2	133	Q
1	134	G
2	134	R
1	135	G
2	135	S
1	136	G
2	136	T
1	137	G
2	137	U
1	138	G
2	138	V
1	139	G
2	139	W
1	140	G
2	140	X
1	141	H
2	141	I
1	142	H
2	142	J
1	143	H
2	143	K
1	144	H
2	144	L
1	145	H
2	145	M
1	146	H
2	146	N
1	147	H
2	147	O
1	148	H
2	148	P
1	149	H
2	149	Q
1	150	H
2	150	R
1	151	H
2	151	S
1	152	H
2	152	T
1	153	H
2	153	U
1	154	H
2	154	V
1	155	H
2	155	W
1	156	H
2	156	X
1	157	I
2	157	J
1	158	I
2	158	K
1	159	I
2	159	L
1	160	I
2	160	M
1	161	I
2	161	N
1	162	I
2	162	O
1	163	I
2	163	P
1	164	I
2	164	Q
1	165	I
2	165	R
1	166	I
2	166	S
1	167	I
2	167	T
1	168	I
2	168	U
1	169	I
2	169	V
1	170	I
2	170	W
1	171	I
2	171	X
1	172	J
2	172	K
1	173	J
2	173	L
1	174	J
2	174	M
1	175	J
2	175	N
1	176	J
2	176	O
1	177	J
2	177	P
1	178	J
2	178	Q
1	179	J
2	179	R
1	180	J
2	180	S
1	181	J
2	181	T
1	182	J
2	182	U
1	183	J
2	183	V
1	184	J
2	184	W
1	185	J
2	185	X
1	186	K
2	186	L
1	187	K
2	187	M
1	188	K
2	188	N
1	189	K
2	189	O
1	190	K
2	190	P
1	191	K
2	191	Q
1	192	K
2	192	R
1	193	K
2	193	S
1	194	K
2	194	T
1	195	K
2	195	U
1	196	K
2	196	V
1	197	K
2	197	W
1	198	K
2	198	X
1	199	L
2	199	M
1	200	L
2	200	N
1	201	L
2	201	O
1	202	L
2	202	P
1	203	L
2	203	Q
1	204	L
2	204	R
1	205	L
2	205	S
1	206	L
2	206	T
1	207	L
2	207	U
1	208	L
2	208	V
1	209	L
2	209	W
1	210	L
2	210	X
1	211	M
2	211	N
1	212	M
2	212	O
1	213	M
2	213	P
1	214	M
2	214	Q
1	215	M
2	215	R
1	216	M
2	216	S
1	217	M
2	217	T
1	218	M
2	218	U
1	219	M
2	219	V
1	220	M
2	220	W
1	221	M
2	221	X
1	222	N
2	222	O
1	223	N
2	223	P
1	224	N
2	224	Q
1	225	N
2	225	R
1	226	N
2	226	S
1	227	N
2	227	T
1	228	N
2	228	U
1	229	N
2	229	V
1	230	N
2	230	W
1	231	N
2	231	X
1	232	O
2	232	P
1	233	O
2	233	Q
1	234	O
2	234	R
1	235	O
2	235	S
1	236	O
2	236	T
1	237	O
2	237	U
1	238	O
2	238	V
1	239	O
2	239	W
1	240	O
2	240	X
1	241	P
2	241	Q
1	242	P
2	242	R
1	243	P
2	243	S
1	244	P
2	244	T
1	245	P
2	245	U
1	246	P
2	246	V
1	247	P
2	247	W
1	248	P
2	248	X
1	249	Q
2	249	R
1	250	Q
2	250	S
1	251	Q
2	251	T
1	252	Q
2	252	U
1	253	Q
2	253	V
1	254	Q
2	254	W
1	255	Q
2	255	X
1	256	R
2	256	S
1	257	R
2	257	T
1	258	R
2	258	U
1	259	R
2	259	V
1	260	R
2	260	W
1	261	R
2	261	X
1	262	S
2	262	T
1	263	S
2	263	U
1	264	S
2	264	V
1	265	S
2	265	W
1	266	S
2	266	X
1	267	T
2	267	U
1	268	T
2	268	V
1	269	T
2	269	W
1	270	T
2	270	X
1	271	U
2	271	V
1	272	U
2	272	W
1	273	U
2	273	X
1	274	V
2	274	W
1	275	V
2	275	X
1	276	W
2	276	X

