PDB-4wsn: Crystal structure of the COP9 signalosome, a P1 crystal form

Basic information

• Entry: Database: PDB / ID: 4wsn
• Title: Crystal structure of the COP9 signalosome, a P1 crystal form
• Components: (COP9 signalosome complex subunit ...) x 8
• Keywords: SIGNALING PROTEIN / hydrolase

Function / homology

Function:

COP9 signalosome assembly / macrophage migration inhibitory factor binding / regulation of IRE1-mediated unfolded protein response / exosomal secretion / GTPase inhibitor activity / deNEDDylase activity / activation of NF-kappaB-inducing kinase activity / protein deneddylation / regulation of protein neddylation / eukaryotic translation initiation factor 3 complex / COP9 signalosome / deubiquitinase activity / protein neddylation / Hydrolases; Acting on peptide bonds (peptidases) / regulation of JNK cascade / regulation of DNA damage response, signal transduction by p53 class mediator / RHOBTB1 GTPase cycle / metal-dependent deubiquitinase activity / intercellular bridge / response to light stimulus / JNK cascade / GSK3B-mediated proteasomal degradation of PD-L1(CD274) / translation initiation factor activity / post-translational protein modification / DNA Damage Recognition in GG-NER / neuron differentiation / Formation of TC-NER Pre-Incision Complex / metallopeptidase activity / transcription corepressor activity / transcription by RNA polymerase II / Cargo recognition for clathrin-mediated endocytosis / synaptic vesicle / Neddylation / ubiquitin-dependent protein catabolic process / protein phosphorylation / transcription coactivator activity / regulation of cell cycle / nuclear speck / translation / negative regulation of cell population proliferation / negative regulation of apoptotic process / chromatin / perinuclear region of cytoplasm / negative regulation of transcription by RNA polymerase II / enzyme binding / signal transduction / positive regulation of transcription by RNA polymerase II / proteolysis / extracellular exosome / nucleoplasm / metal ion binding / nucleus / cytosol / cytoplasm

Domain/homology:

COP9 signalosome complex subunit 7, helix I / : / COP9 signalosome complex subunit 7a helix I domain / COP9 signalosome complex subunit 3-like, C-terminal helix / CSN7 helical bundle subdomain / COP9 signalosome, subunit CSN8 / COP9 signalosome complex subunit 4, helix turn helix domain / : / CSN4/RPN5/eIF3a helix turn helix domain / COP9 signalosome complex subunit 3, N-terminal helical repeats / COP9 signalosome subunit 6 / : / : / COP9 signalosome complex subunit 1, C-terminal helix / COP9 signalosome complex subunit 2, C-terminal helix / Cop9 signalosome subunit 5 C-terminal domain / Cop9 signalosome subunit 5 C-terminal domain / Eukaryotic translation initiation factor 3 subunit M eIF3m/COP9 signalosome complex subunit 7 COPS7 / : / : / : / PSMD12/CSN4, N-terminal / 26S proteasome regulatory subunit Rpn7/COP9 signalosome complex subunit 1 / 26S proteasome regulatory subunit Rpn7, N-terminal / 26S proteasome subunit RPN7 / 26S Proteasome non-ATPase regulatory subunit 12/COP9 signalosome complex subunit 4 / PCI/PINT associated module / CSN8/PSMD8/EIF3K / CSN8/PSMD8/EIF3K family / Rpn11/EIF3F, C-terminal / Maintenance of mitochondrial structure and function / motif in proteasome subunits, Int-6, Nip-1 and TRIP-15 / : / PCI domain / Proteasome component (PCI) domain / PCI domain profile. / JAB1/Mov34/MPN/PAD-1 ubiquitin protease / JAB/MPN domain / JAB1/MPN/MOV34 metalloenzyme domain / MPN domain / MPN domain profile. / Tetratricopeptide-like helical domain superfamily / Winged helix DNA-binding domain superfamily / Winged helix-like DNA-binding domain superfamily

Component:

