PDB-5opx: Crystal structure of the GroEL mutant A109C in complex with GroES...

Basic information

• Entry: Database: PDB / ID: 5opx
• Title: Crystal structure of the GroEL mutant A109C in complex with GroES and ADP BeF2

Components

• 10 kDa chaperonin
• 60 kDa chaperonin

• Keywords: CHAPERONE / chaperonin

Function / homology

Function:

GroEL-GroES complex / chaperonin ATPase / virion assembly / chaperone cofactor-dependent protein refolding / protein folding chaperone / isomerase activity / ATP-dependent protein folding chaperone / response to radiation / unfolded protein binding / protein folding / response to heat / protein-folding chaperone binding / protein refolding / magnesium ion binding / ATP hydrolysis activity / ATP binding / membrane / identical protein binding / metal ion binding / cytosol

Domain/homology:

10 Kd Chaperonin, Protein Cpn10; Chain O / GroES chaperonin / GROEL; domain 2 / TCP-1-like chaperonin intermediate domain / GROEL; domain 1 / GroEL-like equatorial domain / Chaperonin GroES, conserved site / Chaperonins cpn10 signature. / Chaperonin 10 Kd subunit / GroES chaperonin family / GroES chaperonin superfamily / Chaperonin 10 Kd subunit / Chaperonin Cpn60, conserved site / Chaperonins cpn60 signature. / Chaperonin Cpn60/GroEL / GroEL-like equatorial domain superfamily / TCP-1-like chaperonin intermediate domain superfamily / GroEL-like apical domain superfamily / TCP-1/cpn60 chaperonin family / Chaperonin Cpn60/GroEL/TCP-1 family / GroES-like superfamily / Roll / 2-Layer Sandwich / Orthogonal Bundle / Mainly Beta / Mainly Alpha / Alpha Beta

Component:

ADENOSINE-5'-DIPHOSPHATE / BERYLLIUM TRIFLUORIDE ION / : / Chaperonin GroEL / Co-chaperonin GroES

• Biological species: Escherichia coli (E. coli)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.64 Å
• Authors: Yan, X. / Shi, Q. / Bracher, A. / Milicic, G. / Singh, A.K. / Hartl, F.U. / Hayer-Hartl, M.
• Citation: Journal: Cell / Year: 2018; Title: GroEL Ring Separation and Exchange in the Chaperonin Reaction.; Authors: Yan, X. / Shi, Q. / Bracher, A. / Milicic, G. / Singh, A.K. / Hartl, F.U. / Hayer-Hartl, M.

History

Deposition	Aug 10, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 10, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jan 24, 2018	Group: Database references / Category: citation Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Feb 7, 2018	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year
Revision 1.3	May 8, 2019	Group: Advisory / Data collection / Derived calculations Category: pdbx_validate_symm_contact / struct_conn / struct_conn_type
Revision 1.4	Jan 17, 2024	Group: Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: 60 kDa chaperonin

B: 60 kDa chaperonin

C: 60 kDa chaperonin

D: 60 kDa chaperonin

E: 60 kDa chaperonin

F: 60 kDa chaperonin

G: 60 kDa chaperonin

H: 60 kDa chaperonin

I: 60 kDa chaperonin

J: 60 kDa chaperonin

K: 60 kDa chaperonin

L: 60 kDa chaperonin

M: 60 kDa chaperonin

N: 60 kDa chaperonin

1: 10 kDa chaperonin

2: 10 kDa chaperonin

O: 10 kDa chaperonin

P: 10 kDa chaperonin

Q: 10 kDa chaperonin

R: 10 kDa chaperonin

S: 10 kDa chaperonin

T: 10 kDa chaperonin

U: 10 kDa chaperonin

V: 10 kDa chaperonin

W: 10 kDa chaperonin

X: 10 kDa chaperonin

Y: 10 kDa chaperonin

Z: 10 kDa chaperonin

hetero molecules

Summary:

• 957 kDa, 28 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	957,339	84
Polymers	949,546	28
Non-polymers	7,793	56
Water	0

1

Summary:

• Idetical with deposited unit
• defined by software
• Evidence: scanning transmission electron microscopy

Symmetry operations:

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

Calculated values:

Buried area	107110 Å2
ΔGint	-720 kcal/mol
Surface area	335000 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	217.567, 230.504, 235.391
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P212121

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	B
2	14	C
1	15	B
2	15	D
1	16	B
2	16	E
1	17	B
2	17	F
1	18	B
2	18	G
1	19	B
2	19	H
1	20	B
2	20	I
1	21	B
2	21	J
1	22	B
2	22	K
1	23	B
2	23	L
1	24	B
2	24	M
1	25	B
2	25	N
1	26	C
2	26	D
1	27	C
2	27	E
1	28	C
2	28	F
1	29	C
2	29	G
1	30	C
2	30	H
1	31	C
2	31	I
1	32	C
2	32	J
1	33	C
2	33	K
1	34	C
2	34	L
1	35	C
2	35	M
1	36	C
2	36	N
1	37	D
2	37	E
1	38	D
2	38	F
1	39	D
2	39	G
1	40	D
2	40	H
1	41	D
2	41	I
1	42	D
2	42	J
1	43	D
2	43	K
1	44	D
2	44	L
1	45	D
2	45	M
1	46	D
2	46	N
1	47	E
2	47	F
1	48	E
2	48	G
1	49	E
2	49	H
1	50	E
2	50	I
1	51	E
2	51	J
1	52	E
2	52	K
1	53	E
2	53	L
1	54	E
2	54	M
1	55	E
2	55	N
1	56	F
2	56	G
1	57	F
2	57	H
1	58	F
2	58	I
1	59	F
2	59	J
1	60	F
2	60	K
1	61	F
2	61	L
1	62	F
2	62	M
1	63	F
2	63	N
1	64	G
2	64	H
1	65	G
2	65	I
1	66	G
2	66	J
1	67	G
2	67	K
1	68	G
2	68	L
1	69	G
2	69	M
1	70	G
2	70	N
1	71	H
2	71	I
1	72	H
2	72	J
1	73	H
2	73	K
1	74	H
2	74	L
1	75	H
2	75	M
1	76	H
2	76	N
1	77	I
2	77	J
1	78	I
2	78	K
1	79	I
2	79	L
1	80	I
2	80	M
1	81	I
2	81	N
1	82	J
2	82	K
1	83	J
2	83	L
1	84	J
2	84	M
1	85	J
2	85	N
1	86	K
2	86	L
1	87	K
2	87	M
1	88	K
2	88	N
1	89	L
2	89	M
1	90	L
2	90	N
1	91	M
2	91	N
1	92	1
2	92	2
1	93	1
2	93	O
1	94	1
2	94	P
1	95	1
2	95	Q
1	96	1
2	96	R
1	97	1
2	97	S
1	98	1
2	98	T
1	99	1
2	99	U
1	100	1
2	100	V
1	101	1
2	101	W
1	102	1
2	102	X
1	103	1
2	103	Y
1	104	1
2	104	Z
1	105	2
2	105	O
1	106	2
2	106	P
1	107	2
2	107	Q
1	108	2
2	108	R
1	109	2
2	109	S
1	110	2
2	110	T
1	111	2
2	111	U
1	112	2
2	112	V
1	113	2
2	113	W
1	114	2
2	114	X
1	115	2
2	115	Y
1	116	2
2	116	Z
1	117	O
2	117	P
1	118	O
2	118	Q
1	119	O
2	119	R
1	120	O
2	120	S
1	121	O
2	121	T
1	122	O
2	122	U
1	123	O
2	123	V
1	124	O
2	124	W
1	125	O
2	125	X
1	126	O
2	126	Y
1	127	O
2	127	Z
1	128	P
2	128	Q
1	129	P
2	129	R
1	130	P
2	130	S
1	131	P
2	131	T
1	132	P
2	132	U
1	133	P
2	133	V
1	134	P
2	134	W
1	135	P
2	135	X
1	136	P
2	136	Y
1	137	P
2	137	Z
1	138	Q
2	138	R
1	139	Q
2	139	S
1	140	Q
2	140	T
1	141	Q
2	141	U
1	142	Q
2	142	V
1	143	Q
2	143	W
1	144	Q
2	144	X
1	145	Q
2	145	Y
1	146	Q
2	146	Z
1	147	R
2	147	S
1	148	R
2	148	T
1	149	R
2	149	U
1	150	R
2	150	V
1	151	R
2	151	W
1	152	R
2	152	X
1	153	R
2	153	Y
1	154	R
2	154	Z
1	155	S
2	155	T
1	156	S
2	156	U
1	157	S
2	157	V
1	158	S
2	158	W
1	159	S
2	159	X
1	160	S
2	160	Y
1	161	S
2	161	Z
1	162	T
2	162	U
1	163	T
2	163	V
1	164	T
2	164	W
1	165	T
2	165	X
1	166	T
2	166	Y
1	167	T
2	167	Z
1	168	U
2	168	V
1	169	U
2	169	W
1	170	U
2	170	X
1	171	U
2	171	Y
1	172	U
2	172	Z
1	173	V
2	173	W
1	174	V
2	174	X
1	175	V
2	175	Y
1	176	V
2	176	Z
1	177	W
2	177	X
1	178	W
2	178	Y
1	179	W
2	179	Z
1	180	X
2	180	Y
1	181	X
2	181	Z
1	182	Y
2	182	Z

NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	1	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
1	2	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	2	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
1	3	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	3	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
1	4	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	4	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
1	5	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	5	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
1	6	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	6	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
1	7	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	7	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
1	8	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	8	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
1	9	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	9	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
1	10	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	10	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
1	11	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	11	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	12	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	12	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	13	ALA	ALA	PRO	PRO	A	A	2 - 525	2 - 525
2	13	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	14	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	14	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
1	15	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	15	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
1	16	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	16	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
1	17	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	17	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
1	18	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	18	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
1	19	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	19	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
1	20	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	20	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
1	21	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	21	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
1	22	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	22	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
1	23	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	23	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	24	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	24	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	25	ALA	ALA	PRO	PRO	B	B	2 - 525	2 - 525
2	25	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	26	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	26	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
1	27	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	27	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
1	28	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	28	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
1	29	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	29	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
1	30	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	30	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
1	31	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	31	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
1	32	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	32	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
1	33	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	33	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
1	34	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	34	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	35	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	35	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	36	ALA	ALA	PRO	PRO	C	C	2 - 525	2 - 525
2	36	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	37	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
2	37	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
1	38	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
2	38	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
1	39	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
2	39	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
1	40	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
2	40	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
1	41	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
2	41	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
1	42	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
2	42	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
1	43	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
2	43	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
1	44	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
2	44	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	45	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
2	45	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	46	ALA	ALA	PRO	PRO	D	D	2 - 525	2 - 525
2	46	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	47	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
2	47	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
1	48	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
2	48	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
1	49	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
2	49	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
1	50	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
2	50	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
1	51	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
2	51	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
1	52	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
2	52	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
1	53	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
2	53	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	54	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
2	54	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	55	ALA	ALA	PRO	PRO	E	E	2 - 525	2 - 525
2	55	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	56	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
2	56	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
1	57	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
2	57	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
1	58	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
2	58	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
1	59	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
2	59	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
1	60	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
2	60	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
1	61	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
2	61	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	62	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
2	62	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	63	ALA	ALA	PRO	PRO	F	F	2 - 525	2 - 525
2	63	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	64	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
2	64	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
1	65	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
2	65	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
1	66	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
2	66	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
1	67	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
2	67	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
1	68	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
2	68	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	69	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
2	69	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	70	ALA	ALA	PRO	PRO	G	G	2 - 525	2 - 525
2	70	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	71	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
2	71	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
1	72	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
2	72	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
1	73	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
2	73	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
1	74	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
2	74	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	75	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
2	75	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	76	ALA	ALA	PRO	PRO	H	H	2 - 525	2 - 525
2	76	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	77	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
2	77	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
