PDB-4y4y: T=1 capsid structure of SeMV Ndel65CP fused with B-domain of S. a...

Basic information

• Entry: Database: PDB / ID: 4y4y
• Title: T=1 capsid structure of SeMV Ndel65CP fused with B-domain of S. aureus protein SpA at the N-terminus (C2 crystal form)
• Components: Immunoglobulin G-binding protein A,Coat protein
• Keywords: VIRUS / Coat protein / chimeric VLP / in vitro assembly

Function / homology

Function:

symbiont-mediated suppression of host signal transduction pathway via antagonism of host cell surface receptor / T=3 icosahedral viral capsid / IgG binding / structural molecule activity / extracellular region / metal ion binding

Domain/homology:

Plant viruses icosahedral capsid proteins 'S' region signature. / Icosahedral viral capsid protein, S domain / Viral coat protein (S domain) / Octapeptide repeat / Octapeptide repeat / Protein A, Ig-binding domain / B domain / Lysin motif / LysM domain superfamily / LysM domain / LysM domain profile. / LysM domain / Immunoglobulin/albumin-binding domain superfamily / YSIRK type signal peptide / Jelly Rolls - #20 / YSIRK Gram-positive signal peptide / LPXTG cell wall anchor motif / Gram-positive cocci surface proteins LPxTG motif profile. / LPXTG cell wall anchor domain / Viral coat protein subunit / Jelly Rolls / Sandwich / Mainly Beta

Component:

Immunoglobulin G-binding protein A / Capsid protein

• Biological species: Staphylococcus aureus (bacteria); Sesbania mosaic virus
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3 Å
• Authors: Gulati, A. / Murthy, M.R.N.

Funding support

India, 1items

Organization	Grant number	Country
DST, DBT, J.C Bose		India

• Citation: Journal: Virology / Year: 2015; Title: Structural studies on chimeric Sesbania mosaic virus coat protein: Revisiting SeMV assembly.; Authors: Gulati, A. / Murthy, A. / Abraham, A. / Mohan, K. / Natraj, U. / Savithri, H.S. / Murthy, M.R.

History

Deposition	Feb 11, 2015	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Jan 20, 2016	Provider: repository / Type: Initial release
Revision 1.1	Nov 8, 2023	Group: Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model / pdbx_struct_oper_list / struct_ncs_dom_lim Item: _citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation / _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
Revision 1.2	Oct 23, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Assembly

Deposited unit

A: Immunoglobulin G-binding protein A,Coat protein

B: Immunoglobulin G-binding protein A,Coat protein

C: Immunoglobulin G-binding protein A,Coat protein

D: Immunoglobulin G-binding protein A,Coat protein

E: Immunoglobulin G-binding protein A,Coat protein

F: Immunoglobulin G-binding protein A,Coat protein

G: Immunoglobulin G-binding protein A,Coat protein

H: Immunoglobulin G-binding protein A,Coat protein

I: Immunoglobulin G-binding protein A,Coat protein

J: Immunoglobulin G-binding protein A,Coat protein

K: Immunoglobulin G-binding protein A,Coat protein

L: Immunoglobulin G-binding protein A,Coat protein

M: Immunoglobulin G-binding protein A,Coat protein

N: Immunoglobulin G-binding protein A,Coat protein

O: Immunoglobulin G-binding protein A,Coat protein

P: Immunoglobulin G-binding protein A,Coat protein

Q: Immunoglobulin G-binding protein A,Coat protein

R: Immunoglobulin G-binding protein A,Coat protein

S: Immunoglobulin G-binding protein A,Coat protein

T: Immunoglobulin G-binding protein A,Coat protein

U: Immunoglobulin G-binding protein A,Coat protein

V: Immunoglobulin G-binding protein A,Coat protein

W: Immunoglobulin G-binding protein A,Coat protein

X: Immunoglobulin G-binding protein A,Coat protein

Y: Immunoglobulin G-binding protein A,Coat protein

Z: Immunoglobulin G-binding protein A,Coat protein

a: Immunoglobulin G-binding protein A,Coat protein

b: Immunoglobulin G-binding protein A,Coat protein

c: Immunoglobulin G-binding protein A,Coat protein

d: Immunoglobulin G-binding protein A,Coat protein

hetero molecules

Summary:

• 917 kDa, 30 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	916,873	36
Polymers	916,296	30
Non-polymers	576	6
Water	7,837	435

1

A: Immunoglobulin G-binding protein A,Coat protein

B: Immunoglobulin G-binding protein A,Coat protein

C: Immunoglobulin G-binding protein A,Coat protein

D: Immunoglobulin G-binding protein A,Coat protein

E: Immunoglobulin G-binding protein A,Coat protein

F: Immunoglobulin G-binding protein A,Coat protein

G: Immunoglobulin G-binding protein A,Coat protein

H: Immunoglobulin G-binding protein A,Coat protein

I: Immunoglobulin G-binding protein A,Coat protein

J: Immunoglobulin G-binding protein A,Coat protein

K: Immunoglobulin G-binding protein A,Coat protein

L: Immunoglobulin G-binding protein A,Coat protein

M: Immunoglobulin G-binding protein A,Coat protein

N: Immunoglobulin G-binding protein A,Coat protein

O: Immunoglobulin G-binding protein A,Coat protein

P: Immunoglobulin G-binding protein A,Coat protein

Q: Immunoglobulin G-binding protein A,Coat protein

R: Immunoglobulin G-binding protein A,Coat protein

S: Immunoglobulin G-binding protein A,Coat protein

T: Immunoglobulin G-binding protein A,Coat protein

U: Immunoglobulin G-binding protein A,Coat protein

V: Immunoglobulin G-binding protein A,Coat protein

W: Immunoglobulin G-binding protein A,Coat protein

X: Immunoglobulin G-binding protein A,Coat protein

Y: Immunoglobulin G-binding protein A,Coat protein

Z: Immunoglobulin G-binding protein A,Coat protein

a: Immunoglobulin G-binding protein A,Coat protein

b: Immunoglobulin G-binding protein A,Coat protein

c: Immunoglobulin G-binding protein A,Coat protein

d: Immunoglobulin G-binding protein A,Coat protein

hetero molecules

A: Immunoglobulin G-binding protein A,Coat protein

B: Immunoglobulin G-binding protein A,Coat protein

C: Immunoglobulin G-binding protein A,Coat protein

D: Immunoglobulin G-binding protein A,Coat protein

E: Immunoglobulin G-binding protein A,Coat protein

F: Immunoglobulin G-binding protein A,Coat protein

G: Immunoglobulin G-binding protein A,Coat protein

H: Immunoglobulin G-binding protein A,Coat protein

I: Immunoglobulin G-binding protein A,Coat protein

J: Immunoglobulin G-binding protein A,Coat protein

K: Immunoglobulin G-binding protein A,Coat protein

L: Immunoglobulin G-binding protein A,Coat protein

M: Immunoglobulin G-binding protein A,Coat protein

N: Immunoglobulin G-binding protein A,Coat protein

O: Immunoglobulin G-binding protein A,Coat protein

P: Immunoglobulin G-binding protein A,Coat protein

Q: Immunoglobulin G-binding protein A,Coat protein

R: Immunoglobulin G-binding protein A,Coat protein

S: Immunoglobulin G-binding protein A,Coat protein

T: Immunoglobulin G-binding protein A,Coat protein

U: Immunoglobulin G-binding protein A,Coat protein

V: Immunoglobulin G-binding protein A,Coat protein

W: Immunoglobulin G-binding protein A,Coat protein

X: Immunoglobulin G-binding protein A,Coat protein

Y: Immunoglobulin G-binding protein A,Coat protein

Z: Immunoglobulin G-binding protein A,Coat protein

a: Immunoglobulin G-binding protein A,Coat protein

b: Immunoglobulin G-binding protein A,Coat protein

c: Immunoglobulin G-binding protein A,Coat protein

d: Immunoglobulin G-binding protein A,Coat protein

hetero molecules

Summary:

• defined by author&software
• 1.83 MDa, 60 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	1,833,746	72
Polymers	1,832,593	60
Non-polymers	1,153	12
Water	1,081	60

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_555	-x,y,-z	1

Calculated values:

Buried area	228640 Å2
ΔGint	-1149 kcal/mol
Surface area	305620 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	288.181, 193.040, 189.192
Angle α, β, γ (deg.)	90.000, 124.370, 90.000
Int Tables number	5
Space group name H-M	C121

• Symmetry: Point symmetry: (Schoenflies symbol: I (icosahedral))