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	0	1	0	A	4 - 176
2	0	1	0	B	4 - 176
1	0	2	0	A	4 - 176
2	0	2	0	C	4 - 176
1	0	3	0	A	4 - 176
2	0	3	0	D	4 - 176
1	0	4	0	A	4 - 176
2	0	4	0	E	4 - 176
1	0	5	0	A	4 - 176
2	0	5	0	F	4 - 176
1	0	6	0	A	4 - 176
2	0	6	0	G	4 - 176
1	0	7	0	A	4 - 176
2	0	7	0	H	4 - 176
1	0	8	0	A	4 - 176
2	0	8	0	I	4 - 176
1	0	9	0	A	4 - 176
2	0	9	0	J	4 - 176
1	0	10	0	A	4 - 176
2	0	10	0	K	4 - 176
1	0	11	0	A	4 - 176
2	0	11	0	L	4 - 176
1	0	12	0	A	4 - 176
2	0	12	0	M	4 - 176
1	0	13	0	A	4 - 176
2	0	13	0	N	4 - 176
1	0	14	0	A	4 - 176
2	0	14	0	O	4 - 176
1	0	15	0	A	4 - 176
2	0	15	0	P	4 - 176
1	0	16	0	A	4 - 176
2	0	16	0	Q	4 - 176
1	0	17	0	A	4 - 176
2	0	17	0	R	4 - 176
1	0	18	0	A	4 - 176
2	0	18	0	S	4 - 176
1	0	19	0	A	4 - 176
2	0	19	0	T	4 - 176
1	0	20	0	A	4 - 176
2	0	20	0	U	4 - 176
1	0	21	0	A	4 - 176
2	0	21	0	V	4 - 176
1	0	22	0	A	4 - 176
2	0	22	0	W	4 - 176
1	0	23	0	A	4 - 176
2	0	23	0	X	4 - 176
1	0	24	0	B	4 - 176
2	0	24	0	C	4 - 176
1	0	25	0	B	4 - 176
2	0	25	0	D	4 - 176
1	0	26	0	B	4 - 176
2	0	26	0	E	4 - 176
1	0	27	0	B	4 - 176
2	0	27	0	F	4 - 176
1	0	28	0	B	4 - 176
2	0	28	0	G	4 - 176
1	0	29	0	B	4 - 176
2	0	29	0	H	4 - 176
1	0	30	0	B	4 - 176
2	0	30	0	I	4 - 176
1	0	31	0	B	4 - 176
2	0	31	0	J	4 - 176
1	0	32	0	B	4 - 176
2	0	32	0	K	4 - 176
1	0	33	0	B	4 - 176
2	0	33	0	L	4 - 176
1	0	34	0	B	4 - 176
2	0	34	0	M	4 - 176
1	0	35	0	B	4 - 176
2	0	35	0	N	4 - 176
1	0	36	0	B	4 - 176
2	0	36	0	O	4 - 176
1	0	37	0	B	4 - 176
2	0	37	0	P	4 - 176
1	0	38	0	B	4 - 176
2	0	38	0	Q	4 - 176
1	0	39	0	B	4 - 176
2	0	39	0	R	4 - 176
1	0	40	0	B	4 - 176
2	0	40	0	S	4 - 176
1	0	41	0	B	4 - 176
2	0	41	0	T	4 - 176
1	0	42	0	B	4 - 176
2	0	42	0	U	4 - 176
1	0	43	0	B	4 - 176
2	0	43	0	V	4 - 176
1	0	44	0	B	4 - 176
2	0	44	0	W	4 - 176
1	0	45	0	B	4 - 176
2	0	45	0	X	4 - 176
1	0	46	0	C	4 - 176
2	0	46	0	D	4 - 176
1	0	47	0	C	4 - 176
2	0	47	0	E	4 - 176
1	0	48	0	C	4 - 176
2	0	48	0	F	4 - 176
1	0	49	0	C	4 - 176
2	0	49	0	G	4 - 176
1	0	50	0	C	4 - 176
2	0	50	0	H	4 - 176
1	0	51	0	C	4 - 176
2	0	51	0	I	4 - 176
1	0	52	0	C	4 - 176
2	0	52	0	J	4 - 176
1	0	53	0	C	4 - 176
2	0	53	0	K	4 - 176
1	0	54	0	C	4 - 176
2	0	54	0	L	4 - 176
1	0	55	0	C	4 - 176
2	0	55	0	M	4 - 176
1	0	56	0	C	4 - 176
2	0	56	0	N	4 - 176
1	0	57	0	C	4 - 176
2	0	57	0	O	4 - 176
1	0	58	0	C	4 - 176
2	0	58	0	P	4 - 176
1	0	59	0	C	4 - 176
2	0	59	0	Q	4 - 176
1	0	60	0	C	4 - 176
2	0	60	0	R	4 - 176
1	0	61	0	C	4 - 176
2	0	61	0	S	4 - 176
1	0	62	0	C	4 - 176
2	0	62	0	T	4 - 176
1	0	63	0	C	4 - 176
2	0	63	0	U	4 - 176
1	0	64	0	C	4 - 176
2	0	64	0	V	4 - 176
1	0	65	0	C	4 - 176
2	0	65	0	W	4 - 176
1	0	66	0	C	4 - 176
2	0	66	0	X	4 - 176
1	0	67	0	D	4 - 176
2	0	67	0	E	4 - 176
1	0	68	0	D	4 - 176
2	0	68	0	F	4 - 176
1	0	69	0	D	4 - 176
2	0	69	0	G	4 - 176
1	0	70	0	D	4 - 176
2	0	70	0	H	4 - 176
1	0	71	0	D	4 - 176
2	0	71	0	I	4 - 176
1	0	72	0	D	4 - 176
2	0	72	0	J	4 - 176
1	0	73	0	D	4 - 176
2	0	73	0	K	4 - 176
1	0	74	0	D	4 - 176
2	0	74	0	L	4 - 176
1	0	75	0	D	4 - 176
2	0	75	0	M	4 - 176
1	0	76	0	D	4 - 176
2	0	76	0	N	4 - 176
1	0	77	0	D	4 - 176
2	0	77	0	O	4 - 176
1	0	78	0	D	4 - 176
2	0	78	0	P	4 - 176
1	0	79	0	D	4 - 176
2	0	79	0	Q	4 - 176
1	0	80	0	D	4 - 176
2	0	80	0	R	4 - 176
1	0	81	0	D	4 - 176
2	0	81	0	S	4 - 176
1	0	82	0	D	4 - 176
2	0	82	0	T	4 - 176
1	0	83	0	D	4 - 176
2	0	83	0	U	4 - 176
1	0	84	0	D	4 - 176
2	0	84	0	V	4 - 176
1	0	85	0	D	4 - 176
2	0	85	0	W	4 - 176
1	0	86	0	D	4 - 176
2	0	86	0	X	4 - 176
1	0	87	0	E	4 - 176
2	0	87	0	F	4 - 176
1	0	88	0	E	4 - 176
2	0	88	0	G	4 - 176
1	0	89	0	E	4 - 176
2	0	89	0	H	4 - 176
1	0	90	0	E	4 - 176
2	0	90	0	I	4 - 176
1	0	91	0	E	4 - 176
2	0	91	0	J	4 - 176
1	0	92	0	E	4 - 176
2	0	92	0	K	4 - 176
1	0	93	0	E	4 - 176
2	0	93	0	L	4 - 176
1	0	94	0	E	4 - 176
2	0	94	0	M	4 - 176
1	0	95	0	E	4 - 176