1	78	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
2	78	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
1	79	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
2	79	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	80	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
2	80	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	81	ALA	ALA	PRO	PRO	I	I	2 - 525	2 - 525
2	81	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	82	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
2	82	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
1	83	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
2	83	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	84	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
2	84	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	85	ALA	ALA	PRO	PRO	J	J	2 - 525	2 - 525
2	85	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	86	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
2	86	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
1	87	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
2	87	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	88	ALA	ALA	PRO	PRO	K	K	2 - 525	2 - 525
2	88	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	89	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
2	89	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
1	90	ALA	ALA	PRO	PRO	L	L	2 - 525	2 - 525
2	90	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	91	ALA	ALA	PRO	PRO	M	M	2 - 525	2 - 525
2	91	ALA	ALA	PRO	PRO	N	N	2 - 525	2 - 525
1	92	ASN	ASN	GLU	GLU	1	O	2 - 96	2 - 96
2	92	ASN	ASN	GLU	GLU	2	P	2 - 96	2 - 96
1	93	ASN	ASN	VAL	VAL	1	O	2 - 95	2 - 95
2	93	ASN	ASN	VAL	VAL	O	Q	2 - 95	2 - 95
1	94	ASN	ASN	VAL	VAL	1	O	2 - 95	2 - 95
2	94	ASN	ASN	VAL	VAL	P	R	2 - 95	2 - 95
1	95	ASN	ASN	VAL	VAL	1	O	2 - 95	2 - 95
2	95	ASN	ASN	VAL	VAL	Q	S	2 - 95	2 - 95
1	96	ILE	ILE	VAL	VAL	1	O	3 - 95	3 - 95
2	96	ILE	ILE	VAL	VAL	R	T	3 - 95	3 - 95
1	97	ASN	ASN	GLU	GLU	1	O	2 - 96	2 - 96
2	97	ASN	ASN	GLU	GLU	S	U	2 - 96	2 - 96
1	98	ASN	ASN	GLU	GLU	1	O	2 - 96	2 - 96
2	98	ASN	ASN	GLU	GLU	T	V	2 - 96	2 - 96
1	99	ASN	ASN	GLU	GLU	1	O	2 - 96	2 - 96
2	99	ASN	ASN	GLU	GLU	U	W	2 - 96	2 - 96
1	100	ASN	ASN	VAL	VAL	1	O	2 - 95	2 - 95
2	100	ASN	ASN	VAL	VAL	V	X	2 - 95	2 - 95
1	101	ASN	ASN	VAL	VAL	1	O	2 - 95	2 - 95
2	101	ASN	ASN	VAL	VAL	W	Y	2 - 95	2 - 95
1	102	ASN	ASN	GLU	GLU	1	O	2 - 96	2 - 96
2	102	ASN	ASN	GLU	GLU	X	Z	2 - 96	2 - 96
1	103	ASN	ASN	GLU	GLU	1	O	2 - 96	2 - 96
2	103	ASN	ASN	GLU	GLU	Y	AA	2 - 96	2 - 96
1	104	ASN	ASN	GLU	GLU	1	O	2 - 96	2 - 96
2	104	ASN	ASN	GLU	GLU	Z	BA	2 - 96	2 - 96
1	105	ASN	ASN	VAL	VAL	2	P	2 - 95	2 - 95
2	105	ASN	ASN	VAL	VAL	O	Q	2 - 95	2 - 95
1	106	ASN	ASN	VAL	VAL	2	P	2 - 95	2 - 95
2	106	ASN	ASN	VAL	VAL	P	R	2 - 95	2 - 95
1	107	ASN	ASN	VAL	VAL	2	P	2 - 95	2 - 95
2	107	ASN	ASN	VAL	VAL	Q	S	2 - 95	2 - 95
1	108	ILE	ILE	VAL	VAL	2	P	3 - 95	3 - 95
2	108	ILE	ILE	VAL	VAL	R	T	3 - 95	3 - 95
1	109	ASN	ASN	GLU	GLU	2	P	2 - 96	2 - 96
2	109	ASN	ASN	GLU	GLU	S	U	2 - 96	2 - 96
1	110	ASN	ASN	GLU	GLU	2	P	2 - 96	2 - 96
2	110	ASN	ASN	GLU	GLU	T	V	2 - 96	2 - 96
1	111	ASN	ASN	GLU	GLU	2	P	2 - 96	2 - 96
2	111	ASN	ASN	GLU	GLU	U	W	2 - 96	2 - 96
1	112	ASN	ASN	VAL	VAL	2	P	2 - 95	2 - 95
2	112	ASN	ASN	VAL	VAL	V	X	2 - 95	2 - 95
1	113	ASN	ASN	VAL	VAL	2	P	2 - 95	2 - 95
2	113	ASN	ASN	VAL	VAL	W	Y	2 - 95	2 - 95
1	114	ASN	ASN	GLU	GLU	2	P	2 - 96	2 - 96
2	114	ASN	ASN	GLU	GLU	X	Z	2 - 96	2 - 96
1	115	ASN	ASN	GLU	GLU	2	P	2 - 96	2 - 96
2	115	ASN	ASN	GLU	GLU	Y	AA	2 - 96	2 - 96
1	116	ASN	ASN	GLU	GLU	2	P	2 - 96	2 - 96
2	116	ASN	ASN	GLU	GLU	Z	BA	2 - 96	2 - 96
1	117	MET	MET	VAL	VAL	O	Q	1 - 95	1 - 95
2	117	MET	MET	VAL	VAL	P	R	1 - 95	1 - 95
1	118	ASN	ASN	ILE	ILE	O	Q	2 - 94	2 - 94
2	118	ASN	ASN	ILE	ILE	Q	S	2 - 94	2 - 94
1	119	ILE	ILE	VAL	VAL	O	Q	3 - 95	3 - 95
2	119	ILE	ILE	VAL	VAL	R	T	3 - 95	3 - 95
1	120	ASN	ASN	VAL	VAL	O	Q	2 - 95	2 - 95
2	120	ASN	ASN	VAL	VAL	S	U	2 - 95	2 - 95
1	121	ASN	ASN	VAL	VAL	O	Q	2 - 95	2 - 95
2	121	ASN	ASN	VAL	VAL	T	V	2 - 95	2 - 95
1	122	ASN	ASN	VAL	VAL	O	Q	2 - 95	2 - 95
2	122	ASN	ASN	VAL	VAL	U	W	2 - 95	2 - 95
1	123	ASN	ASN	VAL	VAL	O	Q	2 - 95	2 - 95
2	123	ASN	ASN	VAL	VAL	V	X	2 - 95	2 - 95
1	124	ASN	ASN	VAL	VAL	O	Q	2 - 95	2 - 95
2	124	ASN	ASN	VAL	VAL	W	Y	2 - 95	2 - 95
1	125	ASN	ASN	VAL	VAL	O	Q	2 - 95	2 - 95
2	125	ASN	ASN	VAL	VAL	X	Z	2 - 95	2 - 95
1	126	ASN	ASN	VAL	VAL	O	Q	2 - 95	2 - 95
2	126	ASN	ASN	VAL	VAL	Y	AA	2 - 95	2 - 95
1	127	ASN	ASN	VAL	VAL	O	Q	2 - 95	2 - 95
2	127	ASN	ASN	VAL	VAL	Z	BA	2 - 95	2 - 95
1	128	ASN	ASN	ILE	ILE	P	R	2 - 94	2 - 94
2	128	ASN	ASN	ILE	ILE	Q	S	2 - 94	2 - 94
1	129	ILE	ILE	GLU	GLU	P	R	3 - 96	3 - 96
2	129	ILE	ILE	GLU	GLU	R	T	3 - 96	3 - 96
1	130	ASN	ASN	VAL	VAL	P	R	2 - 95	2 - 95
2	130	ASN	ASN	VAL	VAL	S	U	2 - 95	2 - 95
1	131	ASN	ASN	VAL	VAL	P	R	2 - 95	2 - 95
2	131	ASN	ASN	VAL	VAL	T	V	2 - 95	2 - 95
1	132	ASN	ASN	ALA	ALA	P	R	2 - 97	2 - 97
2	132	ASN	ASN	ALA	ALA	U	W	2 - 97	2 - 97
1	133	ASN	ASN	GLU	GLU	P	R	2 - 96	2 - 96
2	133	ASN	ASN	GLU	GLU	V	X	2 - 96	2 - 96
1	134	ASN	ASN	GLU	GLU	P	R	2 - 96	2 - 96
2	134	ASN	ASN	GLU	GLU	W	Y	2 - 96	2 - 96
1	135	ASN	ASN	VAL	VAL	P	R	2 - 95	2 - 95
2	135	ASN	ASN	VAL	VAL	X	Z	2 - 95	2 - 95
1	136	ASN	ASN	VAL	VAL	P	R	2 - 95	2 - 95
2	136	ASN	ASN	VAL	VAL	Y	AA	2 - 95	2 - 95
1	137	ASN	ASN	VAL	VAL	P	R	2 - 95	2 - 95
2	137	ASN	ASN	VAL	VAL	Z	BA	2 - 95	2 - 95
1	138	ILE	ILE	ILE	ILE	Q	S	3 - 94	3 - 94
2	138	ILE	ILE	ILE	ILE	R	T	3 - 94	3 - 94
1	139	ASN	ASN	VAL	VAL	Q	S	2 - 95	2 - 95
2	139	ASN	ASN	VAL	VAL	S	U	2 - 95	2 - 95
1	140	ASN	ASN	VAL	VAL	Q	S	2 - 95	2 - 95
2	140	ASN	ASN	VAL	VAL	T	V	2 - 95	2 - 95
1	141	ASN	ASN	ILE	ILE	Q	S	2 - 94	2 - 94
2	141	ASN	ASN	ILE	ILE	U	W	2 - 94	2 - 94
1	142	ASN	ASN	ILE	ILE	Q	S	2 - 94	2 - 94
2	142	ASN	ASN	ILE	ILE	V	X	2 - 94	2 - 94
1	143	ASN	ASN	ILE	ILE	Q	S	2 - 94	2 - 94
2	143	ASN	ASN	ILE	ILE	W	Y	2 - 94	2 - 94
1	144	ASN	ASN	VAL	VAL	Q	S	2 - 95	2 - 95
2	144	ASN	ASN	VAL	VAL	X	Z	2 - 95	2 - 95
1	145	ASN	ASN	VAL	VAL	Q	S	2 - 95	2 - 95
2	145	ASN	ASN	VAL	VAL	Y	AA	2 - 95	2 - 95
1	146	ASN	ASN	VAL	VAL	Q	S	2 - 95	2 - 95
2	146	ASN	ASN	VAL	VAL	Z	BA	2 - 95	2 - 95
1	147	ILE	ILE	VAL	VAL	R	T	3 - 95	3 - 95
2	147	ILE	ILE	VAL	VAL	S	U	3 - 95	3 - 95
1	148	ILE	ILE	VAL	VAL	R	T	3 - 95	3 - 95
2	148	ILE	ILE	VAL	VAL	T	V	3 - 95	3 - 95
1	149	ILE	ILE	ALA	ALA	R	T	3 - 97	3 - 97
2	149	ILE	ILE	ALA	ALA	U	W	3 - 97	3 - 97
1	150	ILE	ILE	GLU	GLU	R	T	3 - 96	3 - 96
2	150	ILE	ILE	GLU	GLU	V	X	3 - 96	3 - 96
1	151	ILE	ILE	GLU	GLU	R	T	3 - 96	3 - 96
2	151	ILE	ILE	GLU	GLU	W	Y	3 - 96	3 - 96
1	152	ILE	ILE	VAL	VAL	R	T	3 - 95	3 - 95
2	152	ILE	ILE	VAL	VAL	X	Z	3 - 95	3 - 95
1	153	ILE	ILE	VAL	VAL	R	T	3 - 95	3 - 95
2	153	ILE	ILE	VAL	VAL	Y	AA	3 - 95	3 - 95
1	154	ILE	ILE	VAL	VAL	R	T	3 - 95	3 - 95
2	154	ILE	ILE	VAL	VAL	Z	BA	3 - 95	3 - 95
1	155	ASN	ASN	GLU	GLU	S	U	2 - 96	2 - 96
2	155	ASN	ASN	GLU	GLU	T	V	2 - 96	2 - 96
1	156	ASN	ASN	GLU	GLU	S	U	2 - 96	2 - 96
2	156	ASN	ASN	GLU	GLU	U	W	2 - 96	2 - 96
1	157	ASN	ASN	VAL	VAL	S	U	2 - 95	2 - 95
2	157	ASN	ASN	VAL	VAL	V	X	2 - 95	2 - 95
1	158	ASN	ASN	VAL	VAL	S	U	2 - 95	2 - 95
2	158	ASN	ASN	VAL	VAL	W	Y	2 - 95	2 - 95
1	159	ASN	ASN	GLU	GLU	S	U	2 - 96	2 - 96
2	159	ASN	ASN	GLU	GLU	X	Z	2 - 96	2 - 96
1	160	ASN	ASN	GLU	GLU	S	U	2 - 96	2 - 96
2	160	ASN	ASN	GLU	GLU	Y	AA	2 - 96	2 - 96
1	161	ASN	ASN	GLU	GLU	S	U	2 - 96	2 - 96
2	161	ASN	ASN	GLU	GLU	Z	BA	2 - 96	2 - 96
1	162	ASN	ASN	GLU	GLU	T	V	2 - 96	2 - 96
2	162	ASN	ASN	GLU	GLU	U	W	2 - 96	2 - 96
1	163	ASN	ASN	VAL	VAL	T	V	2 - 95	2 - 95
2	163	ASN	ASN	VAL	VAL	V	X	2 - 95	2 - 95
1	164	ASN	ASN	VAL	VAL	T	V	2 - 95	2 - 95
2	164	ASN	ASN	VAL	VAL	W	Y	2 - 95	2 - 95
1	165	ASN	ASN	GLU	GLU	T	V	2 - 96	2 - 96
2	165	ASN	ASN	GLU	GLU	X	Z	2 - 96	2 - 96
1	166	ASN	ASN	GLU	GLU	T	V	2 - 96	2 - 96
2	166	ASN	ASN	GLU	GLU	Y	AA	2 - 96	2 - 96
1	167	ASN	ASN	GLU	GLU	T	V	2 - 96	2 - 96
2	167	ASN	ASN	GLU	GLU	Z	BA	2 - 96	2 - 96
1	168	ASN	ASN	ALA	ALA	U	W	2 - 97	2 - 97
2	168	ASN	ASN	ALA	ALA	V	X	2 - 97	2 - 97
1	169	ASN	ASN	ALA	ALA	U	W	2 - 97	2 - 97
2	169	ASN	ASN	ALA	ALA	W	Y	2 - 97	2 - 97
1	170	ASN	ASN	GLU	GLU	U	W	2 - 96	2 - 96
2	170	ASN	ASN	GLU	GLU	X	Z	2 - 96	2 - 96
1	171	ASN	ASN	GLU	GLU	U	W	2 - 96	2 - 96
2	171	ASN	ASN	GLU	GLU	Y	AA	2 - 96	2 - 96
1	172	ASN	ASN	GLU	GLU	U	W	2 - 96	2 - 96
2	172	ASN	ASN	GLU	GLU	Z	BA	2 - 96	2 - 96
1	173	ASN	ASN	ALA	ALA	V	X	2 - 97	2 - 97
2	173	ASN	ASN	ALA	ALA	W	Y	2 - 97	2 - 97
1	174	ASN	ASN	VAL	VAL	V	X	2 - 95	2 - 95
2	174	ASN	ASN	VAL	VAL	X	Z	2 - 95	2 - 95
1	175	ASN	ASN	VAL	VAL	V	X	2 - 95	2 - 95
2	175	ASN	ASN	VAL	VAL	Y	AA	2 - 95	2 - 95
1	176	ASN	ASN	VAL	VAL	V	X	2 - 95	2 - 95
2	176	ASN	ASN	VAL	VAL	Z	BA	2 - 95	2 - 95
1	177	ASN	ASN	VAL	VAL	W	Y	2 - 95	2 - 95
2	177	ASN	ASN	VAL	VAL	X	Z	2 - 95	2 - 95
1	178	ASN	ASN	VAL	VAL	W	Y	2 - 95	2 - 95
2	178	ASN	ASN	VAL	VAL	Y	AA	2 - 95	2 - 95
1	179	ASN	ASN	VAL	VAL	W	Y	2 - 95	2 - 95
2	179	ASN	ASN	VAL	VAL	Z	BA	2 - 95	2 - 95
1	180	ASN	ASN	GLU	GLU	X	Z	2 - 96	2 - 96
2	180	ASN	ASN	GLU	GLU	Y	AA	2 - 96	2 - 96
1	181	ASN	ASN	GLU	GLU	X	Z	2 - 96	2 - 96
2	181	ASN	ASN	GLU	GLU	Z	BA	2 - 96	2 - 96
1	182	ASN	ASN	GLU	GLU	Y	AA	2 - 96	2 - 96
2	182	ASN	ASN	GLU	GLU	Z	BA	2 - 96	2 - 96