COP9 signalosome complex subunit 2 / COP9 signalosome complex subunit 1 / COP9 signalosome complex subunit 6 / COP9 signalosome complex subunit 5 / COP9 signalosome complex subunit 8 / COP9 signalosome complex subunit 4 / COP9 signalosome complex subunit 7a / COP9 signalosome complex subunit 3

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 5.5 Å
• Authors: Bunker, R.D. / Lingaraju, G.M. / Thoma, N.H.
• Citation: Journal: Nature / Year: 2016; Title: Cullin-RING ubiquitin E3 ligase regulation by the COP9 signalosome.; Authors: Simone Cavadini / Eric S Fischer / Richard D Bunker / Alessandro Potenza / Gondichatnahalli M Lingaraju / Kenneth N Goldie / Weaam I Mohamed / Mahamadou Faty / Georg Petzold / Rohan E J Beckwith / Ritesh B Tichkule / Ulrich Hassiepen / Wassim Abdulrahman / Radosav S Pantelic / Syota Matsumoto / Kaoru Sugasawa / Henning Stahlberg / Nicolas H Thomä / ; Abstract: The cullin-RING ubiquitin E3 ligase (CRL) family comprises over 200 members in humans. The COP9 signalosome complex (CSN) regulates CRLs by removing their ubiquitin-like activator NEDD8. The CUL4A-RBX1-DDB1-DDB2 complex (CRL4A(DDB2)) monitors the genome for ultraviolet-light-induced DNA damage. CRL4A(DBB2) is inactive in the absence of damaged DNA and requires CSN to regulate the repair process. The structural basis of CSN binding to CRL4A(DDB2) and the principles of CSN activation are poorly understood. Here we present cryo-electron microscopy structures for CSN in complex with neddylated CRL4A ligases to 6.4 Å resolution. The CSN conformers defined by cryo-electron microscopy and a novel apo-CSN crystal structure indicate an induced-fit mechanism that drives CSN activation by neddylated CRLs. We find that CSN and a substrate cannot bind simultaneously to CRL4A, favouring a deneddylated, inactive state for substrate-free CRL4 complexes. These architectural and regulatory principles appear conserved across CRL families, allowing global regulation by CSN.

History

Deposition	Oct 28, 2014	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Dec 23, 2015	Provider: repository / Type: Initial release
Revision 1.1	Apr 6, 2016	Group: Database references
Revision 1.2	Apr 13, 2016	Group: Database references
Revision 1.3	Mar 27, 2019	Group: Data collection / Source and taxonomy / Category: entity_src_gen Item: _entity_src_gen.pdbx_host_org_cell_line / _entity_src_gen.pdbx_host_org_strain
Revision 1.4	Jan 10, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: COP9 signalosome complex subunit 1