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	A
2	24	Y
1	25	A
2	25	Z
1	26	A
2	26	a
1	27	A
2	27	b
1	28	A
2	28	c
1	29	A
2	29	d
1	30	B
2	30	C
1	31	B
2	31	D
1	32	B
2	32	E
1	33	B
2	33	F
1	34	B
2	34	G
1	35	B
2	35	H
1	36	B
2	36	I
1	37	B
2	37	J
1	38	B
2	38	K
1	39	B
2	39	L
1	40	B
2	40	M
1	41	B
2	41	N
1	42	B
2	42	O
1	43	B
2	43	P
1	44	B
2	44	Q
1	45	B
2	45	R
1	46	B
2	46	S
1	47	B
2	47	T
1	48	B
2	48	U
1	49	B
2	49	V
1	50	B
2	50	W
1	51	B
2	51	X
1	52	B
2	52	Y
1	53	B
2	53	Z
1	54	B
2	54	a
1	55	B
2	55	b
1	56	B
2	56	c
1	57	B
2	57	d
1	58	C
2	58	D
1	59	C
2	59	E
1	60	C
2	60	F
1	61	C
2	61	G
1	62	C
2	62	H
1	63	C
2	63	I
1	64	C
2	64	J
1	65	C
2	65	K
1	66	C
2	66	L
1	67	C
2	67	M
1	68	C
2	68	N
1	69	C
2	69	O
1	70	C
2	70	P
1	71	C
2	71	Q
1	72	C
2	72	R
1	73	C
2	73	S
1	74	C
2	74	T
1	75	C
2	75	U
1	76	C
2	76	V
1	77	C
2	77	W
1	78	C
2	78	X
1	79	C
2	79	Y
1	80	C
2	80	Z
1	81	C
2	81	a
1	82	C
2	82	b
1	83	C
2	83	c
1	84	C
2	84	d
1	85	D
2	85	E
1	86	D
2	86	F
1	87	D
2	87	G
1	88	D
2	88	H
1	89	D
2	89	I
1	90	D
2	90	J
1	91	D
2	91	K
1	92	D
2	92	L
1	93	D
2	93	M
1	94	D
2	94	N
1	95	D
2	95	O
1	96	D
2	96	P
1	97	D
2	97	Q
1	98	D
2	98	R
1	99	D
2	99	S
1	100	D
2	100	T
1	101	D
2	101	U
1	102	D
2	102	V
1	103	D
2	103	W
1	104	D
2	104	X
1	105	D
2	105	Y
1	106	D
2	106	Z
1	107	D
2	107	a
1	108	D
2	108	b
1	109	D
2	109	c
1	110	D
2	110	d
1	111	E
2	111	F
1	112	E
2	112	G
1	113	E
2	113	H
1	114	E
2	114	I
1	115	E
2	115	J
1	116	E
2	116	K
1	117	E
2	117	L
1	118	E
2	118	M
1	119	E
2	119	N
1	120	E
2	120	O
1	121	E
2	121	P
1	122	E
2	122	Q
1	123	E
2	123	R
1	124	E
2	124	S
1	125	E
2	125	T
1	126	E
2	126	U
1	127	E
2	127	V
1	128	E
2	128	W
1	129	E
2	129	X
1	130	E
2	130	Y
1	131	E
2	131	Z
1	132	E
2	132	a
1	133	E
2	133	b
1	134	E
2	134	c
1	135	E
2	135	d
1	136	F
2	136	G
1	137	F
2	137	H
1	138	F
2	138	I
1	139	F
2	139	J
1	140	F
2	140	K
1	141	F
2	141	L
1	142	F
2	142	M
1	143	F
2	143	N
1	144	F
2	144	O
1	145	F
2	145	P
1	146	F
2	146	Q
1	147	F
2	147	R
1	148	F
2	148	S
1	149	F
2	149	T
1	150	F
2	150	U
1	151	F
2	151	V
1	152	F
2	152	W
1	153	F
2	153	X
1	154	F
2	154	Y
1	155	F
2	155	Z
1	156	F
2	156	a
1	157	F
2	157	b
1	158	F
2	158	c
1	159	F
2	159	d
1	160	G
2	160	H
1	161	G
2	161	I
1	162	G
2	162	J
1	163	G
2	163	K
1	164	G
2	164	L
1	165	G
2	165	M
1	166	G
2	166	N
1	167	G
2	167	O
1	168	G
2	168	P
1	169	G
2	169	Q
1	170	G
2	170	R
1	171	G
2	171	S
1	172	G
2	172	T
1	173	G
2	173	U
1	174	G
2	174	V
1	175	G
2	175	W
1	176	G
2	176	X
1	177	G
2	177	Y
1	178	G
2	178	Z
1	179	G
2	179	a
1	180	G
2	180	b
1	181	G
2	181	c
1	182	G
2	182	d
1	183	H
2	183	I
1	184	H
2	184	J
1	185	H
2	185	K
1	186	H
2	186	L
1	187	H
2	187	M
1	188	H
2	188	N
1	189	H
2	189	O
1	190	H
2	190	P
1	191	H
2	191	Q
1	192	H
2	192	R
1	193	H
2	193	S
1	194	H
2	194	T
1	195	H
2	195	U
1	196	H
2	196	V
1	197	H
2	197	W
1	198	H
2	198	X
1	199	H
2	199	Y
1	200	H
2	200	Z
1	201	H
2	201	a
1	202	H
2	202	b
1	203	H
2	203	c
1	204	H
2	204	d
1	205	I
2	205	J
1	206	I
2	206	K
1	207	I
2	207	L
1	208	I
2	208	M
1	209	I
2	209	N
1	210	I
2	210	O
1	211	I
2	211	P
1	212	I
2	212	Q
1	213	I
2	213	R
1	214	I
2	214	S
1	215	I
2	215	T
1	216	I
2	216	U
1	217	I
2	217	V
1	218	I
2	218	W
1	219	I
2	219	X
1	220	I
2	220	Y
1	221	I
2	221	Z
1	222	I
2	222	a
1	223	I
2	223	b
1	224	I
2	224	c
1	225	I
2	225	d
1	226	J
2	226	K
1	227	J
2	227	L
1	228	J
2	228	M
1	229	J
2	229	N
1	230	J
2	230	O
1	231	J
2	231	P
1	232	J
2	232	Q
1	233	J
2	233	R
1	234	J
2	234	S
1	235	J
2	235	T
1	236	J
2	236	U
1	237	J
2	237	V
1	238	J
2	238	W
1	239	J
2	239	X
1	240	J
2	240	Y
1	241	J
2	241	Z
1	242	J
2	242	a
1	243	J
2	243	b
1	244	J
2	244	c
1	245	J
2	245	d
1	246	K
2	246	L
1	247	K
2	247	M
1	248	K
2	248	N
1	249	K
2	249	O
1	250	K
2	250	P
1	251	K
2	251	Q
1	252	K
2	252	R
1	253	K
2	253	S
1	254	K
2	254	T
1	255	K
2	255	U
1	256	K
2	256	V
1	257	K
2	257	W
1	258	K
2	258	X
1	259	K
2	259	Y
1	260	K
2	260	Z
1	261	K
2	261	a
1	262	K
2	262	b
1	263	K
2	263	c
1	264	K
2	264	d
1	265	L
2	265	M
1	266	L
2	266	N
1	267	L
2	267	O
1	268	L
2	268	P
1	269	L
2	269	Q
1	270	L
2	270	R
1	271	L
2	271	S
1	272	L
2	272	T
1	273	L
2	273	U
1	274	L
2	274	V
1	275	L
2	275	W
1	276	L
2	276	X
1	277	L
2	277	Y
1	278	L
2	278	Z
1	279	L
2	279	a
1	280	L
2	280	b
1	281	L
2	281	c
1	282	L
2	282	d
1	283	M
2	283	N
1	284	M
2	284	O
1	285	M
2	285	P
1	286	M
2	286	Q
1	287	M
2	287	R
1	288	M
2	288	S
1	289	M
2	289	T
1	290	M
2	290	U
1	291	M
2	291	V
1	292	M
2	292	W
1	293	M
2	293	X
1	294	M
2	294	Y
1	295	M
2	295	Z
1	296	M
2	296	a
1	297	M
2	297	b
1	298	M
2	298	c
1	299	M
2	299	d
1	300	N
2	300	O
1	301	N
2	301	P
1	302	N
2	302	Q
1	303	N
2	303	R
1	304	N
2	304	S
1	305	N
2	305	T
1	306	N
2	306	U
1	307	N
2	307	V
1	308	N
2	308	W
1	309	N
2	309	X
1	310	N
2	310	Y
1	311	N
2	311	Z
1	312	N
2	312	a
1	313	N
2	313	b
1	314	N
2	314	c
1	315	N
2	315	d
1	316	O
2	316	P
1	317	O
2	317	Q
1	318	O
2	318	R
1	319	O
2	319	S
1	320	O
2	320	T
1	321	O
2	321	U
1	322	O
2	322	V
1	323	O
2	323	W
1	324	O
2	324	X
1	325	O
2	325	Y
1	326	O
2	326	Z
1	327	O
2	327	a
1	328	O
2	328	b
1	329	O
2	329	c
1	330	O
2	330	d
1	331	P
2	331	Q
1	332	P
2	332	R
1	333	P
2	333	S
1	334	P
2	334	T
1	335	P
2	335	U
1	336	P
2	336	V
1	337	P
2	337	W
1	338	P
2	338	X
1	339	P
2	339	Y
1	340	P
2	340	Z
1	341	P
2	341	a
1	342	P
2	342	b
1	343	P
2	343	c
1	344	P
2	344	d
1	345	Q
2	345	R
1	346	Q
2	346	S
1	347	Q
2	347	T
1	348	Q
2	348	U
1	349	Q
2	349	V
1	350	Q
2	350	W
1	351	Q
2	351	X
1	352	Q
2	352	Y
1	353	Q
2	353	Z
1	354	Q
2	354	a
1	355	Q
2	355	b
1	356	Q
2	356	c
1	357	Q
2	357	d
1	358	R
2	358	S
1	359	R
2	359	T
1	360	R
2	360	U
1	361	R
2	361	V
1	362	R
2	362	W
1	363	R
2	363	X
1	364	R
2	364	Y
1	365	R
2	365	Z
1	366	R
2	366	a
1	367	R
2	367	b
1	368	R
2	368	c
1	369	R
2	369	d
1	370	S
2	370	T
1	371	S
2	371	U
1	372	S
2	372	V
1	373	S
2	373	W
1	374	S
2	374	X
1	375	S
2	375	Y
1	376	S
2	376	Z
1	377	S
2	377	a
1	378	S
2	378	b
1	379	S
2	379	c
1	380	S
2	380	d
1	381	T
2	381	U
1	382	T
2	382	V
1	383	T
2	383	W
1	384	T
2	384	X
1	385	T
2	385	Y
1	386	T
2	386	Z
1	387	T
2	387	a
1	388	T
2	388	b
1	389	T
2	389	c
1	390	T
2	390	d
1	391	U
2	391	V
1	392	U
2	392	W
1	393	U
2	393	X
1	394	U
2	394	Y
1	395	U
2	395	Z
1	396	U
2	396	a
1	397	U
2	397	b
1	398	U
2	398	c
1	399	U
2	399	d
1	400	V
2	400	W
1	401	V
2	401	X
1	402	V
2	402	Y
1	403	V
2	403	Z
1	404	V
2	404	a
1	405	V
2	405	b
1	406	V
2	406	c
1	407	V
2	407	d
1	408	W
2	408	X
1	409	W
2	409	Y
1	410	W
2	410	Z
1	411	W
2	411	a
1	412	W
2	412	b
1	413	W
2	413	c
1	414	W
2	414	d
1	415	X
2	415	Y
1	416	X
2	416	Z
1	417	X
2	417	a
1	418	X
2	418	b
1	419	X
2	419	c
1	420	X
2	420	d
1	421	Y
2	421	Z
1	422	Y
2	422	a
1	423	Y
2	423	b
1	424	Y
2	424	c
1	425	Y
2	425	d
1	426	Z
2	426	a
1	427	Z
2	427	b
1	428	Z
2	428	c
1	429	Z
2	429	d
1	430	a
2	430	b
1	431	a
2	431	c
1	432	a
2	432	d
1	433	b
2	433	c
1	434	b
2	434	d
1	435	c
2	435	d