2	0	95	0	N	4 - 176
1	0	96	0	E	4 - 176
2	0	96	0	O	4 - 176
1	0	97	0	E	4 - 176
2	0	97	0	P	4 - 176
1	0	98	0	E	4 - 176
2	0	98	0	Q	4 - 176
1	0	99	0	E	4 - 176
2	0	99	0	R	4 - 176
1	0	100	0	E	4 - 176
2	0	100	0	S	4 - 176
1	0	101	0	E	4 - 176
2	0	101	0	T	4 - 176
1	0	102	0	E	4 - 176
2	0	102	0	U	4 - 176
1	0	103	0	E	4 - 176
2	0	103	0	V	4 - 176
1	0	104	0	E	4 - 176
2	0	104	0	W	4 - 176
1	0	105	0	E	4 - 176
2	0	105	0	X	4 - 176
1	0	106	0	F	4 - 176
2	0	106	0	G	4 - 176
1	0	107	0	F	4 - 176
2	0	107	0	H	4 - 176
1	0	108	0	F	4 - 176
2	0	108	0	I	4 - 176
1	0	109	0	F	4 - 176
2	0	109	0	J	4 - 176
1	0	110	0	F	4 - 176
2	0	110	0	K	4 - 176
1	0	111	0	F	4 - 176
2	0	111	0	L	4 - 176
1	0	112	0	F	4 - 176
2	0	112	0	M	4 - 176
1	0	113	0	F	4 - 176
2	0	113	0	N	4 - 176
1	0	114	0	F	4 - 176
2	0	114	0	O	4 - 176
1	0	115	0	F	4 - 176
2	0	115	0	P	4 - 176
1	0	116	0	F	4 - 176
2	0	116	0	Q	4 - 176
1	0	117	0	F	4 - 176
2	0	117	0	R	4 - 176
1	0	118	0	F	4 - 176
2	0	118	0	S	4 - 176
1	0	119	0	F	4 - 176
2	0	119	0	T	4 - 176
1	0	120	0	F	4 - 176
2	0	120	0	U	4 - 176
1	0	121	0	F	4 - 176
2	0	121	0	V	4 - 176
1	0	122	0	F	4 - 176
2	0	122	0	W	4 - 176
1	0	123	0	F	4 - 176
2	0	123	0	X	4 - 176
1	0	124	0	G	4 - 176
2	0	124	0	H	4 - 176
1	0	125	0	G	4 - 176
2	0	125	0	I	4 - 176
1	0	126	0	G	4 - 176
2	0	126	0	J	4 - 176
1	0	127	0	G	4 - 176
2	0	127	0	K	4 - 176
1	0	128	0	G	4 - 176
2	0	128	0	L	4 - 176
1	0	129	0	G	4 - 176
2	0	129	0	M	4 - 176
1	0	130	0	G	4 - 176
2	0	130	0	N	4 - 176
1	0	131	0	G	4 - 176
2	0	131	0	O	4 - 176
1	0	132	0	G	4 - 176
2	0	132	0	P	4 - 176
1	0	133	0	G	4 - 176
2	0	133	0	Q	4 - 176
1	0	134	0	G	4 - 176
2	0	134	0	R	4 - 176
1	0	135	0	G	4 - 176
2	0	135	0	S	4 - 176
1	0	136	0	G	4 - 176
2	0	136	0	T	4 - 176
1	0	137	0	G	4 - 176
2	0	137	0	U	4 - 176
1	0	138	0	G	4 - 176
2	0	138	0	V	4 - 176
1	0	139	0	G	4 - 176
2	0	139	0	W	4 - 176
1	0	140	0	G	4 - 176
2	0	140	0	X	4 - 176
1	0	141	0	H	4 - 176
2	0	141	0	I	4 - 176
1	0	142	0	H	4 - 176
2	0	142	0	J	4 - 176
1	0	143	0	H	4 - 176
2	0	143	0	K	4 - 176
1	0	144	0	H	4 - 176
2	0	144	0	L	4 - 176
1	0	145	0	H	4 - 176
2	0	145	0	M	4 - 176
1	0	146	0	H	4 - 176
2	0	146	0	N	4 - 176
1	0	147	0	H	4 - 176
2	0	147	0	O	4 - 176
1	0	148	0	H	4 - 176
2	0	148	0	P	4 - 176
1	0	149	0	H	4 - 176
2	0	149	0	Q	4 - 176
1	0	150	0	H	4 - 176
2	0	150	0	R	4 - 176
1	0	151	0	H	4 - 176
2	0	151	0	S	4 - 176
1	0	152	0	H	4 - 176
2	0	152	0	T	4 - 176
1	0	153	0	H	4 - 176
2	0	153	0	U	4 - 176
1	0	154	0	H	4 - 176
2	0	154	0	V	4 - 176
1	0	155	0	H	4 - 176
2	0	155	0	W	4 - 176
1	0	156	0	H	4 - 176
2	0	156	0	X	4 - 176
1	0	157	0	I	4 - 176
2	0	157	0	J	4 - 176
1	0	158	0	I	4 - 176
2	0	158	0	K	4 - 176
1	0	159	0	I	4 - 176
2	0	159	0	L	4 - 176
1	0	160	0	I	4 - 176
2	0	160	0	M	4 - 176
1	0	161	0	I	4 - 176
2	0	161	0	N	4 - 176
1	0	162	0	I	4 - 176
2	0	162	0	O	4 - 176
1	0	163	0	I	4 - 176
2	0	163	0	P	4 - 176
1	0	164	0	I	4 - 176
2	0	164	0	Q	4 - 176
1	0	165	0	I	4 - 176
2	0	165	0	R	4 - 176
1	0	166	0	I	4 - 176
2	0	166	0	S	4 - 176
1	0	167	0	I	4 - 176
2	0	167	0	T	4 - 176
1	0	168	0	I	4 - 176
2	0	168	0	U	4 - 176
1	0	169	0	I	4 - 176
2	0	169	0	V	4 - 176
1	0	170	0	I	4 - 176
2	0	170	0	W	4 - 176
1	0	171	0	I	4 - 176
2	0	171	0	X	4 - 176
1	0	172	0	J	4 - 176
2	0	172	0	K	4 - 176
1	0	173	0	J	4 - 176
2	0	173	0	L	4 - 176
1	0	174	0	J	4 - 176
2	0	174	0	M	4 - 176
1	0	175	0	J	4 - 176
2	0	175	0	N	4 - 176
1	0	176	0	J	4 - 176
2	0	176	0	O	4 - 176
1	0	177	0	J	4 - 176
2	0	177	0	P	4 - 176
1	0	178	0	J	4 - 176
2	0	178	0	Q	4 - 176
1	0	179	0	J	4 - 176
2	0	179	0	R	4 - 176
1	0	180	0	J	4 - 176
2	0	180	0	S	4 - 176
1	0	181	0	J	4 - 176
2	0	181	0	T	4 - 176
1	0	182	0	J	4 - 176
2	0	182	0	U	4 - 176
1	0	183	0	J	4 - 176
2	0	183	0	V	4 - 176
1	0	184	0	J	4 - 176
2	0	184	0	W	4 - 176
1	0	185	0	J	4 - 176
2	0	185	0	X	4 - 176
1	0	186	0	K	4 - 176