B: COP9 signalosome complex subunit 2

C: COP9 signalosome complex subunit 3

D: COP9 signalosome complex subunit 4

E: COP9 signalosome complex subunit 5

F: COP9 signalosome complex subunit 6

G: COP9 signalosome complex subunit 7a

H: COP9 signalosome complex subunit 8

I: COP9 signalosome complex subunit 1

J: COP9 signalosome complex subunit 2

K: COP9 signalosome complex subunit 3

L: COP9 signalosome complex subunit 4

M: COP9 signalosome complex subunit 5

N: COP9 signalosome complex subunit 6

O: COP9 signalosome complex subunit 7a

P: COP9 signalosome complex subunit 8

Q: COP9 signalosome complex subunit 1

R: COP9 signalosome complex subunit 2

S: COP9 signalosome complex subunit 3

T: COP9 signalosome complex subunit 4

U: COP9 signalosome complex subunit 5

V: COP9 signalosome complex subunit 6

W: COP9 signalosome complex subunit 7a

X: COP9 signalosome complex subunit 8

Y: COP9 signalosome complex subunit 1

Z: COP9 signalosome complex subunit 2

a: COP9 signalosome complex subunit 3

b: COP9 signalosome complex subunit 4

c: COP9 signalosome complex subunit 5

d: COP9 signalosome complex subunit 6

e: COP9 signalosome complex subunit 7a

f: COP9 signalosome complex subunit 8

g: COP9 signalosome complex subunit 1

h: COP9 signalosome complex subunit 2

i: COP9 signalosome complex subunit 3

j: COP9 signalosome complex subunit 4

k: COP9 signalosome complex subunit 5

l: COP9 signalosome complex subunit 6

m: COP9 signalosome complex subunit 7a

n: COP9 signalosome complex subunit 8

o: COP9 signalosome complex subunit 1

p: COP9 signalosome complex subunit 2

q: COP9 signalosome complex subunit 3

r: COP9 signalosome complex subunit 4

s: COP9 signalosome complex subunit 5

t: COP9 signalosome complex subunit 6

u: COP9 signalosome complex subunit 7a

v: COP9 signalosome complex subunit 8

hetero molecules

Summary:

• 1.94 MDa, 48 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	1,935,486	54
Polymers	1,935,093	48
Non-polymers	392	6
Water	0	0

1

A: COP9 signalosome complex subunit 1

B: COP9 signalosome complex subunit 2

C: COP9 signalosome complex subunit 3

D: COP9 signalosome complex subunit 4

E: COP9 signalosome complex subunit 5

F: COP9 signalosome complex subunit 6

G: COP9 signalosome complex subunit 7a

H: COP9 signalosome complex subunit 8

hetero molecules

Summary:

• defined by author&software
• 323 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	322,581	9
Polymers	322,516	8
Non-polymers	65	1
Water	0

Symmetry operations:

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

Calculated values:

Buried area	37230 Å2
ΔGint	-257 kcal/mol
Surface area	121770 Å2
Method	PISA

2

I: COP9 signalosome complex subunit 1

J: COP9 signalosome complex subunit 2

K: COP9 signalosome complex subunit 3

L: COP9 signalosome complex subunit 4

M: COP9 signalosome complex subunit 5

N: COP9 signalosome complex subunit 6

O: COP9 signalosome complex subunit 7a

P: COP9 signalosome complex subunit 8

hetero molecules

Summary:

• defined by author&software
• 323 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	322,581	9
Polymers	322,516	8
Non-polymers	65	1
Water	0

Symmetry operations:

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

Calculated values:

Buried area	37070 Å2
ΔGint	-256 kcal/mol
Surface area	121810 Å2
Method	PISA

3

Q: COP9 signalosome complex subunit 1

R: COP9 signalosome complex subunit 2

S: COP9 signalosome complex subunit 3

T: COP9 signalosome complex subunit 4

U: COP9 signalosome complex subunit 5

V: COP9 signalosome complex subunit 6

W: COP9 signalosome complex subunit 7a

X: COP9 signalosome complex subunit 8

hetero molecules

Summary:

• defined by author&software
• 323 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	322,581	9
Polymers	322,516	8
Non-polymers	65	1
Water	0

Symmetry operations:

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

Calculated values:

Buried area	37320 Å2
ΔGint	-259 kcal/mol
Surface area	121690 Å2
Method	PISA

4

Y: COP9 signalosome complex subunit 1

Z: COP9 signalosome complex subunit 2

a: COP9 signalosome complex subunit 3

b: COP9 signalosome complex subunit 4

c: COP9 signalosome complex subunit 5

d: COP9 signalosome complex subunit 6

e: COP9 signalosome complex subunit 7a

f: COP9 signalosome complex subunit 8

hetero molecules

Summary:

• defined by author&software
• 323 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	322,581	9
Polymers	322,516	8
Non-polymers	65	1
Water	0

Symmetry operations:

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

Calculated values:

Buried area	37060 Å2
ΔGint	-255 kcal/mol
Surface area	121730 Å2
Method	PISA

5

g: COP9 signalosome complex subunit 1

h: COP9 signalosome complex subunit 2

i: COP9 signalosome complex subunit 3

j: COP9 signalosome complex subunit 4

k: COP9 signalosome complex subunit 5

l: COP9 signalosome complex subunit 6

m: COP9 signalosome complex subunit 7a

n: COP9 signalosome complex subunit 8

hetero molecules

Summary:

• defined by author&software
• 323 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	322,581	9
Polymers	322,516	8
Non-polymers	65	1
Water	0