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

Components

Protein , 2 types, 28 molecules A B C D E F G H I J K L M N 1 2 O P Q R S T U V W X Y Z

#1: Protein

A B C D E F G H I J K L M N
60 kDa chaperonin / GroEL protein / Protein Cpn60

Details:

Mass: 57423.773 Da / Num. of mol.: 14 / Fragment: GroEL / Mutation: A109C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (strain K12) (bacteria)
Strain: K12 / Gene: groL, groEL, mopA, b4143, JW4103 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0A6F5

#2: Protein

1 2 O P Q R S T U V W X Y Z
10 kDa chaperonin / GroES protein / Protein Cpn10

Details:

Mass: 10400.938 Da / Num. of mol.: 14
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (strain K12) (bacteria)
Gene: groS, groES, mopB, b4142, JW4102 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0A6F9

Non-polymers , 4 types, 56 molecules

#3: Chemical

A-600 B-600 C-600 D-600 E-600 F-600 G-600 H-600 I-600 J-600 K-600 L-600 M-600 N-600
ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE / Adenosine diphosphate

Details:

Mass: 427.201 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Comment: ADP, energy-carrying molecule*YM

#4: Chemical

A-601 B-601 C-601 D-601 E-601 F-601 G-601 H-601 I-601 J-601 K-601 L-601 M-601 N-601
ChemComp-MG / MAGNESIUM ION

Details:

Mass: 24.305 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Mg

#5: Chemical

A-602 B-602 C-602 D-602 E-602 F-602 G-602 H-602 I-602 J-602 K-602 L-602 M-602 N-602
ChemComp-BEF / BERYLLIUM TRIFLUORIDE ION

Details:

Mass: 66.007 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: BeF₃

#6: Chemical

A-603 B-603 C-603 D-603 E-603 F-603 G-603 H-603 I-603 J-603 K-603 L-603 M-603 N-603
ChemComp-K / POTASSIUM ION

Details:

Mass: 39.098 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: K

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.11 ų/Da / Density % sol: 60.43 % / Mosaicity: 0.11 °
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8 ; Details: 10 mM ATP, 3 mM BeF2, 0.1 M Tris, pH 8.0, 0.2 M NaCl and 20 % PEG 4000

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: MASSIF-1 / Wavelength: 0.966 Å
• Detector: Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Aug 25, 2016
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.966 Å / Relative weight: 1
• Reflection: Resolution: 3.64→50.01 Å / Num. obs: 132375 / % possible obs: 99.8 % / Redundancy: 4.9 % / CC_1/2: 0.997 / R_merge(I) obs: 0.165 / R_pim(I) all: 0.08 / R_rim(I) all: 0.185 / Net I/σ(I): 7.9

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Num. unique obs	CC1/2	Rpim(I) all	Rrim(I) all	% possible all
3.64-3.7	5	1.161	6484	0.545	0.557	1.294	99.9
19.94-49.37	4.1	0.032	835	0.999	0.017	0.037	92.5

Phasing

• Phasing: Method: molecular replacement

Phasing MR

R rigid body: 0.556

	Highest resolution	Lowest resolution
Rotation	49.01 Å	3.81 Å

Processing

Software

Name	Version	Classification	NB
Aimless	0.3.11	data scaling
MOLREP	11.2.08	phasing
REFMAC	5.8.0155	refinement
PDB_EXTRACT	3.22	data extraction
XDS		data reduction

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: pdbid 4PKN

4pkn

Resolution: 3.64→50.01 Å / Cor.coef. F_o:F_c: 0.94 / Cor.coef. F_o:F_c free: 0.926 / SU B: 95.74 / SU ML: 0.584 / SU R Cruickshank DPI: 0.6798 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.676
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.256	6583	5 %	RANDOM
Rwork	0.2312	-	-	-
obs	0.2324	125728	99.69 %	-

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

Displacement parameters

B_iso max: 315.49 Ų / B_iso mean: 137.055 Ų / B_iso min: 46.42 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.94 Å2	0 Å2	0 Å2
2-	-	3.43 Å2	-0 Å2
3-	-	-	-4.37 Å2

Refinement step

Cycle: final / Resolution: 3.64→50.01 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	63403	0	462	0	63865
Biso mean	-	-	80.67	-	-
Num. residues	-	-	-	-	8571

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.019	64249
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	64776
X-RAY DIFFRACTION	r_angle_refined_deg	1.588	1.997	86704
X-RAY DIFFRACTION	r_angle_other_deg	1	3	149192
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.636	5	8486
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.151	25.95	2489
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.107	15	11953
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.619	15	378
X-RAY DIFFRACTION	r_chiral_restr	0.08	0.2	10587
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	72092
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	12068