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: GLY / Beg label comp-ID: GLY / End auth comp-ID: ALA / End label comp-ID: ALA / Refine code: _ / Auth seq-ID: 73 - 263 / Label seq-ID: 87 - 277

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	A	A
2	16	Q	Q
1	17	A	A
2	17	R	R
1	18	A	A
2	18	S	S
1	19	A	A
2	19	T	T
1	20	A	A
2	20	U	U
1	21	A	A
2	21	V	V
1	22	A	A
2	22	W	W
1	23	A	A
2	23	X	X
1	24	A	A
2	24	Y	Y
1	25	A	A
2	25	Z	Z
1	26	A	A
2	26	a	AA
1	27	A	A
2	27	b	BA
1	28	A	A
2	28	c	CA
1	29	A	A
2	29	d	DA
1	30	B	B
2	30	C	C
1	31	B	B
2	31	D	D
1	32	B	B
2	32	E	E
1	33	B	B
2	33	F	F
1	34	B	B
2	34	G	G
1	35	B	B
2	35	H	H
1	36	B	B
2	36	I	I
1	37	B	B
2	37	J	J
1	38	B	B
2	38	K	K
1	39	B	B
2	39	L	L
1	40	B	B
2	40	M	M
1	41	B	B
2	41	N	N
1	42	B	B
2	42	O	O
1	43	B	B
2	43	P	P
1	44	B	B
2	44	Q	Q
1	45	B	B
2	45	R	R
1	46	B	B
2	46	S	S
1	47	B	B
2	47	T	T
1	48	B	B
2	48	U	U
1	49	B	B
2	49	V	V
1	50	B	B
2	50	W	W
1	51	B	B
2	51	X	X
1	52	B	B
2	52	Y	Y
1	53	B	B
2	53	Z	Z
1	54	B	B
2	54	a	AA
1	55	B	B
2	55	b	BA
1	56	B	B
2	56	c	CA
1	57	B	B
2	57	d	DA
1	58	C	C
2	58	D	D
1	59	C	C
2	59	E	E
1	60	C	C
2	60	F	F
1	61	C	C
2	61	G	G
1	62	C	C
2	62	H	H
1	63	C	C
2	63	I	I
1	64	C	C
2	64	J	J
1	65	C	C
2	65	K	K
1	66	C	C
2	66	L	L
1	67	C	C
2	67	M	M
1	68	C	C
2	68	N	N
1	69	C	C
2	69	O	O
1	70	C	C
2	70	P	P
1	71	C	C
2	71	Q	Q
1	72	C	C
2	72	R	R
1	73	C	C
2	73	S	S
1	74	C	C
2	74	T	T
1	75	C	C
2	75	U	U
1	76	C	C
2	76	V	V
1	77	C	C
2	77	W	W
1	78	C	C
2	78	X	X
1	79	C	C
2	79	Y	Y
1	80	C	C
2	80	Z	Z
1	81	C	C
2	81	a	AA
1	82	C	C
2	82	b	BA
1	83	C	C
2	83	c	CA
1	84	C	C
2	84	d	DA
1	85	D	D
2	85	E	E
1	86	D	D
2	86	F	F
1	87	D	D
2	87	G	G
1	88	D	D
2	88	H	H
1	89	D	D
2	89	I	I
1	90	D	D
2	90	J	J
1	91	D	D
2	91	K	K
1	92	D	D
2	92	L	L
1	93	D	D
2	93	M	M
1	94	D	D
2	94	N	N
1	95	D	D
2	95	O	O
1	96	D	D
2	96	P	P
1	97	D	D
2	97	Q	Q
1	98	D	D
2	98	R	R
1	99	D	D
2	99	S	S
1	100	D	D
2	100	T	T
1	101	D	D
2	101	U	U
1	102	D	D
2	102	V	V
1	103	D	D
2	103	W	W
1	104	D	D
2	104	X	X
1	105	D	D
2	105	Y	Y
1	106	D	D
2	106	Z	Z
1	107	D	D
2	107	a	AA
1	108	D	D
2	108	b	BA
1	109	D	D
2	109	c	CA
1	110	D	D
2	110	d	DA
1	111	E	E
2	111	F	F
1	112	E	E
2	112	G	G
1	113	E	E
2	113	H	H
1	114	E	E
2	114	I	I
1	115	E	E
2	115	J	J
1	116	E	E
2	116	K	K
1	117	E	E
2	117	L	L
1	118	E	E
2	118	M	M
1	119	E	E
2	119	N	N
1	120	E	E
2	120	O	O
1	121	E	E
2	121	P	P
1	122	E	E
2	122	Q	Q
1	123	E	E
2	123	R	R
1	124	E	E
2	124	S	S
1	125	E	E
2	125	T	T
1	126	E	E
2	126	U	U
1	127	E	E
2	127	V	V
1	128	E	E
2	128	W	W
1	129	E	E
2	129	X	X
1	130	E	E
2	130	Y	Y
1	131	E	E
2	131	Z	Z
1	132	E	E
2	132	a	AA
1	133	E	E
2	133	b	BA
1	134	E	E
2	134	c	CA
1	135	E	E
2	135	d	DA
1	136	F	F
2	136	G	G
1	137	F	F
2	137	H	H
1	138	F	F
2	138	I	I
1	139	F	F
2	139	J	J
1	140	F	F
2	140	K	K
1	141	F	F
2	141	L	L
1	142	F	F
2	142	M	M
1	143	F	F
2	143	N	N
1	144	F	F
2	144	O	O
1	145	F	F
2	145	P	P
1	146	F	F
2	146	Q	Q
1	147	F	F
2	147	R	R
1	148	F	F
2	148	S	S
1	149	F	F
2	149	T	T
1	150	F	F
2	150	U	U
1	151	F	F
2	151	V	V
1	152	F	F
2	152	W	W
1	153	F	F
2	153	X	X
1	154	F	F
2	154	Y	Y
1	155	F	F
2	155	Z	Z
1	156	F	F
2	156	a	AA
1	157	F	F
2	157	b	BA
1	158	F	F
2	158	c	CA
1	159	F	F
2	159	d	DA
1	160	G	G
2	160	H	H
1	161	G	G
2	161	I	I
1	162	G	G
2	162	J	J
1	163	G	G
2	163	K	K
1	164	G	G
2	164	L	L
1	165	G	G
2	165	M	M
1	166	G	G
2	166	N	N
1	167	G	G
2	167	O	O
1	168	G	G
2	168	P	P
1	169	G	G
2	169	Q	Q
1	170	G	G
2	170	R	R
1	171	G	G
2	171	S	S
1	172	G	G
2	172	T	T
1	173	G	G
2	173	U	U
1	174	G	G
2	174	V	V
1	175	G	G
2	175	W	W
1	176	G	G
2	176	X	X
1	177	G	G
2	177	Y	Y
1	178	G	G
2	178	Z	Z
1	179	G	G
2	179	a	AA
1	180	G	G
2	180	b	BA
1	181	G	G
2	181	c	CA
1	182	G	G
2	182	d	DA
1	183	H	H
2	183	I	I
1	184	H	H
2	184	J	J
1	185	H	H
2	185	K	K
1	186	H	H
2	186	L	L
1	187	H	H
2	187	M	M
1	188	H	H
2	188	N	N
1	189	H	H
2	189	O	O
1	190	H	H
2	190	P	P
1	191	H	H
2	191	Q	Q
1	192	H	H
2	192	R	R
1	193	H	H
2	193	S	S
1	194	H	H
2	194	T	T
1	195	H	H
2	195	U	U
1	196	H	H
2	196	V	V
1	197	H	H
2	197	W	W
1	198	H	H
2	198	X	X
1	199	H	H
2	199	Y	Y
1	200	H	H
2	200	Z	Z
1	201	H	H
2	201	a	AA
1	202	H	H
2	202	b	BA
1	203	H	H
2	203	c	CA
1	204	H	H
2	204	d	DA
1	205	I	I
2	205	J	J
1	206	I	I
2	206	K	K
1	207	I	I
2	207	L	L
1	208	I	I
2	208	M	M
1	209	I	I
2	209	N	N
1	210	I	I
2	210	O	O
1	211	I	I
2	211	P	P
1	212	I	I
2	212	Q	Q
1	213	I	I
2	213	R	R
1	214	I	I
2	214	S	S
1	215	I	I
2	215	T	T
1	216	I	I
2	216	U	U
1	217	I	I
2	217	V	V
1	218	I	I
2	218	W	W
1	219	I	I
2	219	X	X
1	220	I	I
2	220	Y	Y
1	221	I	I
2	221	Z	Z
1	222	I	I
2	222	a	AA
1	223	I	I
2	223	b	BA
1	224	I	I
2	224	c	CA