Symmetry operations:

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

Calculated values:

Buried area	37410 Å2
ΔGint	-256 kcal/mol
Surface area	121410 Å2
Method	PISA

6

o: COP9 signalosome complex subunit 1

p: COP9 signalosome complex subunit 2

q: COP9 signalosome complex subunit 3

r: COP9 signalosome complex subunit 4

s: COP9 signalosome complex subunit 5

t: COP9 signalosome complex subunit 6

u: COP9 signalosome complex subunit 7a

v: COP9 signalosome complex subunit 8

hetero molecules

Summary:

• defined by author&software
• 323 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	322,581	9
Polymers	322,516	8
Non-polymers	65	1
Water	0

Symmetry operations:

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

Calculated values:

Buried area	37560 Å2
ΔGint	-258 kcal/mol
Surface area	121280 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	150.638, 150.983, 336.720
Angle α, β, γ (deg.)	92.340, 92.620, 119.880
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details (eV)
1	1	A
2	1	I
1	2	A
2	2	Q
1	3	A
2	3	Y
1	4	A
2	4	g
1	5	A
2	5	o
1	6	B
2	6	J
1	7	B
2	7	R
1	8	B
2	8	Z
1	9	B
2	9	h
1	10	B
2	10	p
1	11	C
2	11	K
1	12	C
2	12	S
1	13	C
2	13	a
1	14	C
2	14	i
1	15	C
2	15	q
1	16	D
2	16	L
1	17	D
2	17	T
1	18	D
2	18	b
1	19	D
2	19	j
1	20	D
2	20	r
1	21	E
2	21	M
1	22	E
2	22	U
1	23	E
2	23	c
1	24	E
2	24	k
1	25	E
2	25	s
1	26	F
2	26	N
1	27	F
2	27	V
1	28	F
2	28	d
1	29	F
2	29	l
1	30	F
2	30	t
1	31	G
2	31	O
1	32	G
2	32	W
1	33	G
2	33	e
1	34	G
2	34	m
1	35	G
2	35	u
1	36	H
2	36	P
1	37	H
2	37	X
1	38	H
2	38	f
1	39	H
2	39	n
1	40	H
2	40	v
1	41	I
2	41	Q
1	42	I
2	42	Y
1	43	I
2	43	g
1	44	I
2	44	o
1	45	J
2	45	R
1	46	J
2	46	Z
1	47	J
2	47	h
1	48	J
2	48	p
1	49	K
2	49	S
1	50	K
2	50	a
1	51	K
2	51	i
1	52	K
2	52	q
1	53	L
2	53	T
1	54	L
2	54	b
1	55	L
2	55	j
1	56	L
2	56	r
1	57	M
2	57	U
1	58	M
2	58	c
1	59	M
2	59	k
1	60	M
2	60	s
1	61	N
2	61	V
1	62	N
2	62	d
1	63	N
2	63	l
1	64	N
2	64	t
1	65	O
2	65	W
1	66	O
2	66	e
1	67	O
2	67	m
1	68	O
2	68	u
1	69	P
2	69	X
1	70	P
2	70	f
1	71	P
2	71	n
1	72	P
2	72	v
1	73	Q
2	73	Y
1	74	Q
2	74	g
1	75	Q
2	75	o
1	76	R
2	76	Z
1	77	R
2	77	h
1	78	R
2	78	p
1	79	S
2	79	a
1	80	S
2	80	i
1	81	S
2	81	q
1	82	T
2	82	b
1	83	T
2	83	j
1	84	T
2	84	r
1	85	U
2	85	c
1	86	U
2	86	k
1	87	U
2	87	s
1	88	V
2	88	d
1	89	V
2	89	l
1	90	V
2	90	t
1	91	W
2	91	e
1	92	W
2	92	m
1	93	W
2	93	u
1	94	X
2	94	f
1	95	X
2	95	n
1	96	X
2	96	v
1	97	Y
2	97	g
1	98	Y
2	98	o
1	99	Z
2	99	h
1	100	Z
2	100	p
1	101	a
2	101	i
1	102	a
2	102	q
1	103	b
2	103	j
1	104	b
2	104	r
1	105	c
2	105	k
1	106	c
2	106	s
1	107	d
2	107	l
1	108	d
2	108	t
1	109	e
2	109	m
1	110	e
2	110	u
1	111	f
2	111	n
1	112	f
2	112	v
1	113	g
2	113	o
1	114	h
2	114	p
1	115	i
2	115	q
1	116	j
2	116	r
1	117	k
2	117	s
1	118	l
2	118	t
1	119	m
2	119	u
1	120	n
2	120	v