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	32486	0.01
1	2	B	32486	0.01
2	1	A	32456	0.01
2	2	C	32456	0.01
3	1	A	32466	0.01
3	2	D	32466	0.01
4	1	A	32492	0
4	2	E	32492	0
5	1	A	32484	0.02
5	2	F	32484	0.02
6	1	A	32480	0.01
6	2	G	32480	0.01
7	1	A	32464	0.01
7	2	H	32464	0.01
8	1	A	32474	0.02
8	2	I	32474	0.02
9	1	A	32472	0.01
9	2	J	32472	0.01
10	1	A	32456	0.01
10	2	K	32456	0.01
11	1	A	32436	0.01
11	2	L	32436	0.01
12	1	A	32490	0.02
12	2	M	32490	0.02
13	1	A	32510	0.01
13	2	N	32510	0.01
14	1	B	32480	0.01
14	2	C	32480	0.01
15	1	B	32458	0.01
15	2	D	32458	0.01
16	1	B	32472	0.01
16	2	E	32472	0.01
17	1	B	32522	0.01
17	2	F	32522	0.01
18	1	B	32474	0.01
18	2	G	32474	0.01
19	1	B	32472	0.01
19	2	H	32472	0.01
20	1	B	32522	0.01
20	2	I	32522	0.01
21	1	B	32450	0.01
21	2	J	32450	0.01
22	1	B	32446	0.01
22	2	K	32446	0.01
23	1	B	32480	0.01
23	2	L	32480	0.01
24	1	B	32538	0
24	2	M	32538	0
25	1	B	32490	0.01
25	2	N	32490	0.01
26	1	C	32462	0.01
26	2	D	32462	0.01
27	1	C	32450	0.01
27	2	E	32450	0.01
28	1	C	32476	0.01
28	2	F	32476	0.01
29	1	C	32472	0.01
29	2	G	32472	0.01
30	1	C	32464	0.01
30	2	H	32464	0.01
31	1	C	32494	0.01
31	2	I	32494	0.01
32	1	C	32430	0.01
32	2	J	32430	0.01
33	1	C	32444	0.01
33	2	K	32444	0.01
34	1	C	32514	0
34	2	L	32514	0
35	1	C	32502	0.01
35	2	M	32502	0.01
36	1	C	32468	0.02
36	2	N	32468	0.02
37	1	D	32460	0.01
37	2	E	32460	0.01
38	1	D	32454	0.01
38	2	F	32454	0.01
39	1	D	32486	0.01
39	2	G	32486	0.01
40	1	D	32490	0.01
40	2	H	32490	0.01
41	1	D	32460	0.01
41	2	I	32460	0.01
42	1	D	32460	0.01
42	2	J	32460	0.01
43	1	D	32506	0.01
43	2	K	32506	0.01
44	1	D	32456	0.01
44	2	L	32456	0.01
45	1	D	32472	0.01
45	2	M	32472	0.01
46	1	D	32470	0.01
46	2	N	32470	0.01
47	1	E	32484	0.02
47	2	F	32484	0.02
48	1	E	32470	0.01
48	2	G	32470	0.01
49	1	E	32454	0.01
49	2	H	32454	0.01
50	1	E	32470	0.01
50	2	I	32470	0.01
51	1	E	32512	0.01
51	2	J	32512	0.01
52	1	E	32446	0.01
52	2	K	32446	0.01
53	1	E	32434	0.01
53	2	L	32434	0.01
54	1	E	32482	0.01
54	2	M	32482	0.01
55	1	E	32492	0.01
55	2	N	32492	0.01
56	1	F	32470	0.01
56	2	G	32470	0.01
57	1	F	32466	0.01
57	2	H	32466	0.01
58	1	F	32552	0
58	2	I	32552	0
59	1	F	32454	0.01
59	2	J	32454	0.01
60	1	F	32446	0.01
60	2	K	32446	0.01
61	1	F	32464	0.01
61	2	L	32464	0.01
62	1	F	32518	0.01
62	2	M	32518	0.01
63	1	F	32490	0.01
63	2	N	32490	0.01
64	1	G	32498	0.01
64	2	H	32498	0.01
65	1	G	32466	0.01
65	2	I	32466	0.01
66	1	G	32458	0
66	2	J	32458	0
67	1	G	32478	0.01
67	2	K	32478	0.01
68	1	G	32472	0.01
68	2	L	32472	0.01
69	1	G	32488	0.01
69	2	M	32488	0.01
70	1	G	32466	0.01
70	2	N	32466	0.01
71	1	H	32454	0.01
71	2	I	32454	0.01
72	1	H	32454	0.01
72	2	J	32454	0.01
73	1	H	32458	0.01
73	2	K	32458	0.01
74	1	H	32454	0.01
74	2	L	32454	0.01
75	1	H	32480	0.02
75	2	M	32480	0.02
76	1	H	32460	0.01
76	2	N	32460	0.01
77	1	I	32450	0.01
77	2	J	32450	0.01
78	1	I	32454	0.01
78	2	K	32454	0.01
79	1	I	32464	0.01
79	2	L	32464	0.01
80	1	I	32520	0.01
80	2	M	32520	0.01
81	1	I	32500	0.01
81	2	N	32500	0.01
82	1	J	32436	0.01
82	2	K	32436	0.01
83	1	J	32432	0.01
83	2	L	32432	0.01
84	1	J	32470	0.01
84	2	M	32470	0.01
85	1	J	32452	0.01
85	2	N	32452	0.01
86	1	K	32446	0.01
86	2	L	32446	0.01
87	1	K	32460	0.01
87	2	M	32460	0.01
88	1	K	32448	0.01
88	2	N	32448	0.01
89	1	L	32492	0.01
89	2	M	32492	0.01
90	1	L	32448	0.02
90	2	N	32448	0.02
91	1	M	32500	0.01
91	2	N	32500	0.01
92	1	1	4950	0.01
92	2	2	4950	0.01
93	1	1	4894	0.01
93	2	O	4894	0.01
94	1	1	4926	0
94	2	P	4926	0
95	1	1	4824	0
95	2	Q	4824	0
96	1	1	4834	0
96	2	R	4834	0
97	1	1	4952	0
97	2	S	4952	0
98	1	1	4962	0
98	2	T	4962	0
99	1	1	4850	0.05
99	2	U	4850	0.05
100	1	1	4920	0
100	2	V	4920	0
101	1	1	4884	0.01
101	2	W	4884	0.01
102	1	1	4958	0
102	2	X	4958	0
103	1	1	4930	0.01
103	2	Y	4930	0.01
104	1	1	4954	0
104	2	Z	4954	0
105	1	2	4896	0.02
105	2	O	4896	0.02
106	1	2	4906	0.01
106	2	P	4906	0.01
107	1	2	4810	0.01
107	2	Q	4810	0.01
108	1	2	4830	0.01
108	2	R	4830	0.01
109	1	2	4948	0.02
109	2	S	4948	0.02
110	1	2	4934	0
110	2	T	4934	0
111	1	2	4828	0.05
111	2	U	4828	0.05
112	1	2	4900	0.01
112	2	V	4900	0.01
113	1	2	4876	0
113	2	W	4876	0
114	1	2	4950	0.02
114	2	X	4950	0.02
115	1	2	4932	0.01
115	2	Y	4932	0.01
116	1	2	4946	0.02
116	2	Z	4946	0.02
117	1	O	4940	0.01
117	2	P	4940	0.01
118	1	O	4746	0.01
118	2	Q	4746	0.01
119	1	O	4834	0
119	2	R	4834	0
120	1	O	4914	0.01
120	2	S	4914	0.01
121	1	O	4880	0.01
121	2	T	4880	0.01
122	1	O	4774	0.05
122	2	U	4774	0.05
123	1	O	4894	0.01
123	2	V	4894	0.01
124	1	O	4870	0.01
124	2	W	4870	0.01
125	1	O	4914	0.01
125	2	X	4914	0.01
126	1	O	4882	0.01
126	2	Y	4882	0.01
127	1	O	4900	0.01
127	2	Z	4900	0.01
128	1	P	4768	0.01
128	2	Q	4768	0.01
129	1	P	4884	0.01
129	2	R	4884	0.01
130	1	P	4912	0.01
130	2	S	4912	0.01
131	1	P	4918	0
131	2	T	4918	0
132	1	P	4884	0.05
132	2	U	4884	0.05
133	1	P	4966	0.02
133	2	V	4966	0.02
134	1	P	4942	0.01
134	2	W	4942	0.01
135	1	P	4918	0.01
135	2	X	4918	0.01
136	1	P	4900	0.01
136	2	Y	4900	0.01
137	1	P	4914	0.01
137	2	Z	4914	0.01
138	1	Q	4686	0
138	2	R	4686	0
139	1	Q	4826	0
139	2	S	4826	0
140	1	Q	4816	0
140	2	T	4816	0
141	1	Q	4680	0.05
141	2	U	4680	0.05
142	1	Q	4760	0
142	2	V	4760	0
143	1	Q	4734	0
143	2	W	4734	0
144	1	Q	4824	0
144	2	X	4824	0
145	1	Q	4800	0.01
145	2	Y	4800	0.01
146	1	Q	4820	0.01
146	2	Z	4820	0.01
147	1	R	4838	0
147	2	S	4838	0
148	1	R	4826	0
148	2	T	4826	0
149	1	R	4804	0.03
149	2	U	4804	0.03
150	1	R	4892	0.01
150	2	V	4892	0.01
151	1	R	4870	0.01
151	2	W	4870	0.01
152	1	R	4836	0
152	2	X	4836	0
153	1	R	4836	0.01
153	2	Y	4836	0.01
154	1	R	4828	0.01
154	2	Z	4828	0.01
155	1	S	4946	0
155	2	T	4946	0
156	1	S	4832	0.05
156	2	U	4832	0.05
157	1	S	4912	0
157	2	V	4912	0
158	1	S	4890	0
158	2	W	4890	0
159	1	S	4970	0
159	2	X	4970	0
160	1	S	4932	0.01
160	2	Y	4932	0.01
161	1	S	4950	0
161	2	Z	4950	0
162	1	T	4840	0.05
162	2	U	4840	0.05
163	1	T	4904	0.01
163	2	V	4904	0.01
164	1	T	4886	0
164	2	W	4886	0
165	1	T	4946	0
165	2	X	4946	0
166	1	T	4926	0.01
166	2	Y	4926	0.01
167	1	T	4938	0
167	2	Z	4938	0
168	1	U	4874	0.05
168	2	V	4874	0.05
169	1	U	4854	0.05
169	2	W	4854	0.05
170	1	U	4834	0.05
170	2	X	4834	0.05
171	1	U	4830	0.05
171	2	Y	4830	0.05
172	1	U	4840	0.05
172	2	Z	4840	0.05
173	1	V	4970	0.02
173	2	W	4970	0.02
174	1	V	4914	0
174	2	X	4914	0
175	1	V	4902	0.02
175	2	Y	4902	0.02
176	1	V	4896	0.01
176	2	Z	4896	0.01
177	1	W	4888	0
177	2	X	4888	0
178	1	W	4880	0.01
178	2	Y	4880	0.01
179	1	W	4872	0.01
179	2	Z	4872	0.01
180	1	X	4932	0.01
180	2	Y	4932	0.01
181	1	X	4958	0.01
181	2	Z	4958	0.01
182	1	Y	4924	0.01
182	2	Z	4924	0.01