1	225	I	I
2	225	d	DA
1	226	J	J
2	226	K	K
1	227	J	J
2	227	L	L
1	228	J	J
2	228	M	M
1	229	J	J
2	229	N	N
1	230	J	J
2	230	O	O
1	231	J	J
2	231	P	P
1	232	J	J
2	232	Q	Q
1	233	J	J
2	233	R	R
1	234	J	J
2	234	S	S
1	235	J	J
2	235	T	T
1	236	J	J
2	236	U	U
1	237	J	J
2	237	V	V
1	238	J	J
2	238	W	W
1	239	J	J
2	239	X	X
1	240	J	J
2	240	Y	Y
1	241	J	J
2	241	Z	Z
1	242	J	J
2	242	a	AA
1	243	J	J
2	243	b	BA
1	244	J	J
2	244	c	CA
1	245	J	J
2	245	d	DA
1	246	K	K
2	246	L	L
1	247	K	K
2	247	M	M
1	248	K	K
2	248	N	N
1	249	K	K
2	249	O	O
1	250	K	K
2	250	P	P
1	251	K	K
2	251	Q	Q
1	252	K	K
2	252	R	R
1	253	K	K
2	253	S	S
1	254	K	K
2	254	T	T
1	255	K	K
2	255	U	U
1	256	K	K
2	256	V	V
1	257	K	K
2	257	W	W
1	258	K	K
2	258	X	X
1	259	K	K
2	259	Y	Y
1	260	K	K
2	260	Z	Z
1	261	K	K
2	261	a	AA
1	262	K	K
2	262	b	BA
1	263	K	K
2	263	c	CA
1	264	K	K
2	264	d	DA
1	265	L	L
2	265	M	M
1	266	L	L
2	266	N	N
1	267	L	L
2	267	O	O
1	268	L	L
2	268	P	P
1	269	L	L
2	269	Q	Q
1	270	L	L
2	270	R	R
1	271	L	L
2	271	S	S
1	272	L	L
2	272	T	T
1	273	L	L
2	273	U	U
1	274	L	L
2	274	V	V
1	275	L	L
2	275	W	W
1	276	L	L
2	276	X	X
1	277	L	L
2	277	Y	Y
1	278	L	L
2	278	Z	Z
1	279	L	L
2	279	a	AA
1	280	L	L
2	280	b	BA
1	281	L	L
2	281	c	CA
1	282	L	L
2	282	d	DA
1	283	M	M
2	283	N	N
1	284	M	M
2	284	O	O
1	285	M	M
2	285	P	P
1	286	M	M
2	286	Q	Q
1	287	M	M
2	287	R	R
1	288	M	M
2	288	S	S
1	289	M	M
2	289	T	T
1	290	M	M
2	290	U	U
1	291	M	M
2	291	V	V
1	292	M	M
2	292	W	W
1	293	M	M
2	293	X	X
1	294	M	M
2	294	Y	Y
1	295	M	M
2	295	Z	Z
1	296	M	M
2	296	a	AA
1	297	M	M
2	297	b	BA
1	298	M	M
2	298	c	CA
1	299	M	M
2	299	d	DA
1	300	N	N
2	300	O	O
1	301	N	N
2	301	P	P
1	302	N	N
2	302	Q	Q
1	303	N	N
2	303	R	R
1	304	N	N
2	304	S	S
1	305	N	N
2	305	T	T
1	306	N	N
2	306	U	U
1	307	N	N
2	307	V	V
1	308	N	N
2	308	W	W
1	309	N	N
2	309	X	X
1	310	N	N
2	310	Y	Y
1	311	N	N
2	311	Z	Z
1	312	N	N
2	312	a	AA
1	313	N	N
2	313	b	BA
1	314	N	N
2	314	c	CA
1	315	N	N
2	315	d	DA
1	316	O	O
2	316	P	P
1	317	O	O
2	317	Q	Q
1	318	O	O
2	318	R	R
1	319	O	O
2	319	S	S
1	320	O	O
2	320	T	T
1	321	O	O
2	321	U	U
1	322	O	O
2	322	V	V
1	323	O	O
2	323	W	W
1	324	O	O
2	324	X	X
1	325	O	O
2	325	Y	Y
1	326	O	O
2	326	Z	Z
1	327	O	O
2	327	a	AA
1	328	O	O
2	328	b	BA
1	329	O	O
2	329	c	CA
1	330	O	O
2	330	d	DA
1	331	P	P
2	331	Q	Q
1	332	P	P
2	332	R	R
1	333	P	P
2	333	S	S
1	334	P	P
2	334	T	T
1	335	P	P
2	335	U	U
1	336	P	P
2	336	V	V
1	337	P	P
2	337	W	W
1	338	P	P
2	338	X	X
1	339	P	P
2	339	Y	Y
1	340	P	P
2	340	Z	Z
1	341	P	P
2	341	a	AA
1	342	P	P
2	342	b	BA
1	343	P	P
2	343	c	CA
1	344	P	P
2	344	d	DA
1	345	Q	Q
2	345	R	R
1	346	Q	Q
2	346	S	S
1	347	Q	Q
2	347	T	T
1	348	Q	Q
2	348	U	U
1	349	Q	Q
2	349	V	V
1	350	Q	Q
2	350	W	W
1	351	Q	Q
2	351	X	X
1	352	Q	Q
2	352	Y	Y
1	353	Q	Q
2	353	Z	Z
1	354	Q	Q
2	354	a	AA
1	355	Q	Q
2	355	b	BA
1	356	Q	Q
2	356	c	CA
1	357	Q	Q
2	357	d	DA
1	358	R	R
2	358	S	S
1	359	R	R
2	359	T	T
1	360	R	R
2	360	U	U
1	361	R	R
2	361	V	V
1	362	R	R
2	362	W	W
1	363	R	R
2	363	X	X
1	364	R	R
2	364	Y	Y
1	365	R	R
2	365	Z	Z
1	366	R	R
2	366	a	AA
1	367	R	R
2	367	b	BA
1	368	R	R
2	368	c	CA
1	369	R	R
2	369	d	DA
1	370	S	S
2	370	T	T
1	371	S	S
2	371	U	U
1	372	S	S
2	372	V	V
1	373	S	S
2	373	W	W
1	374	S	S
2	374	X	X
1	375	S	S
2	375	Y	Y
1	376	S	S
2	376	Z	Z
1	377	S	S
2	377	a	AA
1	378	S	S
2	378	b	BA
1	379	S	S
2	379	c	CA
1	380	S	S
2	380	d	DA
1	381	T	T
2	381	U	U
1	382	T	T
2	382	V	V
1	383	T	T
2	383	W	W
1	384	T	T
2	384	X	X
1	385	T	T
2	385	Y	Y
1	386	T	T
2	386	Z	Z
1	387	T	T
2	387	a	AA
1	388	T	T
2	388	b	BA
1	389	T	T
2	389	c	CA
1	390	T	T
2	390	d	DA
1	391	U	U
2	391	V	V
1	392	U	U
2	392	W	W
1	393	U	U
2	393	X	X
1	394	U	U
2	394	Y	Y
1	395	U	U
2	395	Z	Z
1	396	U	U
2	396	a	AA
1	397	U	U
2	397	b	BA
1	398	U	U
2	398	c	CA
1	399	U	U
2	399	d	DA
1	400	V	V
2	400	W	W
1	401	V	V
2	401	X	X
1	402	V	V
2	402	Y	Y
1	403	V	V
2	403	Z	Z
1	404	V	V
2	404	a	AA
1	405	V	V
2	405	b	BA
1	406	V	V
2	406	c	CA
1	407	V	V
2	407	d	DA
1	408	W	W
2	408	X	X
1	409	W	W
2	409	Y	Y
1	410	W	W
2	410	Z	Z
1	411	W	W
2	411	a	AA
1	412	W	W
2	412	b	BA
1	413	W	W
2	413	c	CA
1	414	W	W
2	414	d	DA
1	415	X	X
2	415	Y	Y
1	416	X	X
2	416	Z	Z
1	417	X	X
2	417	a	AA
1	418	X	X
2	418	b	BA
1	419	X	X
2	419	c	CA
1	420	X	X
2	420	d	DA
1	421	Y	Y
2	421	Z	Z
1	422	Y	Y
2	422	a	AA
1	423	Y	Y
2	423	b	BA
1	424	Y	Y
2	424	c	CA
1	425	Y	Y
2	425	d	DA
1	426	Z	Z
2	426	a	AA
1	427	Z	Z
2	427	b	BA
1	428	Z	Z
2	428	c	CA
1	429	Z	Z
2	429	d	DA
1	430	a	AA
2	430	b	BA
1	431	a	AA
2	431	c	CA
1	432	a	AA
2	432	d	DA
1	433	b	BA
2	433	c	CA
1	434	b	BA
2	434	d	DA
1	435	c	CA
2	435	d	DA