NCS domain segments:

Component-ID: _ / Refine code: _

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	VAL	VAL	PRO	PRO	A	A	77 - 505	30 - 458
2	1	VAL	VAL	PRO	PRO	I	I	77 - 505	30 - 458
1	2	VAL	VAL	PRO	PRO	A	A	77 - 505	30 - 458
2	2	VAL	VAL	PRO	PRO	Q	Q	77 - 505	30 - 458
1	3	VAL	VAL	PRO	PRO	A	A	77 - 505	30 - 458
2	3	VAL	VAL	PRO	PRO	Y	Y	77 - 505	30 - 458
1	4	VAL	VAL	PRO	PRO	A	A	77 - 505	30 - 458
2	4	VAL	VAL	PRO	PRO	g	GA	77 - 505	30 - 458
1	5	VAL	VAL	PRO	PRO	A	A	77 - 505	30 - 458
2	5	VAL	VAL	PRO	PRO	o	OA	77 - 505	30 - 458
1	6	VAL	VAL	ALA	ALA	B	B	30 - 443	34 - 447
2	6	VAL	VAL	ALA	ALA	J	J	30 - 443	34 - 447
1	7	VAL	VAL	ALA	ALA	B	B	30 - 443	34 - 447
2	7	VAL	VAL	ALA	ALA	R	R	30 - 443	34 - 447
1	8	VAL	VAL	ALA	ALA	B	B	30 - 443	34 - 447
2	8	VAL	VAL	ALA	ALA	Z	Z	30 - 443	34 - 447
1	9	VAL	VAL	ALA	ALA	B	B	30 - 443	34 - 447
2	9	VAL	VAL	ALA	ALA	h	HA	30 - 443	34 - 447
1	10	VAL	VAL	ALA	ALA	B	B	30 - 443	34 - 447
2	10	VAL	VAL	ALA	ALA	p	PA	30 - 443	34 - 447
1	11	SER	SER	PHE	PHE	C	C	3 - 403	7 - 407
2	11	SER	SER	PHE	PHE	K	K	3 - 403	7 - 407
1	12	SER	SER	PHE	PHE	C	C	3 - 403	7 - 407
2	12	SER	SER	PHE	PHE	S	S	3 - 403	7 - 407
1	13	SER	SER	PHE	PHE	C	C	3 - 403	7 - 407
2	13	SER	SER	PHE	PHE	a	AA	3 - 403	7 - 407
1	14	SER	SER	PHE	PHE	C	C	3 - 403	7 - 407
2	14	SER	SER	PHE	PHE	i	IA	3 - 403	7 - 407
1	15	SER	SER	PHE	PHE	C	C	3 - 403	7 - 407
2	15	SER	SER	PHE	PHE	q	QA	3 - 403	7 - 407
1	16	MET	MET	GLN	GLN	D	D	1 - 406	5 - 410
2	16	MET	MET	GLN	GLN	L	L	1 - 406	5 - 410
1	17	MET	MET	GLN	GLN	D	D	1 - 406	5 - 410
2	17	MET	MET	GLN	GLN	T	T	1 - 406	5 - 410
1	18	MET	MET	GLN	GLN	D	D	1 - 406	5 - 410
2	18	MET	MET	GLN	GLN	b	BA	1 - 406	5 - 410
1	19	MET	MET	GLN	GLN	D	D	1 - 406	5 - 410
2	19	MET	MET	GLN	GLN	j	JA	1 - 406	5 - 410
1	20	MET	MET	GLN	GLN	D	D	1 - 406	5 - 410
2	20	MET	MET	GLN	GLN	r	RA	1 - 406	5 - 410
1	21	SER	SER	ILE	ILE	E	E	24 - 333	15 - 324
2	21	SER	SER	ILE	ILE	M	M	24 - 333	15 - 324
1	22	SER	SER	ILE	ILE	E	E	24 - 333	15 - 324