LS refinement shell

Resolution: 3.64→3.734 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.386	498	-
Rwork	0.369	9159	-
all	-	9657	-
obs	-	-	99.9 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	4.4122	-1.0038	-0.6596	4.0459	0.0565	0.4515	-0.1776	0.0483	0.2228	0.0868	0.2417	-0.6122	-0.183	0.1777	-0.0642	0.1778	-0.1449	0.1173	0.1577	-0.1035	0.4134	-0.9258	86.4452	-68.6938
2	0.8717	2.5488	0.0535	8.5036	0.1188	3.7173	-0.1143	0.2467	0.1144	-0.6496	0.1079	0.0206	0.1589	0.6567	0.0064	0.4469	-0.0518	0.3849	0.6978	-0.0805	0.9591	12.1539	76.2346	-89.7797
3	4.2239	0.3146	2.7218	5.8253	1.9441	5.7122	-0.071	-0.1415	-0.315	-0.4699	0.0686	0.0752	-0.98	-0.5048	0.0025	1.1104	-0.0512	0.544	1.0647	0.1677	1.1828	2.9553	81.6622	-119.0608
4	4.6005	1.0839	0.1459	3.4641	-0.3468	0.3574	-0.2352	-0.1506	0.2452	-0.0202	0.2024	0.1107	-0.3768	-0.1036	0.0328	0.4555	0.0757	-0.0433	0.0938	0.0483	0.2662	-35.5468	106.3514	-64.7351
5	5.4268	-4.9825	-1.1491	10.0499	-0.8535	3.7393	0.0415	0.8504	0.0556	-0.8244	-0.1353	-0.2834	-0.1221	0.2431	0.0938	0.5217	-0.2981	0.0311	0.4116	0.025	0.604	-15.849	111.2638	-82.4309
6	4.2367	-2.4789	-2.644	3.5631	2.1138	6.9282	0.1544	0.3805	0.0345	-0.5082	-0.3939	0.089	-0.0802	-0.7626	0.2396	1.5525	0.0042	0.0479	1.2304	-0.0308	0.9966	-19.0247	110.7456	-114.2132
7	2.6251	0.5223	0.6705	4.8825	0.6488	0.6596	0.0167	-0.0248	0.1086	-0.2255	-0.0825	0.3767	-0.3049	-0.5371	0.0658	0.287	0.2978	-0.2079	0.6578	0.0956	0.4988	-73.0163	92.4301	-68.3958
8	9.5568	-0.7682	0.4883	1.83	-0.277	0.1898	0.0306	1.018	0.3412	-0.8719	0.0704	0.3166	-0.1706	0.0441	-0.101	1.1783	0.0567	-0.2401	0.7683	0.1588	0.826	-61.3532	111.954	-82.7828
9	6.9932	0.0856	-3.4146	5.3373	0.8331	4.8462	0.4693	0.5694	-0.0629	-0.271	-0.5827	0.1852	0.2338	-0.6786	0.1134	1.7407	0.043	-0.2393	1.4605	-0.0386	1.1449	-56.2381	109.5445	-114.1879
10	3.1486	-1.2498	0.4319	4.0102	1.1873	1.1201	-0.0473	0.0402	0.0304	-0.0861	-0.156	0.464	0.0359	-0.7764	0.2033	0.1109	-0.1343	-0.2251	0.9947	0.0214	0.5442	-84.8493	55.1147	-77.1704
11	4.4221	4.7793	1.5626	7.5935	0.8976	3.699	-0.0819	0.4971	0.1049	-0.9952	0.1246	0.3799	-0.6942	-0.5327	-0.0427	0.7752	0.2481	-0.3633	1.1269	-0.0215	0.9017	-89.5271	77.3835	-91.351
12	5.1285	0.1781	-1.6221	9.6355	0.5765	2.6893	0.221	-0.1571	0.1921	-0.6652	-0.5881	0.6724	-0.6301	0.0103	0.3671	1.4536	-0.049	-0.2782	1.7107	-0.2077	1.3294	-78.006	80.5307	-120.6025
13	5.3236	-0.5004	0.4939	2.0638	0.7601	0.9462	-0.0532	0.0021	-0.3028	-0.084	0.0145	0.2456	0.3326	-0.4419	0.0387	0.3633	-0.307	-0.193	0.4476	0.0097	0.3062	-62.4773	22.6969	-84.1718
14	0.5283	-1.191	-0.6419	6.7839	1.0674	3.4416	0.2078	0.2341	0.2258	-0.4848	-0.0065	0.0913	-0.1382	-0.2821	-0.2012	0.4896	-0.0309	-0.2797	0.9106	-0.0357	0.7061	-79.8787	34.2334	-100.9671
15	5.6283	0.7761	-1.9843	7.8742	0.4536	2.0811	0.3614	0.088	0.6628	-0.3165	-0.7674	0.1743	0.0984	0.6669	0.406	0.9923	0.0235	-0.2694	1.7092	0.009	1.0163	-71.5415	45.1463	-128.9671
16	3.0109	0.9845	0.1051	4.6215	1.2969	1.5049	0.071	0.035	-0.2578	-0.3057	0.0658	-0.1266	0.3654	0.1018	-0.1368	0.3174	-0.0776	-0.0215	0.1272	-0.0651	0.1304	-22.4837	19.2747	-84.3799
17	8.6736	-4.0996	-0.2411	4.7663	0.2978	4.7165	-0.0512	0.6298	-0.0727	-0.7707	0.0897	0.4876	0.3616	-0.4447	-0.0385	0.795	-0.3121	-0.1511	0.4384	-0.0701	0.5008	-39.3478	14.4455	-104.7775
18	6.6101	-0.2844	2.048	4.2904	-1.7661	5.9111	0.1334	0.4778	0.1762	-0.3946	-0.0438	0.1801	-0.1281	0.2864	-0.0896	1.1741	-0.039	-0.015	1.1917	0.0985	0.8857	-38.9249	28.6122	-133.4371
19	2.7196	-0.424	-0.5567	5.4947	1.3234	0.9396	-0.0344	0.0666	0.0379	-0.0444	0.1182	-0.5772	0.0889	0.3109	-0.0838	0.1178	-0.0412	0.1837	0.2448	-0.1338	0.3512	4.9124	47.7301	-77.4062
20	7.2702	1.4662	-0.457	0.7294	-0.7234	2.7083	-0.0312	0.6043	0.344	-0.5198	0.1313	0.1381	0.0605	0.1222	-0.1001	0.9674	-0.0869	0.1635	0.5229	-0.127	0.7956	1.7299	33.3223	-99.8761
21	6.3129	4.301	2.4358	6.3828	4.421	6.6318	0.0577	1.0468	-0.2371	0.4024	0.7416	-0.746	-0.1038	-0.1676	-0.7994	1.1309	0.0219	0.1022	1.4766	0.2573	1.1705	-7.1169	46.7389	-127.4488
22	2.5303	0.0761	0.4878	5.0868	0.8487	0.9135	-0.0807	0.0417	0.0981	0.1199	0.1249	-0.6102	-0.1069	0.2905	-0.0442	0.1406	0.0551	-0.2303	0.1853	-0.1678	0.4437	4.3226	67.0734	-39.081
23	6.4153	-2.2119	-0.1586	0.8796	0.072	3.1863	-0.0574	-0.7915	-0.1381	0.3142	0.2174	0.0846	0.0611	0.1536	-0.1601	0.9316	0.0351	-0.2383	0.5409	-0.1391	0.7006	0.6278	81.4656	-16.6896
24	6.9377	-3.006	-3.3622	6.5622	3.6896	6.0039	-0.1521	-0.7651	0.073	0.226	0.4593	-0.4813	-0.1458	-0.0956	-0.3071	0.9581	0.1293	-0.1895	1.3722	0.216	1.1882	-8.2629	68.6752	11.0296
25	3.3607	-1.5596	-0.2055	4.3562	1.332	1.2297	-0.0571	0.0072	0.2038	0.2551	0.0856	-0.1491	-0.3483	0.0949	-0.0286	0.3358	0.0759	-0.0856	0.136	-0.0745	0.1763	-22.8673	95.8136	-33.0004
26	6.0685	3.1633	-0.0919	4.5534	0.4527	5.3564	0.1051	-0.7878	0.1013	0.9181	-0.042	0.5028	-0.2817	-0.5619	-0.0631	0.7643	0.3621	0.0224	0.4612	-0.0862	0.4818	-40.2463	100.8153	-13.081
27	7.0717	1.2995	-2.6298	4.2503	-2.2727	6.052	-0.0841	-0.5103	0.004	0.5715	0.1741	0.2062	0.3293	0.0811	-0.09	1.256	0.1386	-0.0515	1.1787	0.0836	0.8739	-40.4593	86.7191	15.5928
28	5.1654	0.5097	-0.1782	1.8519	0.7657	1.262	-0.1636	-0.0668	0.3661	-0.0051	0.0661	0.2979	-0.3805	-0.4223	0.0976	0.2894	0.2976	0.0651	0.3641	-0.0284	0.3324	-62.8514	92.7123	-34.2719
29	0.5196	1.5433	-0.0256	7.9366	2.4036	4.65	0.1291	-0.1932	-0.1123	0.5857	-0.0041	0.2131	0.1782	-0.5114	-0.125	0.3889	0.0827	0.1998	0.982	-0.069	0.7594	-80.9579	81.2745	-18.0679
30	3.9418	0.3021	0.6231	6.3033	-2.519	1.9606	0.0331	0.3081	-0.3639	0.8614	-0.2084	0.0221	-0.567	0.5454	0.1753	1.0658	0.0164	0.25	1.5224	-0.072	1.0964	-73.0872	70.5323	10.0681
31	2.9728	1.19	0.0316	4.1616	1.2503	0.896	-0.0865	-0.0657	0.0749	-0.0149	-0.0663	0.5996	-0.0781	-0.6702	0.1528	0.0785	0.0881	0.1583	0.9322	0.0084	0.5038	-85.4692	60.5464	-42.066
32	5.7759	-5.6609	-3.22	7.4603	1.7305	3.6434	-0.3255	-0.3883	-0.1806	0.5834	0.1996	0.2633	0.7358	-0.3718	0.1259	0.8846	-0.4026	0.3005	1.3178	0.051	0.948	-90.9202	38.283	-28.1404
33	3.8426	1.4103	-0.1594	8.1894	-2.5175	2.8189	0.0356	0.093	0.0922	-0.066	0.115	-0.0616	0.3113	0.3266	-0.1506	1.1804	0.1521	0.1603	1.3784	-0.062	1.0504	-79.3667	35.0534	1.5092
34	2.4029	-0.4151	-0.528	5.2153	1.046	0.5898	0.129	-0.0901	-0.0256	-0.0012	-0.129	0.4018	0.2275	-0.4496	-0.0001	0.2635	-0.3435	0.0288	0.6937	0.1761	0.4238	-73.7037	23.0931	-50.3778
35	8.5209	1.6076	-1.3275	2.1615	-1.2784	1.3739	-0.0433	-0.7656	-0.1437	0.7525	0.0642	0.0256	0.2051	0.0458	-0.0209	1.048	-0.0932	0.1119	0.7708	0.0659	0.7158	-62.5977	3.4487	-35.6772