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
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435

Components

#1: Antibody

A B C D E F G H I J K L M N O P Q R S ...
Immunoglobulin G-binding protein A,Coat protein / IgG-binding protein A / Staphylococcal protein A

Details:

Mass: 30543.213 Da / Num. of mol.: 30 / Fragment: UNP RESIDUES 158-211, RESIDUES 66-268
Source method: isolated from a genetically manipulated source
Details: THE FUSION PROTEIN OF SPA (158-211), LINKER, AND COAT PROTEIN (66-268)
Source: (gene. exp.) Staphylococcus aureus (bacteria), (gene. exp.) Sesbania mosaic virus
Strain: NCTC 8325 / Gene: spa, SAOUHSC_00069 / Details (production host): pRSET A / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 Rosetta(DE3)pLysS / References: UniProt: P02976, UniProt: Q9EB06

#2: Chemical

D-301 H-301 L-301 M-301 S-301 V-301
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 435 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.37 ų/Da / Density % sol: 48.11 %
• Crystal grow: Temperature: 295 K / Method: vapor diffusion, hanging drop; Details: 15-20% PEG 4000, 5% Iso-propanol, 100 mM Sodium citrate

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 0.95372 Å
• Detector: Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Aug 1, 2012 / Details: bent collimating mirror and toroid
• Radiation: Monochromator: Si(111) monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.95372 Å / Relative weight: 1
• Reflection: Resolution: 3→50 Å / Num. obs: 169159 / % possible obs: 100 % / Redundancy: 5.1 % / R_sym value: 0.131 / Χ²: 1.008 / Net I/av σ(I): 12.13 / Net I/σ(I): 6.3 / Num. measured all: 863389

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Mean I/σ(I) obs	Num. unique all	Χ2	% possible all
3-3.05	4.9	0.73	2.5	8406	0.777	100
3.05-3.11	4.9	0.589		8437	0.767	100
3.11-3.17	5	0.472		8449	0.794	100
3.17-3.23	5	0.417		8443	0.786	100
3.23-3.3	5.1	0.349		8403	0.811	100
3.3-3.38	5.1	0.311		8459	0.811	100
3.38-3.46	5.2	0.245		8410	0.839	100
3.46-3.56	5.2	0.198		8456	0.849	100
3.56-3.66	5.2	0.17		8412	0.859	100
3.66-3.78	5.2	0.137		8482	0.893	100
3.78-3.91	5.2	0.125		8421	0.914	100
3.91-4.07	5.2	0.112		8432	0.93	100
4.07-4.26	5.2	0.099		8465	0.969	100
4.26-4.48	5.2	0.079		8457	1.032	100
4.48-4.76	5.2	0.071		8457	1.112	100
4.76-5.13	5.2	0.076		8480	1.202	100
5.13-5.64	5.2	0.088		8475	1.375	100
5.64-6.46	5.1	0.09		8508	1.575	100
6.46-8.13	5.1	0.065		8508	1.358	100
8.13-50	5	0.036		8599	1.474	99.7

Processing

Software

Name	Version	Classification
HKL-2000		data reduction
REFMAC	5.8.0049	refinement
PDB_EXTRACT	3.15	data extraction
SCALEPACK		data scaling
PHASER		phasing

Refinement

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

1vak

Resolution: 3→50 Å / Cor.coef. F_o:F_c: 0.933 / Cor.coef. F_o:F_c free: 0.922 / SU B: 12.79 / SU ML: 0.225 / Cross valid method: FREE R-VALUE / σ(F): 0 / ESU R Free: 0.315 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.1996	8494	5 %	RANDOM
Rwork	0.1791	160665	-	-
obs	0.1802	160665	99.68 %	-

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

Displacement parameters

B_iso max: 148.33 Ų / B_iso mean: 39.008 Ų / B_iso min: 2 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0 Å2	-0 Å2	-0 Å2
2-	-	0.01 Å2	0 Å2
3-	-	-	-0 Å2

Refinement step

Cycle: final / Resolution: 3→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	42341	0	30	435	42806
Biso mean	-	-	5.59	15.97	-
Num. residues	-	-	-	-	5730

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.02	43354
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	40062
X-RAY DIFFRACTION	r_angle_refined_deg	1.524	1.948	59502
X-RAY DIFFRACTION	r_angle_other_deg	1.301	3	92099
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.267	5	5700
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.447	23.36	1354
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.41	15	6343
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	23.923	15	150
X-RAY DIFFRACTION	r_chiral_restr	0.08	0.2	7231
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.021	48754
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	9352
X-RAY DIFFRACTION	r_mcbond_it	3.096	3.966	22889
X-RAY DIFFRACTION	r_mcbond_other	3.096	3.966	22888
X-RAY DIFFRACTION	r_mcangle_it	4.845	5.952	28558