2	22	SER	SER	ILE	ILE	U	U	24 - 333	15 - 324
1	23	SER	SER	ILE	ILE	E	E	24 - 333	15 - 324
2	23	SER	SER	ILE	ILE	c	CA	24 - 333	15 - 324
1	24	SER	SER	ILE	ILE	E	E	24 - 333	15 - 324
2	24	SER	SER	ILE	ILE	k	KA	24 - 333	15 - 324
1	25	SER	SER	ILE	ILE	E	E	24 - 333	15 - 324
2	25	SER	SER	ILE	ILE	s	SA	24 - 333	15 - 324
1	26	SER	SER	GLN	GLN	F	F	29 - 316	33 - 320
2	26	SER	SER	GLN	GLN	N	N	29 - 316	33 - 320
1	27	SER	SER	GLN	GLN	F	F	29 - 316	33 - 320
2	27	SER	SER	GLN	GLN	V	V	29 - 316	33 - 320
1	28	SER	SER	GLN	GLN	F	F	29 - 316	33 - 320
2	28	SER	SER	GLN	GLN	d	DA	29 - 316	33 - 320
1	29	SER	SER	GLN	GLN	F	F	29 - 316	33 - 320
2	29	SER	SER	GLN	GLN	l	LA	29 - 316	33 - 320
1	30	SER	SER	GLN	GLN	F	F	29 - 316	33 - 320
2	30	SER	SER	GLN	GLN	t	TA	29 - 316	33 - 320
1	31	THR	THR	ASN	ASN	G	G	8 - 215	12 - 219
2	31	THR	THR	ASN	ASN	O	O	8 - 215	12 - 219
1	32	THR	THR	ASN	ASN	G	G	8 - 215	12 - 219
2	32	THR	THR	ASN	ASN	W	W	8 - 215	12 - 219
1	33	THR	THR	ASN	ASN	G	G	8 - 215	12 - 219
2	33	THR	THR	ASN	ASN	e	EA	8 - 215	12 - 219
1	34	THR	THR	ASN	ASN	G	G	8 - 215	12 - 219
2	34	THR	THR	ASN	ASN	m	MA	8 - 215	12 - 219
1	35	THR	THR	ASN	ASN	G	G	8 - 215	12 - 219
2	35	THR	THR	ASN	ASN	u	UA	8 - 215	12 - 219
1	36	PHE	PHE	ASN	ASN	H	H	11 - 209	15 - 213
2	36	PHE	PHE	ASN	ASN	P	P	11 - 209	15 - 213
1	37	PHE	PHE	ASN	ASN	H	H	11 - 209	15 - 213
2	37	PHE	PHE	ASN	ASN	X	X	11 - 209	15 - 213
1	38	PHE	PHE	ASN	ASN	H	H	11 - 209	15 - 213
2	38	PHE	PHE	ASN	ASN	f	FA	11 - 209	15 - 213
1	39	PHE	PHE	ASN	ASN	H	H	11 - 209	15 - 213
2	39	PHE	PHE	ASN	ASN	n	NA	11 - 209	15 - 213
1	40	PHE	PHE	ASN	ASN	H	H	11 - 209	15 - 213
2	40	PHE	PHE	ASN	ASN	v	VA	11 - 209	15 - 213
1	41	VAL	VAL	PRO	PRO	I	I	77 - 505	30 - 458
2	41	VAL	VAL	PRO	PRO	Q	Q	77 - 505	30 - 458
1	42	VAL	VAL	PRO	PRO	I	I	77 - 505	30 - 458
2	42	VAL	VAL	PRO	PRO	Y	Y	77 - 505	30 - 458
1	43	VAL	VAL	PRO	PRO	I	I	77 - 505	30 - 458
2	43	VAL	VAL	PRO	PRO	g	GA	77 - 505	30 - 458
1	44	VAL	VAL	PRO	PRO	I	I	77 - 505	30 - 458