2	0	186	0	L	4 - 176
1	0	187	0	K	4 - 176
2	0	187	0	M	4 - 176
1	0	188	0	K	4 - 176
2	0	188	0	N	4 - 176
1	0	189	0	K	4 - 176
2	0	189	0	O	4 - 176
1	0	190	0	K	4 - 176
2	0	190	0	P	4 - 176
1	0	191	0	K	4 - 176
2	0	191	0	Q	4 - 176
1	0	192	0	K	4 - 176
2	0	192	0	R	4 - 176
1	0	193	0	K	4 - 176
2	0	193	0	S	4 - 176
1	0	194	0	K	4 - 176
2	0	194	0	T	4 - 176
1	0	195	0	K	4 - 176
2	0	195	0	U	4 - 176
1	0	196	0	K	4 - 176
2	0	196	0	V	4 - 176
1	0	197	0	K	4 - 176
2	0	197	0	W	4 - 176
1	0	198	0	K	4 - 176
2	0	198	0	X	4 - 176
1	0	199	0	L	4 - 176
2	0	199	0	M	4 - 176
1	0	200	0	L	4 - 176
2	0	200	0	N	4 - 176
1	0	201	0	L	4 - 176
2	0	201	0	O	4 - 176
1	0	202	0	L	4 - 176
2	0	202	0	P	4 - 176
1	0	203	0	L	4 - 176
2	0	203	0	Q	4 - 176
1	0	204	0	L	4 - 176
2	0	204	0	R	4 - 176
1	0	205	0	L	4 - 176
2	0	205	0	S	4 - 176
1	0	206	0	L	4 - 176
2	0	206	0	T	4 - 176
1	0	207	0	L	4 - 176
2	0	207	0	U	4 - 176
1	0	208	0	L	4 - 176
2	0	208	0	V	4 - 176
1	0	209	0	L	4 - 176
2	0	209	0	W	4 - 176
1	0	210	0	L	4 - 176
2	0	210	0	X	4 - 176
1	0	211	0	M	4 - 176
2	0	211	0	N	4 - 176
1	0	212	0	M	4 - 176
2	0	212	0	O	4 - 176
1	0	213	0	M	4 - 176
2	0	213	0	P	4 - 176
1	0	214	0	M	4 - 176
2	0	214	0	Q	4 - 176
1	0	215	0	M	4 - 176
2	0	215	0	R	4 - 176
1	0	216	0	M	4 - 176
2	0	216	0	S	4 - 176
1	0	217	0	M	4 - 176
2	0	217	0	T	4 - 176
1	0	218	0	M	4 - 176
2	0	218	0	U	4 - 176
1	0	219	0	M	4 - 176
2	0	219	0	V	4 - 176
1	0	220	0	M	4 - 176
2	0	220	0	W	4 - 176
1	0	221	0	M	4 - 176
2	0	221	0	X	4 - 176
1	0	222	0	N	4 - 176
2	0	222	0	O	4 - 176
1	0	223	0	N	4 - 176
2	0	223	0	P	4 - 176
1	0	224	0	N	4 - 176
2	0	224	0	Q	4 - 176
1	0	225	0	N	4 - 176
2	0	225	0	R	4 - 176
1	0	226	0	N	4 - 176
2	0	226	0	S	4 - 176
1	0	227	0	N	4 - 176
2	0	227	0	T	4 - 176
1	0	228	0	N	4 - 176
2	0	228	0	U	4 - 176
1	0	229	0	N	4 - 176
2	0	229	0	V	4 - 176
1	0	230	0	N	4 - 176
2	0	230	0	W	4 - 176
1	0	231	0	N	4 - 176
2	0	231	0	X	4 - 176
1	0	232	0	O	4 - 176
2	0	232	0	P	4 - 176
1	0	233	0	O	4 - 176
2	0	233	0	Q	4 - 176
1	0	234	0	O	4 - 176
2	0	234	0	R	4 - 176
1	0	235	0	O	4 - 176
2	0	235	0	S	4 - 176
1	0	236	0	O	4 - 176
2	0	236	0	T	4 - 176
1	0	237	0	O	4 - 176
2	0	237	0	U	4 - 176
1	0	238	0	O	4 - 176
2	0	238	0	V	4 - 176
1	0	239	0	O	4 - 176
2	0	239	0	W	4 - 176
1	0	240	0	O	4 - 176
2	0	240	0	X	4 - 176
1	0	241	0	P	4 - 176
2	0	241	0	Q	4 - 176
1	0	242	0	P	4 - 176
2	0	242	0	R	4 - 176
1	0	243	0	P	4 - 176
2	0	243	0	S	4 - 176
1	0	244	0	P	4 - 176
2	0	244	0	T	4 - 176
1	0	245	0	P	4 - 176
2	0	245	0	U	4 - 176
1	0	246	0	P	4 - 176
2	0	246	0	V	4 - 176
1	0	247	0	P	4 - 176
2	0	247	0	W	4 - 176
1	0	248	0	P	4 - 176
2	0	248	0	X	4 - 176
1	0	249	0	Q	4 - 176
2	0	249	0	R	4 - 176
1	0	250	0	Q	4 - 176
2	0	250	0	S	4 - 176
1	0	251	0	Q	4 - 176
2	0	251	0	T	4 - 176
1	0	252	0	Q	4 - 176
2	0	252	0	U	4 - 176
1	0	253	0	Q	4 - 176
2	0	253	0	V	4 - 176
1	0	254	0	Q	4 - 176
2	0	254	0	W	4 - 176
1	0	255	0	Q	4 - 176
2	0	255	0	X	4 - 176
1	0	256	0	R	4 - 176
2	0	256	0	S	4 - 176
1	0	257	0	R	4 - 176
2	0	257	0	T	4 - 176
1	0	258	0	R	4 - 176
2	0	258	0	U	4 - 176
1	0	259	0	R	4 - 176
2	0	259	0	V	4 - 176
1	0	260	0	R	4 - 176
2	0	260	0	W	4 - 176
1	0	261	0	R	4 - 176
2	0	261	0	X	4 - 176
1	0	262	0	S	4 - 176
2	0	262	0	T	4 - 176
1	0	263	0	S	4 - 176
2	0	263	0	U	4 - 176
1	0	264	0	S	4 - 176
2	0	264	0	V	4 - 176
1	0	265	0	S	4 - 176
2	0	265	0	W	4 - 176
1	0	266	0	S	4 - 176
2	0	266	0	X	4 - 176
1	0	267	0	T	4 - 176
2	0	267	0	U	4 - 176
1	0	268	0	T	4 - 176
2	0	268	0	V	4 - 176
1	0	269	0	T	4 - 176
2	0	269	0	W	4 - 176
1	0	270	0	T	4 - 176
2	0	270	0	X	4 - 176
1	0	271	0	U	4 - 176
2	0	271	0	V	4 - 176
1	0	272	0	U	4 - 176
2	0	272	0	W	4 - 176
1	0	273	0	U	4 - 176
2	0	273	0	X	4 - 176
1	0	274	0	V	4 - 176
2	0	274	0	W	4 - 176
1	0	275	0	V	4 - 176
2	0	275	0	X	4 - 176
1	0	276	0	W	4 - 176
2	0	276	0	X	4 - 176