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	11026	0.05
1	2	B	11026	0.05
2	1	A	11016	0.05
2	2	C	11016	0.05
3	1	A	11095	0.04
3	2	D	11095	0.04
4	1	A	10832	0.04
4	2	E	10832	0.04
5	1	A	10394	0.06
5	2	F	10394	0.06
6	1	A	11084	0.05
6	2	G	11084	0.05
7	1	A	10965	0.04
7	2	H	10965	0.04
8	1	A	11088	0.04
8	2	I	11088	0.04
9	1	A	11031	0.05
9	2	J	11031	0.05
10	1	A	11096	0.04
10	2	K	11096	0.04
11	1	A	11059	0.04
11	2	L	11059	0.04
12	1	A	11008	0.04
12	2	M	11008	0.04
13	1	A	11101	0.04
13	2	N	11101	0.04
14	1	A	11147	0.03
14	2	O	11147	0.03
15	1	A	11130	0.04
15	2	P	11130	0.04
16	1	A	10465	0.06
16	2	Q	10465	0.06
17	1	A	10762	0.06
17	2	R	10762	0.06
18	1	A	10786	0.05
18	2	S	10786	0.05
19	1	A	11070	0.05
19	2	T	11070	0.05
20	1	A	11035	0.05
20	2	U	11035	0.05
21	1	A	11095	0.04
21	2	V	11095	0.04
22	1	A	11016	0.05
22	2	W	11016	0.05
23	1	A	10992	0.04
23	2	X	10992	0.04
24	1	A	11057	0.04
24	2	Y	11057	0.04
25	1	A	11150	0.02
25	2	Z	11150	0.02
26	1	A	11071	0.04
26	2	a	11071	0.04
27	1	A	11045	0.04
27	2	b	11045	0.04
28	1	A	11062	0.04
28	2	c	11062	0.04
29	1	A	11062	0.04
29	2	d	11062	0.04
30	1	B	11097	0.04
30	2	C	11097	0.04
31	1	B	11198	0.03
31	2	D	11198	0.03
32	1	B	10926	0.04
32	2	E	10926	0.04
33	1	B	10372	0.05
33	2	F	10372	0.05
34	1	B	11114	0.04
34	2	G	11114	0.04
35	1	B	10998	0.04
35	2	H	10998	0.04
36	1	B	11114	0.04
36	2	I	11114	0.04
37	1	B	11116	0.04
37	2	J	11116	0.04
38	1	B	11092	0.04
38	2	K	11092	0.04
39	1	B	11204	0.03
39	2	L	11204	0.03
40	1	B	11052	0.05
40	2	M	11052	0.05
41	1	B	11113	0.04
41	2	N	11113	0.04
42	1	B	11130	0.04
42	2	O	11130	0.04
43	1	B	11133	0.04
43	2	P	11133	0.04
44	1	B	10472	0.05
44	2	Q	10472	0.05
45	1	B	10825	0.06
45	2	R	10825	0.06
46	1	B	10855	0.05
46	2	S	10855	0.05
47	1	B	11123	0.05
47	2	T	11123	0.05
48	1	B	11017	0.04
48	2	U	11017	0.04
49	1	B	11060	0.05
49	2	V	11060	0.05
50	1	B	11075	0.05
50	2	W	11075	0.05
51	1	B	11057	0.04
51	2	X	11057	0.04
52	1	B	11104	0.04
52	2	Y	11104	0.04
53	1	B	11042	0.05
53	2	Z	11042	0.05
54	1	B	11174	0.04
54	2	a	11174	0.04
55	1	B	11178	0.03
55	2	b	11178	0.03
56	1	B	11077	0.04
56	2	c	11077	0.04
57	1	B	11131	0.04
57	2	d	11131	0.04
58	1	C	11127	0.03
58	2	D	11127	0.03
59	1	C	10852	0.05
59	2	E	10852	0.05
60	1	C	10346	0.06
60	2	F	10346	0.06
61	1	C	11164	0.03
61	2	G	11164	0.03
62	1	C	10966	0.04
62	2	H	10966	0.04
63	1	C	11168	0.03
63	2	I	11168	0.03
64	1	C	11156	0.03
64	2	J	11156	0.03
65	1	C	11143	0.02
65	2	K	11143	0.02
66	1	C	11137	0.03
66	2	L	11137	0.03
67	1	C	11110	0.05
67	2	M	11110	0.05
68	1	C	11038	0.04
68	2	N	11038	0.04
69	1	C	11117	0.04
69	2	O	11117	0.04
70	1	C	11123	0.03
70	2	P	11123	0.03
71	1	C	10529	0.05
71	2	Q	10529	0.05
72	1	C	10849	0.05
72	2	R	10849	0.05
73	1	C	10823	0.04
73	2	S	10823	0.04
74	1	C	11051	0.05
74	2	T	11051	0.05
75	1	C	10966	0.05
75	2	U	10966	0.05
76	1	C	11050	0.04
76	2	V	11050	0.04
77	1	C	11131	0.04
77	2	W	11131	0.04
78	1	C	11149	0.02
78	2	X	11149	0.02
79	1	C	11034	0.04
79	2	Y	11034	0.04
80	1	C	11032	0.04
80	2	Z	11032	0.04
81	1	C	11096	0.04
81	2	a	11096	0.04
82	1	C	11110	0.03
82	2	b	11110	0.03
83	1	C	11135	0.03
83	2	c	11135	0.03
84	1	C	11062	0.04
84	2	d	11062	0.04
85	1	D	10913	0.04
85	2	E	10913	0.04
86	1	D	10352	0.05
86	2	F	10352	0.05
87	1	D	11187	0.03
87	2	G	11187	0.03
88	1	D	11047	0.03
88	2	H	11047	0.03
89	1	D	11199	0.02
89	2	I	11199	0.02
90	1	D	11152	0.03
90	2	J	11152	0.03
91	1	D	11175	0.02
91	2	K	11175	0.02
92	1	D	11235	0.01
92	2	L	11235	0.01
93	1	D	11085	0.05
93	2	M	11085	0.05
94	1	D	11183	0.03
94	2	N	11183	0.03
95	1	D	11163	0.03
95	2	O	11163	0.03
96	1	D	11180	0.02
96	2	P	11180	0.02
97	1	D	10475	0.05
97	2	Q	10475	0.05
98	1	D	10827	0.05
98	2	R	10827	0.05
99	1	D	10902	0.03
99	2	S	10902	0.03
100	1	D	11185	0.04
100	2	T	11185	0.04
101	1	D	11058	0.04
101	2	U	11058	0.04
102	1	D	11121	0.04
102	2	V	11121	0.04
103	1	D	11126	0.04
103	2	W	11126	0.04
104	1	D	11104	0.02
104	2	X	11104	0.02
105	1	D	11133	0.02
105	2	Y	11133	0.02
106	1	D	11078	0.03
106	2	Z	11078	0.03
107	1	D	11204	0.02
107	2	a	11204	0.02
108	1	D	11226	0.01
108	2	b	11226	0.01
109	1	D	11163	0.03
109	2	c	11163	0.03
110	1	D	11195	0.03
110	2	d	11195	0.03
111	1	E	10330	0.06
111	2	F	10330	0.06
112	1	E	10834	0.05
112	2	G	10834	0.05
113	1	E	10855	0.05
113	2	H	10855	0.05
114	1	E	10854	0.05
114	2	I	10854	0.05
115	1	E	10819	0.05
115	2	J	10819	0.05
116	1	E	10853	0.05
116	2	K	10853	0.05
117	1	E	10920	0.04
117	2	L	10920	0.04
118	1	E	10812	0.05
118	2	M	10812	0.05
119	1	E	10874	0.05
119	2	N	10874	0.05
120	1	E	10851	0.05
120	2	O	10851	0.05
121	1	E	10850	0.05
121	2	P	10850	0.05
122	1	E	10433	0.06
122	2	Q	10433	0.06
123	1	E	10576	0.06
123	2	R	10576	0.06
124	1	E	10742	0.05
124	2	S	10742	0.05
125	1	E	10870	0.05
125	2	T	10870	0.05
126	1	E	10815	0.05
126	2	U	10815	0.05
127	1	E	10796	0.05
127	2	V	10796	0.05
128	1	E	10812	0.06
128	2	W	10812	0.06
129	1	E	10858	0.04
129	2	X	10858	0.04
130	1	E	10875	0.05
130	2	Y	10875	0.05
131	1	E	10833	0.05
131	2	Z	10833	0.05
132	1	E	10892	0.05
132	2	a	10892	0.05
133	1	E	10892	0.04
133	2	b	10892	0.04
134	1	E	10802	0.05
134	2	c	10802	0.05
135	1	E	10865	0.04
135	2	d	10865	0.04
136	1	F	10362	0.05
136	2	G	10362	0.05
137	1	F	10290	0.06
137	2	H	10290	0.06
138	1	F	10339	0.06
138	2	I	10339	0.06
139	1	F	10328	0.06
139	2	J	10328	0.06
140	1	F	10354	0.05
140	2	K	10354	0.05
141	1	F	10355	0.05
141	2	L	10355	0.05
142	1	F	10265	0.07
142	2	M	10265	0.07
143	1	F	10334	0.05
143	2	N	10334	0.05
144	1	F	10417	0.05
144	2	O	10417	0.05
145	1	F	10419	0.05
145	2	P	10419	0.05
146	1	F	10080	0.07
146	2	Q	10080	0.07
147	1	F	10200	0.07
147	2	R	10200	0.07
148	1	F	10257	0.06
148	2	S	10257	0.06
149	1	F	10379	0.05
149	2	T	10379	0.05
150	1	F	10399	0.05