36	6.8793	0.189	2.3956	4.5654	0.4267	4.5633	0.0934	-0.3656	-0.1008	-0.6336	-0.2115	0.2908	-0.725	-0.5955	0.1181	1.6228	0.0662	0.1185	1.4936	-0.0243	0.983	-58.1144	5.8428	-4.1956
37	4.3182	-1.188	-0.1861	3.542	-0.0131	0.8907	-0.0945	0.0541	-0.2637	0.056	0.1543	0.0341	0.5363	-0.2011	-0.0598	0.3642	-0.1115	-0.1124	0.0769	0.044	0.2465	-36.2397	8.8415	-53.0061
38	3.5794	3.2114	0.8122	6.7246	-0.311	4.6294	0.1702	-0.8321	-0.2513	0.9885	0.0552	-0.176	0.363	0.3551	-0.2254	0.5993	0.2027	-0.1362	0.5024	0.0425	0.6815	-17.0271	3.7446	-34.8331
39	5.2363	2.1748	2.0116	4.3928	1.3386	8.1091	0.1203	-0.0547	-0.201	0.5418	-0.2419	0.0443	0.0307	-0.6015	0.1216	1.2846	-0.1348	-0.0667	1.0901	0.0249	0.9286	-20.9265	4.4538	-3.1365
40	5.0308	0.6477	0.7625	3.5627	0.2679	0.8414	-0.0946	-0.0188	-0.1388	-0.0796	0.207	-0.3457	0.2635	0.2257	-0.1124	0.1777	0.1214	-0.1399	0.1089	-0.1103	0.2674	-1.5842	28.4396	-48.0396
41	2.7628	-2.6144	-0.7865	9.3183	-0.2227	3.8057	0.1165	-0.8102	0.062	0.6997	0.1252	-0.1103	0.0052	0.4945	-0.2417	0.3264	0.0673	-0.3648	0.5239	-0.1894	0.712	10.9104	38.4395	-26.5012
42	5.311	0.5882	-2.1371	6.2347	1.2363	6.5057	0.1983	-0.2859	0.4875	0.1327	-0.006	0.1951	0.813	-0.4958	-0.1923	0.8009	0.0124	-0.3687	1.028	0.0861	1.0066	1.103	33.4333	2.9574
43	4.0839	6.0945	-1.0072	9.9318	0.5945	6.6145	0.0518	0.2017	-0.2695	-0.478	-0.0931	-0.5613	-0.546	-0.4305	0.0413	1.3956	0.3331	0.1172	1.4384	-0.1777	1.2221	-16.0376	68.0691	-162.61
44	20.941	-1.1826	8.2646	11.3919	-6.5926	6.6008	1.4868	-1.8951	0.0067	0.0525	-0.6455	1.4883	0.4638	-0.1956	-0.8413	1.264	-0.1051	0.3083	1.1474	-0.1781	1.1747	-2.097	71.0312	-140.0394
45	0.939	-2.0635	0.3213	10.7873	-5.894	4.6223	0.0586	-0.0942	0.8785	0.6476	0.4228	-0.8731	0.0626	-0.1807	-0.4814	1.9666	0.0685	0.3542	1.3797	-0.1917	1.4546	-13.3306	89.2538	-158.464
46	4.1474	5.9953	8.262	9.0694	12.2701	16.7354	-0.0867	0.262	-0.4224	-0.0242	0.208	0.3046	-0.2106	0.3277	-0.1213	1.4845	0.1519	0.3444	1.1604	-0.0463	2.2482	-10.3842	103.4015	-135.7962
47	5.701	-0.7406	-1.5128	0.9261	-2.2802	7.9063	0.6284	-0.1565	0.7354	-0.2154	-0.024	-0.0024	0.1719	0.4848	-0.6044	2.4798	-0.0301	0.544	1.0319	0.166	1.4736	-29.319	103.1508	-156.1498
48	3.4825	-9.0005	-2.429	25.2456	11.9869	18.7894	-0.3289	-0.6742	-0.4334	0.5299	1.3559	0.5209	-0.2086	-1.1366	-1.0269	1.0107	-0.0718	-0.106	1.1519	0.266	1.4239	-41.6179	112.0406	-133.5226
49	2.1176	2.1181	-0.6403	2.2844	-1.5839	6.3113	0.2504	-0.2847	0.2314	0.2211	-0.5421	0.2801	-0.2007	0.9298	0.2918	2.4634	0.4018	0.3333	1.4168	0.1013	1.7681	-51.368	100.2767	-156.801
50	25.6731	-3.9083	9.4717	1.8305	-0.1897	5.5729	0.8492	-0.0637	0.6951	-0.7407	-0.1571	-0.1238	0.4291	-0.3665	-0.6921	1.7235	-0.1305	-0.3746	1.2711	-0.2438	1.4937	-68.503	95.1518	-137.7975
51	0.2523	1.2924	0.1911	8.0709	-1.4376	6.5937	-0.0463	0.108	0.1653	0.5892	0.1063	0.9094	-0.3125	0.1235	-0.0599	1.4238	0.1951	0.0887	1.7356	0.2584	1.6281	-62.6903	82.7555	-160.7188
52	10.0693	5.5762	-5.501	10.8907	0.1167	4.2989	1.0952	-0.4029	0.348	1.6294	-0.5672	-0.6192	-0.0746	0.0657	-0.528	1.3496	0.0659	-0.1931	1.348	-0.198	1.3037	-72.9931	64.769	-143.4709
53	1.9384	-2.4625	1.0858	4.4892	0.4652	3.3883	-0.0988	-0.1618	-0.4469	-0.1278	0.4062	0.9772	-0.2418	0.2463	-0.3075	1.5357	0.0439	0.0001	1.9224	0.1678	1.4264	-54.7855	63.08	-164.4487
54	14.6395	-2.7195	-11.3721	35.3584	-1.7319	9.2683	-0.5821	0.2428	0.6922	1.3399	1.0624	-0.3123	0.4076	-0.2995	-0.4803	1.0234	0.0272	-0.0321	1.1355	-0.0533	0.9765	-51.3833	39.7081	-151.1757
55	6.1543	2.332	-1.9745	3.0319	1.2024	2.4605	0.5367	0.0995	-0.4421	0.1468	-0.5904	0.0024	-0.2343	-0.7329	0.0537	1.4914	0.0925	-0.041	1.6134	-0.073	1.3631	-33.9658	56.8905	-165.7851
56	58.9819	-29.782	-6.9123	30.1913	-1.3547	2.4856	-0.1743	-3.0865	-0.5849	-0.4997	-0.0221	0.6598	-0.0656	1.1418	0.1964	1.2772	-0.631	-0.0448	1.6203	-0.0599	1.2252	-18.986	45.676	-147.6917
57	7.0737	-2.1385	2.1264	1.429	-0.8994	5.0616	0.0054	0.4111	0.9447	-0.0677	-0.0366	0.3942	-0.3172	-0.1533	0.0312	1.1732	0.0212	0.0191	1.3962	0.0202	1.3823	-38.4197	58.5085	47.2372
58	19.3578	7.5951	13.1282	16.4182	0.3546	21.7332	-0.1283	1.2162	0.5169	0.685	0.1691	1.691	0.1598	1.6035	-0.0407	1.1397	0.3321	-0.0834	1.1102	-0.0956	1.4431	-21.5979	69.7325	31.201
59	0.426	1.4268	-0.3544	5.1938	-0.5661	10.3605	-0.0909	0.1569	0.252	-0.3069	0.2161	0.2452	0.2035	-0.2995	-0.1252	0.9508	0.1757	0.0601	1.2948	0.0829	1.3752	-59.1634	52.8045	45.8691
60	3.9423	-1.5621	0.9233	16.5142	-4.4637	1.4021	-0.2418	-0.0636	-0.3509	-0.8926	0.3035	1.1973	0.0294	-0.3512	-0.0617	1.2502	-0.0044	-0.0064	1.3127	-0.2685	1.2634	-53.4635	75.4912	32.9473
61	0.2267	-0.2172	-0.7335	8.6133	1.2033	2.6898	-0.0943	-0.1961	0.0269	-0.9048	-0.0558	1.1761	0.5826	0.0805	0.1501	1.1246	-0.0023	-0.1318	1.6254	0.2064	1.6719	-66.6357	32.7975	41.8747
62	17.234	-9.1628	9.4174	16.128	-6.7463	5.425	1.4509	1.5876	-0.5137	-0.0563	-1.2162	0.0046	0.5777	0.9075	-0.2348	1.4757	-0.0324	0.3936	1.2127	-0.332	1.2462	-75.3935	50.6574	24.0311
63	5.517	-2.479	-0.1924	2.4004	-1.2828	8.6626	0.0659	-0.022	0.2416	0.065	-0.0409	0.1389	0.034	-0.2374	-0.025	0.968	-0.1548	-0.0214	0.829	0.1563	0.9923	-55.4805	14.8342	38.7891
64	38.9307	4.9071	1.2926	8.3112	9.3744	11.0871	1.1609	0.6577	0.0288	-0.1929	-0.4476	-0.652	-0.3421	-0.7237	-0.7134	1.3501	0.0544	0.3045	1.1024	-0.0898	1.3133	-70.6158	20.8688	19.2229
65	8.1013	2.8291	3.899	6.0371	-1.9307	4.6916	-0.1635	0.2698	0.0746	0.0487	0.2018	-0.6748	-0.0346	0.0954	-0.0383	0.9767	-0.0167	0.0137	0.9751	0.2201	0.9764	-34.1079	11.5122	38.812
66	10.1837	0.5562	-0.7217	12.7458	12.8844	16.122	-0.6609	-0.083	0.3181	0.0384	0.7429	-0.2553	0.0626	-1.2898	-0.0819	0.9265	-0.0024	0.0811	1.5883	0.168	1.2091	-44.0492	2.93	15.4305
67	0.8843	1.4402	2.9853	9.2118	2.1847	11.1681	-0.0075	0.1799	-0.1924	0.4411	0.498	-0.9396	-0.1071	0.3349	-0.4905	1.0339	-0.0842	0.0442	1.1667	-0.1752	1.2703	-18.2626	25.9007	41.5741
68	17.076	-8.9184	-11.7187	24.8992	4.5531	8.2505	-0.0914	-0.5828	1.2336	-1.6315	0.9073	0.4877	0.4251	0.198	-0.8159	1.1843	-0.2384	-0.1924	0.965	0.0334	1.0959	-12.6147	11.4818	18.7249
69	3.2164	-2.5561	-1.455	10.588	3.4567	8.1184	-0.0805	-0.0352	-0.3877	-0.3683	0.4721	-0.8774	-0.9129	-0.3865	-0.3915	1.1152	-0.0247	-0.1278	1.2015	-0.0044	1.1845	-20.3148	46.8391	45.6517
70	43.2499	-9.0982	-7.4953	10.8096	-2.5804	3.2452	1.1616	2.7166	0.5895	0.8318	-0.3556	1.3348	-0.6801	-0.5235	-0.806	1.1448	0.1146	-0.0358	0.9894	-0.081	1.2709	-4.2581	43.8506	24.3305