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
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276

Components

#1: Protein

A B C D E F G H I J K L M N O P Q R S ...
Ferritin heavy chain, N-terminally processed

Details:

Mass: 20218.570 Da / Num. of mol.: 24
Source method: isolated from a genetically manipulated source
Details: Bacterial expression / Source: (gene. exp.) Homo sapiens (human) / Gene: FTH1, FTH, FTHL6, OK/SW-cl.84, PIG15 / Production host: Escherichia coli (E. coli) / References: UniProt: P02794

#2: Chemical

A-500 B-500 C-500 D-500 E-500 F-500 G-500 H-500 I-500 J-500 K-500 L-500 M-500 N-500 O-500 P-500 Q-500 R-500 S-500 T-500 ...
ChemComp-NA / SODIUM ION

Details:

Mass: 22.990 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Na

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 3384 / Source method: isolated from a natural source / Formula: H₂O

• 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: human Apoferritin / Type: COMPLEX / Details: Heavy chain / Entity ID: #1 / Source: RECOMBINANT
• Molecular weight: Value: 0.5 MDa / Experimental value: NO
• Source (natural): Organism: Homo sapiens (human)
• Source (recombinant): Organism: Escherichia coli (E. coli) / Strain: D3A
• Buffer solution: pH: 7.5 / Details: 50 mM Tris-HCl, pH 7.5, 100 mM NaCl, 1 mM TCEP
• Specimen: Conc.: 0.01 mg/ml / Embedding applied: NO / Shadowing applied: NO / Staining applied: NO / Vitrification applied: YES; Details: The apoferritin sample was applied to in-house graphene-coated Quantifoil r2/2 EM grid
• Specimen support: Grid material: COPPER / Grid mesh size: 300 divisions/in. / Grid type: Quantifoil R2/2
• Vitrification: Instrument: FEI VITROBOT MARK IV / Cryogen name: ETHANE / Humidity: 100 % / Chamber temperature: 277 K / Details: blot time of 2.5 seconds