150	2	U	10399	0.05
151	1	F	10375	0.05
151	2	V	10375	0.05
152	1	F	10395	0.04
152	2	W	10395	0.04
153	1	F	10343	0.06
153	2	X	10343	0.06
154	1	F	10325	0.06
154	2	Y	10325	0.06
155	1	F	10408	0.05
155	2	Z	10408	0.05
156	1	F	10352	0.05
156	2	a	10352	0.05
157	1	F	10336	0.05
157	2	b	10336	0.05
158	1	F	10299	0.06
158	2	c	10299	0.06
159	1	F	10297	0.06
159	2	d	10297	0.06
160	1	G	10953	0.04
160	2	H	10953	0.04
161	1	G	11229	0.03
161	2	I	11229	0.03
162	1	G	11180	0.03
162	2	J	11180	0.03
163	1	G	11206	0.02
163	2	K	11206	0.02
164	1	G	11155	0.03
164	2	L	11155	0.03
165	1	G	11128	0.05
165	2	M	11128	0.05
166	1	G	11106	0.04
166	2	N	11106	0.04
167	1	G	11145	0.03
167	2	O	11145	0.03
168	1	G	11151	0.03
168	2	P	11151	0.03
169	1	G	10513	0.05
169	2	Q	10513	0.05
170	1	G	10868	0.05
170	2	R	10868	0.05
171	1	G	10813	0.05
171	2	S	10813	0.05
172	1	G	11104	0.05
172	2	T	11104	0.05
173	1	G	11033	0.05
173	2	U	11033	0.05
174	1	G	11102	0.04
174	2	V	11102	0.04
175	1	G	11152	0.04
175	2	W	11152	0.04
176	1	G	11131	0.03
176	2	X	11131	0.03
177	1	G	11056	0.04
177	2	Y	11056	0.04
178	1	G	11063	0.04
178	2	Z	11063	0.04
179	1	G	11128	0.03
179	2	a	11128	0.03
180	1	G	11131	0.03
180	2	b	11131	0.03
181	1	G	11194	0.03
181	2	c	11194	0.03
182	1	G	11114	0.04
182	2	d	11114	0.04
183	1	H	10981	0.03
183	2	I	10981	0.03
184	1	H	10951	0.04
184	2	J	10951	0.04
185	1	H	10982	0.03
185	2	K	10982	0.03
186	1	H	11035	0.03
186	2	L	11035	0.03
187	1	H	10905	0.05
187	2	M	10905	0.05
188	1	H	11034	0.03
188	2	N	11034	0.03
189	1	H	10971	0.04
189	2	O	10971	0.04
190	1	H	10980	0.04
190	2	P	10980	0.04
191	1	H	10515	0.05
191	2	Q	10515	0.05
192	1	H	10751	0.05
192	2	R	10751	0.05
193	1	H	10919	0.03
193	2	S	10919	0.03
194	1	H	11003	0.04
194	2	T	11003	0.04
195	1	H	10854	0.05
195	2	U	10854	0.05
196	1	H	10978	0.03
196	2	V	10978	0.03
197	1	H	10947	0.04
197	2	W	10947	0.04
198	1	H	10990	0.03
198	2	X	10990	0.03
199	1	H	11031	0.03
199	2	Y	11031	0.03
200	1	H	10992	0.03
200	2	Z	10992	0.03
201	1	H	11033	0.03
201	2	a	11033	0.03
202	1	H	11026	0.03
202	2	b	11026	0.03
203	1	H	11012	0.03
203	2	c	11012	0.03
204	1	H	11086	0.01
204	2	d	11086	0.01
205	1	I	11190	0.03
205	2	J	11190	0.03
206	1	I	11220	0.01
206	2	K	11220	0.01
207	1	I	11155	0.03
207	2	L	11155	0.03
208	1	I	11146	0.04
208	2	M	11146	0.04
209	1	I	11100	0.04
209	2	N	11100	0.04
210	1	I	11149	0.03
210	2	O	11149	0.03
211	1	I	11160	0.03
211	2	P	11160	0.03
212	1	I	10515	0.05
212	2	Q	10515	0.05
213	1	I	10886	0.05
213	2	R	10886	0.05
214	1	I	10845	0.04
214	2	S	10845	0.04
215	1	I	11101	0.04
215	2	T	11101	0.04
216	1	I	11047	0.04
216	2	U	11047	0.04
217	1	I	11120	0.03
217	2	V	11120	0.03
218	1	I	11191	0.03
218	2	W	11191	0.03
219	1	I	11163	0
219	2	X	11163	0
220	1	I	11055	0.03
220	2	Y	11055	0.03
221	1	I	11076	0.03
221	2	Z	11076	0.03
222	1	I	11126	0.03
222	2	a	11126	0.03
223	1	I	11145	0.03
223	2	b	11145	0.03
224	1	I	11219	0.02
224	2	c	11219	0.02
225	1	I	11132	0.03
225	2	d	11132	0.03
226	1	J	11168	0.02
226	2	K	11168	0.02
227	1	J	11139	0.03
227	2	L	11139	0.03
228	1	J	11125	0.04
228	2	M	11125	0.04
229	1	J	11055	0.04
229	2	N	11055	0.04
230	1	J	11132	0.04
230	2	O	11132	0.04
231	1	J	11149	0.03
231	2	P	11149	0.03
232	1	J	10496	0.05
232	2	Q	10496	0.05
233	1	J	10857	0.05
233	2	R	10857	0.05
234	1	J	10810	0.05
234	2	S	10810	0.05
235	1	J	11060	0.05
235	2	T	11060	0.05
236	1	J	10991	0.04
236	2	U	10991	0.04
237	1	J	11057	0.04
237	2	V	11057	0.04
238	1	J	11153	0.04
238	2	W	11153	0.04
239	1	J	11135	0.03
239	2	X	11135	0.03
240	1	J	11039	0.04
240	2	Y	11039	0.04
241	1	J	11048	0.04
241	2	Z	11048	0.04
242	1	J	11112	0.03
242	2	a	11112	0.03
243	1	J	11135	0.03
243	2	b	11135	0.03
244	1	J	11155	0.03
244	2	c	11155	0.03
245	1	J	11066	0.04
245	2	d	11066	0.04
246	1	K	11133	0.02
246	2	L	11133	0.02
247	1	K	11104	0.04
247	2	M	11104	0.04
248	1	K	11110	0.03
248	2	N	11110	0.03
249	1	K	11118	0.03
249	2	O	11118	0.03
250	1	K	11139	0.02
250	2	P	11139	0.02
251	1	K	10530	0.04
251	2	Q	10530	0.04
252	1	K	10843	0.05
252	2	R	10843	0.05
253	1	K	10839	0.04
253	2	S	10839	0.04
254	1	K	11091	0.04
254	2	T	11091	0.04
255	1	K	11053	0.04
255	2	U	11053	0.04
256	1	K	11079	0.04
256	2	V	11079	0.04
257	1	K	11143	0.03
257	2	W	11143	0.03
258	1	K	11122	0.01
258	2	X	11122	0.01
259	1	K	11074	0.03
259	2	Y	11074	0.03
260	1	K	11075	0.03
260	2	Z	11075	0.03
261	1	K	11103	0.03
261	2	a	11103	0.03
262	1	K	11122	0.02
262	2	b	11122	0.02
263	1	K	11184	0.02
263	2	c	11184	0.02
264	1	K	11093	0.04
264	2	d	11093	0.04
265	1	L	11097	0.04
265	2	M	11097	0.04
266	1	L	11149	0.03
266	2	N	11149	0.03
267	1	L	11161	0.03
267	2	O	11161	0.03
268	1	L	11169	0.02
268	2	P	11169	0.02
269	1	L	10483	0.05
269	2	Q	10483	0.05
270	1	L	10831	0.05
270	2	R	10831	0.05
271	1	L	10893	0.04
271	2	S	10893	0.04
272	1	L	11157	0.04
272	2	T	11157	0.04
273	1	L	11016	0.04
273	2	U	11016	0.04
274	1	L	11092	0.04
274	2	V	11092	0.04
275	1	L	11118	0.04
275	2	W	11118	0.04
276	1	L	11094	0.03
276	2	X	11094	0.03
277	1	L	11144	0.02
277	2	Y	11144	0.02
278	1	L	11076	0.03
278	2	Z	11076	0.03
279	1	L	11204	0.02
279	2	a	11204	0.02
280	1	L	11213	0.02
280	2	b	11213	0.02
281	1	L	11124	0.03
281	2	c	11124	0.03
282	1	L	11172	0.03
282	2	d	11172	0.03
283	1	M	10997	0.05
283	2	N	10997	0.05
284	1	M	11080	0.05
284	2	O	11080	0.05
285	1	M	11082	0.05
285	2	P	11082	0.05
286	1	M	10448	0.06
286	2	Q	10448	0.06
287	1	M	10823	0.06
287	2	R	10823	0.06
288	1	M	10762	0.06
288	2	S	10762	0.06
289	1	M	11005	0.06
289	2	T	11005	0.06
290	1	M	10926	0.06
290	2	U	10926	0.06
291	1	M	11024	0.05
291	2	V	11024	0.05
292	1	M	11108	0.05
292	2	W	11108	0.05
293	1	M	11085	0.04
293	2	X	11085	0.04
294	1	M	10991	0.05
294	2	Y	10991	0.05
295	1	M	11008	0.05