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 135
2	X-RAY DIFFRACTION	1	A	410 - 525
3	X-RAY DIFFRACTION	1	A	600 - 603
4	X-RAY DIFFRACTION	2	A	136 - 190
5	X-RAY DIFFRACTION	2	A	375 - 409
6	X-RAY DIFFRACTION	3	A	191 - 374
7	X-RAY DIFFRACTION	4	B	2 - 135
8	X-RAY DIFFRACTION	4	B	410 - 525
9	X-RAY DIFFRACTION	4	B	600 - 603
10	X-RAY DIFFRACTION	5	B	136 - 190
11	X-RAY DIFFRACTION	5	B	375 - 409
12	X-RAY DIFFRACTION	6	B	191 - 374
13	X-RAY DIFFRACTION	7	C	2 - 135
14	X-RAY DIFFRACTION	7	C	410 - 525
15	X-RAY DIFFRACTION	7	C	600 - 603
16	X-RAY DIFFRACTION	8	C	136 - 190
17	X-RAY DIFFRACTION	8	C	375 - 409
18	X-RAY DIFFRACTION	9	C	191 - 374
19	X-RAY DIFFRACTION	10	D	2 - 135
20	X-RAY DIFFRACTION	10	D	410 - 525
21	X-RAY DIFFRACTION	10	D	600 - 603
22	X-RAY DIFFRACTION	11	D	136 - 190
23	X-RAY DIFFRACTION	11	D	375 - 409
24	X-RAY DIFFRACTION	12	D	191 - 374
25	X-RAY DIFFRACTION	13	E	2 - 135
26	X-RAY DIFFRACTION	13	E	410 - 525
27	X-RAY DIFFRACTION	13	E	600 - 603
28	X-RAY DIFFRACTION	14	E	136 - 190
29	X-RAY DIFFRACTION	14	E	375 - 409
30	X-RAY DIFFRACTION	15	E	191 - 374
31	X-RAY DIFFRACTION	16	F	2 - 135
32	X-RAY DIFFRACTION	16	F	410 - 525
33	X-RAY DIFFRACTION	16	F	600 - 603
34	X-RAY DIFFRACTION	17	F	136 - 190
35	X-RAY DIFFRACTION	17	F	375 - 409
36	X-RAY DIFFRACTION	18	F	191 - 374
37	X-RAY DIFFRACTION	19	G	2 - 135
38	X-RAY DIFFRACTION	19	G	410 - 525
39	X-RAY DIFFRACTION	19	G	600 - 603
40	X-RAY DIFFRACTION	20	G	136 - 190
41	X-RAY DIFFRACTION	20	G	375 - 409
42	X-RAY DIFFRACTION	21	G	191 - 374
43	X-RAY DIFFRACTION	22	H	2 - 135
44	X-RAY DIFFRACTION	22	H	410 - 525
45	X-RAY DIFFRACTION	22	H	600 - 603
46	X-RAY DIFFRACTION	23	H	136 - 190
47	X-RAY DIFFRACTION	23	H	375 - 409
48	X-RAY DIFFRACTION	24	H	191 - 374
49	X-RAY DIFFRACTION	25	I	2 - 135
50	X-RAY DIFFRACTION	25	I	410 - 525
51	X-RAY DIFFRACTION	25	I	600 - 603
52	X-RAY DIFFRACTION	26	I	136 - 190
53	X-RAY DIFFRACTION	26	I	375 - 409
54	X-RAY DIFFRACTION	27	I	191 - 374
55	X-RAY DIFFRACTION	28	J	2 - 135
56	X-RAY DIFFRACTION	28	J	410 - 525
57	X-RAY DIFFRACTION	28	J	600 - 603
58	X-RAY DIFFRACTION	29	J	136 - 190
59	X-RAY DIFFRACTION	29	J	375 - 409
60	X-RAY DIFFRACTION	30	J	191 - 374
61	X-RAY DIFFRACTION	31	K	2 - 135
62	X-RAY DIFFRACTION	31	K	410 - 525
63	X-RAY DIFFRACTION	31	K	600 - 603
64	X-RAY DIFFRACTION	32	K	136 - 190
65	X-RAY DIFFRACTION	32	K	375 - 409
66	X-RAY DIFFRACTION	33	K	191 - 374
67	X-RAY DIFFRACTION	34	L	2 - 135
68	X-RAY DIFFRACTION	34	L	410 - 525
69	X-RAY DIFFRACTION	34	L	600 - 603
70	X-RAY DIFFRACTION	35	L	136 - 190
71	X-RAY DIFFRACTION	35	L	375 - 409
72	X-RAY DIFFRACTION	36	L	191 - 374
73	X-RAY DIFFRACTION	37	M	2 - 135
74	X-RAY DIFFRACTION	37	M	410 - 525
75	X-RAY DIFFRACTION	37	M	600 - 603
76	X-RAY DIFFRACTION	38	M	136 - 190
77	X-RAY DIFFRACTION	38	M	375 - 409
78	X-RAY DIFFRACTION	39	M	191 - 374
79	X-RAY DIFFRACTION	40	N	2 - 135
80	X-RAY DIFFRACTION	40	N	410 - 525
81	X-RAY DIFFRACTION	40	N	600 - 603
82	X-RAY DIFFRACTION	41	N	136 - 190
83	X-RAY DIFFRACTION	41	N	375 - 409
84	X-RAY DIFFRACTION	42	N	191 - 374
85	X-RAY DIFFRACTION	43	O	1 - 16
86	X-RAY DIFFRACTION	43	O	35 - 97
87	X-RAY DIFFRACTION	44	O	18 - 32
88	X-RAY DIFFRACTION	45	P	1 - 16
89	X-RAY DIFFRACTION	45	P	35 - 97
90	X-RAY DIFFRACTION	46	P	18 - 32
91	X-RAY DIFFRACTION	47	Q	1 - 16
92	X-RAY DIFFRACTION	47	Q	35 - 97
93	X-RAY DIFFRACTION	48	Q	18 - 32
94	X-RAY DIFFRACTION	49	R	1 - 16
95	X-RAY DIFFRACTION	49	R	35 - 97
96	X-RAY DIFFRACTION	50	R	18 - 32
97	X-RAY DIFFRACTION	51	S	1 - 16
98	X-RAY DIFFRACTION	51	S	35 - 97
99	X-RAY DIFFRACTION	52	S	18 - 32
100	X-RAY DIFFRACTION	53	T	1 - 16
101	X-RAY DIFFRACTION	53	T	35 - 97
102	X-RAY DIFFRACTION	54	T	18 - 32
103	X-RAY DIFFRACTION	55	U	1 - 16
104	X-RAY DIFFRACTION	55	U	35 - 97
105	X-RAY DIFFRACTION	56	U	18 - 32
106	X-RAY DIFFRACTION	57	V	1 - 16
107	X-RAY DIFFRACTION	57	V	35 - 97
108	X-RAY DIFFRACTION	58	V	18 - 32
109	X-RAY DIFFRACTION	59	W	1 - 16
110	X-RAY DIFFRACTION	59	W	35 - 97
111	X-RAY DIFFRACTION	60	W	18 - 32
112	X-RAY DIFFRACTION	61	X	1 - 16
113	X-RAY DIFFRACTION	61	X	35 - 97
114	X-RAY DIFFRACTION	62	X	18 - 32
115	X-RAY DIFFRACTION	63	Y	1 - 16
116	X-RAY DIFFRACTION	63	Y	35 - 97
117	X-RAY DIFFRACTION	64	Y	18 - 32
118	X-RAY DIFFRACTION	65	Z	1 - 16
119	X-RAY DIFFRACTION	65	Z	35 - 97
120	X-RAY DIFFRACTION	66	Z	18 - 32
121	X-RAY DIFFRACTION	67	1	1 - 16
122	X-RAY DIFFRACTION	67	1	35 - 97
123	X-RAY DIFFRACTION	68	1	18 - 32
124	X-RAY DIFFRACTION	69	2	1 - 16
125	X-RAY DIFFRACTION	69	2	35 - 97
126	X-RAY DIFFRACTION	70	2	18 - 32