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 FIELD / Nominal magnification: 130000 X / Nominal defocus max: 2000 nm / Nominal defocus min: 500 nm / Cs: 2.7 mm / C2 aperture diameter: 50 µm / Alignment procedure: COMA FREE
• Specimen holder: Cryogen: NITROGEN / Specimen holder model: FEI TITAN KRIOS AUTOGRID HOLDER
• Image recording: Average exposure time: 2.5 sec. / Electron dose: 34 e/Ų / Film or detector model: GATAN K3 BIOQUANTUM (6k x 4k) / Num. of grids imaged: 1 / Num. of real images: 2295
• EM imaging optics: Energyfilter name: GIF Quantum LS / Energyfilter slit width: 20 eV
• Image scans: Sampling size: 5 µm / Width: 5760 / Height: 4092

Processing

• Software: Name: REFMAC / Version: 5.8.0267 / Classification: refinement

EM software

ID	Name	Version	Category
4	CTFFIND		CTF correction
7	UCSF Chimera		model fitting
9	RELION	3.1	initial Euler assignment
10	RELION	3.1	final Euler assignment
11	RELION	3.1	classification
12	RELION	3.1	3D reconstruction
13	REFMAC		model refinement

• CTF correction: Details: Done in Relion / Type: PHASE FLIPPING AND AMPLITUDE CORRECTION
• Symmetry: Point symmetry: O (octahedral)
• 3D reconstruction: Resolution: 1.58 Å / Resolution method: FSC 0.143 CUT-OFF / Num. of particles: 250000 / Algorithm: BACK PROJECTION / Num. of class averages: 1 / Symmetry type: POINT
• Atomic model building: Protocol: FLEXIBLE FIT / Space: RECIPROCAL / Target criteria: Correlation coefficient

Atomic model building

PDB-ID: 6Z6U

6z6u

Refinement

Resolution: 1.6→132.51 Å / Cor.coef. F_o:F_c: 0.853 / SU B: 2.047 / SU ML: 0.061 / ESU R: 0.075
Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES

	Rfactor	Num. reflection	% reflection
Rwork	0.24461	-	-
obs	0.24461	1189862	100 %

• Solvent computation: Solvent model: PARAMETERS FOR MASK CACLULATION

Displacement parameters

B_iso mean: 22.382 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0 Å2	0 Å2	-0 Å2
2-	-	0 Å2	0 Å2
3-	-	-	-0 Å2