295	2	Z	11008	0.05
296	1	M	11053	0.05
296	2	a	11053	0.05
297	1	M	11067	0.05
297	2	b	11067	0.05
298	1	M	11108	0.04
298	2	c	11108	0.04
299	1	M	11037	0.05
299	2	d	11037	0.05
300	1	N	11080	0.04
300	2	O	11080	0.04
301	1	N	11083	0.03
301	2	P	11083	0.03
302	1	N	10477	0.05
302	2	Q	10477	0.05
303	1	N	10772	0.06
303	2	R	10772	0.06
304	1	N	10850	0.04
304	2	S	10850	0.04
305	1	N	11151	0.04
305	2	T	11151	0.04
306	1	N	11034	0.04
306	2	U	11034	0.04
307	1	N	11037	0.04
307	2	V	11037	0.04
308	1	N	11030	0.05
308	2	W	11030	0.05
309	1	N	11005	0.04
309	2	X	11005	0.04
310	1	N	11176	0.01
310	2	Y	11176	0.01
311	1	N	11082	0.03
311	2	Z	11082	0.03
312	1	N	11155	0.02
312	2	a	11155	0.02
313	1	N	11171	0.02
313	2	b	11171	0.02
314	1	N	11063	0.04
314	2	c	11063	0.04
315	1	N	11140	0.03
315	2	d	11140	0.03
316	1	O	11227	0.02
316	2	P	11227	0.02
317	1	O	10467	0.05
317	2	Q	10467	0.05
318	1	O	10830	0.05
318	2	R	10830	0.05
319	1	O	10828	0.04
319	2	S	10828	0.04
320	1	O	11080	0.05
320	2	T	11080	0.05
321	1	O	11070	0.04
321	2	U	11070	0.04
322	1	O	11154	0.03
322	2	V	11154	0.03
323	1	O	11112	0.04
323	2	W	11112	0.04
324	1	O	11093	0.03
324	2	X	11093	0.03
325	1	O	11061	0.04
325	2	Y	11061	0.04
326	1	O	11149	0.02
326	2	Z	11149	0.02
327	1	O	11141	0.03
327	2	a	11141	0.03
328	1	O	11142	0.03
328	2	b	11142	0.03
329	1	O	11127	0.03
329	2	c	11127	0.03
330	1	O	11097	0.04
330	2	d	11097	0.04
331	1	P	10474	0.05
331	2	Q	10474	0.05
332	1	P	10827	0.05
332	2	R	10827	0.05
333	1	P	10836	0.04
333	2	S	10836	0.04
334	1	P	11086	0.04
334	2	T	11086	0.04
335	1	P	11090	0.03
335	2	U	11090	0.03
336	1	P	11154	0.03
336	2	V	11154	0.03
337	1	P	11119	0.04
337	2	W	11119	0.04
338	1	P	11100	0.03
338	2	X	11100	0.03
339	1	P	11069	0.03
339	2	Y	11069	0.03
340	1	P	11144	0.02
340	2	Z	11144	0.02
341	1	P	11142	0.03
341	2	a	11142	0.03
342	1	P	11161	0.03
342	2	b	11161	0.03
343	1	P	11126	0.03
343	2	c	11126	0.03
344	1	P	11096	0.04
344	2	d	11096	0.04
345	1	Q	10498	0.05
345	2	R	10498	0.05
346	1	Q	10370	0.05
346	2	S	10370	0.05
347	1	Q	10456	0.05
347	2	T	10456	0.05
348	1	Q	10455	0.05
348	2	U	10455	0.05
349	1	Q	10508	0.05
349	2	V	10508	0.05
350	1	Q	10476	0.06
350	2	W	10476	0.06
351	1	Q	10517	0.05
351	2	X	10517	0.05
352	1	Q	10478	0.05
352	2	Y	10478	0.05
353	1	Q	10479	0.05
353	2	Z	10479	0.05
354	1	Q	10482	0.05
354	2	a	10482	0.05
355	1	Q	10455	0.05
355	2	b	10455	0.05
356	1	Q	10552	0.04
356	2	c	10552	0.04
357	1	Q	10513	0.05
357	2	d	10513	0.05
358	1	R	10581	0.06
358	2	S	10581	0.06
359	1	R	10781	0.06
359	2	T	10781	0.06
360	1	R	10696	0.06
360	2	U	10696	0.06
361	1	R	10845	0.05
361	2	V	10845	0.05
362	1	R	10865	0.05
362	2	W	10865	0.05
363	1	R	10828	0.05
363	2	X	10828	0.05
364	1	R	10764	0.05
364	2	Y	10764	0.05
365	1	R	10786	0.05
365	2	Z	10786	0.05
366	1	R	10834	0.05
366	2	a	10834	0.05
367	1	R	10809	0.05
367	2	b	10809	0.05
368	1	R	10913	0.04
368	2	c	10913	0.04
369	1	R	10884	0.04
369	2	d	10884	0.04
370	1	S	10831	0.04
370	2	T	10831	0.04
371	1	S	10747	0.05
371	2	U	10747	0.05
372	1	S	10874	0.04
372	2	V	10874	0.04
373	1	S	10805	0.05
373	2	W	10805	0.05
374	1	S	10847	0.04
374	2	X	10847	0.04
375	1	S	10845	0.04
375	2	Y	10845	0.04
376	1	S	10810	0.04
376	2	Z	10810	0.04
377	1	S	10863	0.04
377	2	a	10863	0.04
378	1	S	10886	0.04
378	2	b	10886	0.04
379	1	S	10871	0.04
379	2	c	10871	0.04
380	1	S	10912	0.03
380	2	d	10912	0.03
381	1	T	10970	0.05
381	2	U	10970	0.05
382	1	T	11050	0.05
382	2	V	11050	0.05
383	1	T	11088	0.05
383	2	W	11088	0.05
384	1	T	11010	0.05
384	2	X	11010	0.05
385	1	T	11111	0.03
385	2	Y	11111	0.03
386	1	T	11051	0.04
386	2	Z	11051	0.04
387	1	T	11153	0.04
387	2	a	11153	0.04
388	1	T	11132	0.04
388	2	b	11132	0.04
389	1	T	11066	0.05
389	2	c	11066	0.05
390	1	T	11151	0.04
390	2	d	11151	0.04
391	1	U	11065	0.04
391	2	V	11065	0.04
392	1	U	10966	0.05
392	2	W	10966	0.05
393	1	U	10945	0.04
393	2	X	10945	0.04
394	1	U	10991	0.04
394	2	Y	10991	0.04
395	1	U	11015	0.04
395	2	Z	11015	0.04
396	1	U	10988	0.04
396	2	a	10988	0.04
397	1	U	11045	0.03
397	2	b	11045	0.03
398	1	U	11008	0.04
398	2	c	11008	0.04
399	1	U	10976	0.05
399	2	d	10976	0.05
400	1	V	11048	0.05
400	2	W	11048	0.05
401	1	V	11030	0.04
401	2	X	11030	0.04
402	1	V	10995	0.04
402	2	Y	10995	0.04
403	1	V	11085	0.03
403	2	Z	11085	0.03
404	1	V	11060	0.04
404	2	a	11060	0.04
405	1	V	11073	0.04
405	2	b	11073	0.04
406	1	V	11146	0.03
406	2	c	11146	0.03
407	1	V	11151	0.03
407	2	d	11151	0.03
408	1	W	11125	0.03
408	2	X	11125	0.03
409	1	W	11017	0.05
409	2	Y	11017	0.05
410	1	W	11042	0.05
410	2	Z	11042	0.05
411	1	W	11087	0.04
411	2	a	11087	0.04
412	1	W	11106	0.04
412	2	b	11106	0.04
413	1	W	11141	0.04
413	2	c	11141	0.04
414	1	W	11062	0.04
414	2	d	11062	0.04
415	1	X	10992	0.03
415	2	Y	10992	0.03
416	1	X	11018	0.03
416	2	Z	11018	0.03
417	1	X	11064	0.03
417	2	a	11064	0.03
418	1	X	11089	0.03
418	2	b	11089	0.03
419	1	X	11118	0.02
419	2	c	11118	0.02
420	1	X	11039	0.03
420	2	d	11039	0.03
421	1	Y	11072	0.03
421	2	Z	11072	0.03
422	1	Y	11136	0.02
422	2	a	11136	0.02
423	1	Y	11156	0.02
423	2	b	11156	0.02
424	1	Y	11018	0.04
424	2	c	11018	0.04
425	1	Y	11101	0.03
425	2	d	11101	0.03
426	1	Z	11085	0.03
426	2	a	11085	0.03
427	1	Z	11058	0.04
427	2	b	11058	0.04
428	1	Z	11028	0.04
428	2	c	11028	0.04
429	1	Z	11053	0.03
429	2	d	11053	0.03
430	1	a	11186	0.02
430	2	b	11186	0.02
431	1	a	11085	0.04
431	2	c	11085	0.04
432	1	a	11161	0.03
432	2	d	11161	0.03
433	1	b	11110	0.03
433	2	c	11110	0.03
434	1	b	11142	0.03
434	2	d	11142	0.03
435	1	c	11161	0.03
435	2	d	11161	0.03

LS refinement shell

Resolution: 3.005→3.083 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.363	602	-
Rwork	0.329	11432	-
all	-	12034	-
obs	-	-	96.29 %