• Refinement step: Cycle: 1 / Total: 38520

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
ELECTRON MICROSCOPY	r_bond_refined_d	0.02	0.012	35976
ELECTRON MICROSCOPY	r_bond_other_d
ELECTRON MICROSCOPY	r_angle_refined_deg	2.481	1.633	48648
ELECTRON MICROSCOPY	r_angle_other_deg
ELECTRON MICROSCOPY	r_dihedral_angle_1_deg	4.689	5	4464
ELECTRON MICROSCOPY	r_dihedral_angle_2_deg	37.186	23.83	2256
ELECTRON MICROSCOPY	r_dihedral_angle_3_deg	11.147	15	6744
ELECTRON MICROSCOPY	r_dihedral_angle_4_deg	20.567	15	192
ELECTRON MICROSCOPY	r_chiral_restr	0.193	0.2	4416
ELECTRON MICROSCOPY	r_gen_planes_refined	0.014	0.02	27936
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	2.696	1.559	16992
ELECTRON MICROSCOPY	r_mcbond_other
ELECTRON MICROSCOPY	r_mcangle_it	4.306	2.331	21312
ELECTRON MICROSCOPY	r_mcangle_other
ELECTRON MICROSCOPY	r_scbond_it	6.979	2.425	18984
ELECTRON MICROSCOPY	r_scbond_other
ELECTRON MICROSCOPY	r_scangle_it
ELECTRON MICROSCOPY	r_scangle_other
ELECTRON MICROSCOPY	r_long_range_B_refined	13.209	36.108	185873
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 / Rms dev position: 0.03 Å / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number
1	1	A	12674
1	2	B	12674
2	1	A	12674
2	2	C	12674
3	1	A	12674
3	2	D	12674
4	1	A	12674
4	2	E	12674
5	1	A	12670
5	2	F	12670
6	1	A	12672
6	2	G	12672
7	1	A	12672
7	2	H	12672
8	1	A	12644
8	2	I	12644
9	1	A	12644
9	2	J	12644
10	1	A	12644
10	2	K	12644
11	1	A	12644
11	2	L	12644
12	1	A	12644
12	2	M	12644
13	1	A	12644
13	2	N	12644
14	1	A	12644
14	2	O	12644
15	1	A	12644
15	2	P	12644
16	1	A	12672
16	2	Q	12672
17	1	A	12672
17	2	R	12672
18	1	A	12672
18	2	S	12672
19	1	A	12672
19	2	T	12672
20	1	A	12644
20	2	U	12644
21	1	A	12644
21	2	V	12644
22	1	A	12644
22	2	W	12644
23	1	A	12644
23	2	X	12644
24	1	B	12674
24	2	C	12674
25	1	B	12674
25	2	D	12674
26	1	B	12674
26	2	E	12674
27	1	B	12670
27	2	F	12670
28	1	B	12672
28	2	G	12672
29	1	B	12672
29	2	H	12672
30	1	B	12644
30	2	I	12644
31	1	B	12644
31	2	J	12644
32	1	B	12644
32	2	K	12644
33	1	B	12644
33	2	L	12644
34	1	B	12644
34	2	M	12644
35	1	B	12644
35	2	N	12644
36	1	B	12644
36	2	O	12644
37	1	B	12644
37	2	P	12644
38	1	B	12672
38	2	Q	12672
39	1	B	12672
39	2	R	12672
40	1	B	12672
40	2	S	12672
41	1	B	12672
41	2	T	12672
42	1	B	12644
42	2	U	12644
43	1	B	12644
43	2	V	12644
44	1	B	12644
44	2	W	12644
45	1	B	12644
45	2	X	12644
46	1	C	12674
46	2	D	12674
47	1	C	12674
47	2	E	12674
48	1	C	12670
48	2	F	12670
49	1	C	12672
49	2	G	12672
50	1	C	12672
50	2	H	12672
51	1	C	12646
51	2	I	12646
52	1	C	12644
52	2	J	12644
53	1	C	12646
53	2	K	12646
54	1	C	12644
54	2	L	12644
55	1	C	12644
55	2	M	12644
56	1	C	12644
56	2	N	12644
57	1	C	12644
57	2	O	12644
58	1	C	12644
58	2	P	12644
59	1	C	12672
59	2	Q	12672
60	1	C	12672
60	2	R	12672
61	1	C	12672
61	2	S	12672
62	1	C	12672
62	2	T	12672
63	1	C	12644
63	2	U	12644
64	1	C	12644
64	2	V	12644
65	1	C	12644
65	2	W	12644
66	1	C	12644
66	2	X	12644
67	1	D	12674
67	2	E	12674
68	1	D	12670
68	2	F	12670
69	1	D	12672
69	2	G	12672
70	1	D	12672
70	2	H	12672
71	1	D	12644
71	2	I	12644
72	1	D	12644
72	2	J	12644
73	1	D	12644
73	2	K	12644
74	1	D	12644
74	2	L	12644
75	1	D	12644
75	2	M	12644
76	1	D	12644
76	2	N	12644
77	1	D	12644
77	2	O	12644
78	1	D	12644
78	2	P	12644
79	1	D	12672
79	2	Q	12672
80	1	D	12672
80	2	R	12672
81	1	D	12672
81	2	S	12672
82	1	D	12672
82	2	T	12672
83	1	D	12644
83	2	U	12644
84	1	D	12644
84	2	V	12644
85	1	D	12644
85	2	W	12644
86	1	D	12644
86	2	X	12644
87	1	E	12670
87	2	F	12670
88	1	E	12672
88	2	G	12672
89	1	E	12672
89	2	H	12672
90	1	E	12644
90	2	I	12644
91	1	E	12644
91	2	J	12644
92	1	E	12644
92	2	K	12644
93	1	E	12644
93	2	L	12644
94	1	E	12644
94	2	M	12644
95	1	E	12644
95	2	N	12644
96	1	E	12644
96	2	O	12644
97	1	E	12644
97	2	P	12644
98	1	E	12672
98	2	Q	12672
99	1	E	12672
99	2	R	12672
100	1	E	12672
100	2	S	12672
101	1	E	12672
101	2	T	12672
102	1	E	12644
102	2	U	12644
103	1	E	12644
103	2	V	12644
104	1	E	12644
104	2	W	12644
105	1	E	12644
105	2	X	12644
106	1	F	12670
106	2	G	12670
107	1	F	12670
107	2	H	12670
108	1	F	12642
108	2	I	12642
109	1	F	12642
109	2	J	12642
110	1	F	12642
110	2	K	12642
111	1	F	12642
111	2	L	12642
112	1	F	12642
112	2	M	12642
113	1	F	12642
113	2	N	12642
114	1	F	12642
114	2	O	12642
115	1	F	12642
115	2	P	12642
116	1	F	12670
116	2	Q	12670
117	1	F	12670
117	2	R	12670
118	1	F	12670
118	2	S	12670
119	1	F	12670
119	2	T	12670
120	1	F	12642
120	2	U	12642
121	1	F	12642
121	2	V	12642
122	1	F	12642
122	2	W	12642
123	1	F	12642
123	2	X	12642
124	1	G	12672
124	2	H	12672
125	1	G	12644
125	2	I	12644
126	1	G	12644
126	2	J	12644
127	1	G	12644
127	2	K	12644
128	1	G	12644
128	2	L	12644
129	1	G	12644
129	2	M	12644
130	1	G	12644
130	2	N	12644
131	1	G	12644
131	2	O	12644
132	1	G	12644
132	2	P	12644
133	1	G	12672
133	2	Q	12672
134	1	G	12672
134	2	R	12672
135	1	G	12672
135	2	S	12672
136	1	G	12672
136	2	T	12672
137	1	G	12644
137	2	U	12644
138	1	G	12644
138	2	V	12644
139	1	G	12644
139	2	W	12644
140	1	G	12644
140	2	X	12644
141	1	H	12644
141	2	I	12644
142	1	H	12644
142	2	J	12644
143	1	H	12644
143	2	K	12644
144	1	H	12644
144	2	L	12644
145	1	H	12644
145	2	M	12644
146	1	H	12644
146	2	N	12644
147	1	H	12644
147	2	O	12644
148	1	H	12644
148	2	P	12644
149	1	H	12672
149	2	Q	12672
150	1	H	12672
150	2	R	12672
151	1	H	12672
151	2	S	12672
152	1	H	12672
152	2	T	12672
153	1	H	12644
153	2	U	12644
154	1	H	12644
154	2	V	12644
155	1	H	12644
155	2	W	12644
156	1	H	12644
156	2	X	12644
157	1	I	12644
157	2	J	12644
158	1	I	12646
158	2	K	12646
159	1	I	12644
159	2	L	12644
160	1	I	12644
160	2	M	12644
161	1	I	12644
161	2	N	12644
162	1	I	12644
162	2	O	12644
163	1	I	12644
163	2	P	12644
164	1	I	12644
164	2	Q	12644
165	1	I	12644
165	2	R	12644
166	1	I	12644
166	2	S	12644
167	1	I	12644
167	2	T	12644
168	1	I	12644
168	2	U	12644
169	1	I	12644
169	2	V	12644
170	1	I	12644
170	2	W	12644
171	1	I	12644
171	2	X	12644
172	1	J	12644
172	2	K	12644
173	1	J	12644
173	2	L	12644
174	1	J	12644
174	2	M	12644
175	1	J	12644
175	2	N	12644
176	1	J	12644
176	2	O	12644
177	1	J	12644
177	2	P	12644
178	1	J	12644
178	2	Q	12644
179	1	J	12644
179	2	R	12644
180	1	J	12644
180	2	S	12644
181	1	J	12644
181	2	T	12644
182	1	J	12644
182	2	U	12644
183	1	J	12644
183	2	V	12644
184	1	J	12644
184	2	W	12644
185	1	J	12644
185	2	X	12644
186	1	K	12644
186	2	L	12644
187	1	K	12644
187	2	M	12644
188	1	K	12644
188	2	N	12644
189	1	K	12644
189	2	O	12644
190	1	K	12644
190	2	P	12644
191	1	K	12644
191	2	Q	12644
192	1	K	12644
192	2	R	12644
193	1	K	12644
193	2	S	12644
194	1	K	12644
194	2	T	12644
195	1	K	12644
195	2	U	12644
196	1	K	12644
196	2	V	12644
197	1	K	12644
197	2	W	12644
198	1	K	12644
198	2	X	12644
199	1	L	12644
199	2	M	12644
200	1	L	12644
200	2	N	12644
201	1	L	12644
201	2	O	12644
202	1	L	12644
202	2	P	12644
203	1	L	12644
203	2	Q	12644
204	1	L	12644
204	2	R	12644
205	1	L	12644
205	2	S	12644
206	1	L	12644
206	2	T	12644
207	1	L	12644
207	2	U	12644
208	1	L	12644
208	2	V	12644
209	1	L	12644
209	2	W	12644
210	1	L	12644
210	2	X	12644
211	1	M	12644
211	2	N	12644
212	1	M	12644
212	2	O	12644
213	1	M	12644
213	2	P	12644
214	1	M	12644
214	2	Q	12644
215	1	M	12644
215	2	R	12644
216	1	M	12644
216	2	S	12644
217	1	M	12644
217	2	T	12644
218	1	M	12644
218	2	U	12644
219	1	M	12644
219	2	V	12644
220	1	M	12644
220	2	W	12644
221	1	M	12644
221	2	X	12644
222	1	N	12644
222	2	O	12644
223	1	N	12644
223	2	P	12644
224	1	N	12644
224	2	Q	12644
225	1	N	12644
225	2	R	12644
226	1	N	12644
226	2	S	12644
227	1	N	12644
227	2	T	12644
228	1	N	12644
228	2	U	12644
229	1	N	12644
229	2	V	12644
230	1	N	12644
230	2	W	12644
231	1	N	12644
231	2	X	12644
232	1	O	12644
232	2	P	12644
233	1	O	12644
233	2	Q	12644
234	1	O	12644
234	2	R	12644
235	1	O	12644
235	2	S	12644
236	1	O	12644
236	2	T	12644
237	1	O	12644
237	2	U	12644
238	1	O	12644
238	2	V	12644
239	1	O	12644
239	2	W	12644
240	1	O	12644
240	2	X	12644
241	1	P	12644
241	2	Q	12644
242	1	P	12644
242	2	R	12644
243	1	P	12644
243	2	S	12644
244	1	P	12644
244	2	T	12644
245	1	P	12644
245	2	U	12644
246	1	P	12644
246	2	V	12644
247	1	P	12644
247	2	W	12644
248	1	P	12644
248	2	X	12644
249	1	Q	12672
249	2	R	12672
250	1	Q	12672
250	2	S	12672
251	1	Q	12672
251	2	T	12672
252	1	Q	12644
252	2	U	12644
253	1	Q	12644
253	2	V	12644
254	1	Q	12644
254	2	W	12644
255	1	Q	12644
255	2	X	12644
256	1	R	12672
256	2	S	12672
257	1	R	12672
257	2	T	12672
258	1	R	12644
258	2	U	12644
259	1	R	12644
259	2	V	12644
260	1	R	12644
260	2	W	12644
261	1	R	12644
261	2	X	12644
262	1	S	12672
262	2	T	12672
263	1	S	12644
263	2	U	12644
264	1	S	12644
264	2	V	12644
265	1	S	12644
265	2	W	12644
266	1	S	12644
266	2	X	12644
267	1	T	12644
267	2	U	12644
268	1	T	12644
268	2	V	12644
269	1	T	12644
269	2	W	12644
270	1	T	12644
270	2	X	12644
271	1	U	12644
271	2	V	12644
272	1	U	12644
272	2	W	12644
273	1	U	12644
273	2	X	12644
274	1	V	12644
274	2	W	12644
275	1	V	12644
275	2	X	12644
276	1	W	12642
276	2	X	12642

LS refinement shell

Resolution: 1.6→1.642 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0	0	-
Rwork	0.687	87955	-
obs	-	-	100 %