2	44	VAL	VAL	PRO	PRO	o	OA	77 - 505	30 - 458
1	45	VAL	VAL	ALA	ALA	J	J	30 - 443	34 - 447
2	45	VAL	VAL	ALA	ALA	R	R	30 - 443	34 - 447
1	46	VAL	VAL	ALA	ALA	J	J	30 - 443	34 - 447
2	46	VAL	VAL	ALA	ALA	Z	Z	30 - 443	34 - 447
1	47	VAL	VAL	ALA	ALA	J	J	30 - 443	34 - 447
2	47	VAL	VAL	ALA	ALA	h	HA	30 - 443	34 - 447
1	48	VAL	VAL	ALA	ALA	J	J	30 - 443	34 - 447
2	48	VAL	VAL	ALA	ALA	p	PA	30 - 443	34 - 447
1	49	SER	SER	PHE	PHE	K	K	3 - 403	7 - 407
2	49	SER	SER	PHE	PHE	S	S	3 - 403	7 - 407
1	50	SER	SER	PHE	PHE	K	K	3 - 403	7 - 407
2	50	SER	SER	PHE	PHE	a	AA	3 - 403	7 - 407
1	51	SER	SER	PHE	PHE	K	K	3 - 403	7 - 407
2	51	SER	SER	PHE	PHE	i	IA	3 - 403	7 - 407
1	52	SER	SER	PHE	PHE	K	K	3 - 403	7 - 407
2	52	SER	SER	PHE	PHE	q	QA	3 - 403	7 - 407
1	53	MET	MET	GLN	GLN	L	L	1 - 406	5 - 410
2	53	MET	MET	GLN	GLN	T	T	1 - 406	5 - 410
1	54	MET	MET	GLN	GLN	L	L	1 - 406	5 - 410
2	54	MET	MET	GLN	GLN	b	BA	1 - 406	5 - 410
1	55	MET	MET	GLN	GLN	L	L	1 - 406	5 - 410
2	55	MET	MET	GLN	GLN	j	JA	1 - 406	5 - 410
1	56	MET	MET	GLN	GLN	L	L	1 - 406	5 - 410
2	56	MET	MET	GLN	GLN	r	RA	1 - 406	5 - 410
1	57	SER	SER	ILE	ILE	M	M	24 - 333	15 - 324
2	57	SER	SER	ILE	ILE	U	U	24 - 333	15 - 324
1	58	SER	SER	ILE	ILE	M	M	24 - 333	15 - 324
2	58	SER	SER	ILE	ILE	c	CA	24 - 333	15 - 324
1	59	SER	SER	ILE	ILE	M	M	24 - 333	15 - 324
2	59	SER	SER	ILE	ILE	k	KA	24 - 333	15 - 324
1	60	SER	SER	ILE	ILE	M	M	24 - 333	15 - 324
2	60	SER	SER	ILE	ILE	s	SA	24 - 333	15 - 324
1	61	SER	SER	GLN	GLN	N	N	29 - 316	33 - 320
2	61	SER	SER	GLN	GLN	V	V	29 - 316	33 - 320
1	62	SER	SER	GLN	GLN	N	N	29 - 316	33 - 320
2	62	SER	SER	GLN	GLN	d	DA	29 - 316	33 - 320
1	63	SER	SER	GLN	GLN	N	N	29 - 316	33 - 320
2	63	SER	SER	GLN	GLN	l	LA	29 - 316	33 - 320
1	64	SER	SER	GLN	GLN	N	N	29 - 316	33 - 320
2	64	SER	SER	GLN	GLN	t	TA	29 - 316	33 - 320
1	65	THR	THR	ASN	ASN	O	O	8 - 215	12 - 219
2	65	THR	THR	ASN	ASN	W	W	8 - 215	12 - 219
1	66	THR	THR	ASN	ASN	O	O	8 - 215	12 - 219
2	66	THR	THR	ASN	ASN	e	EA	8 - 215	12 - 219
1	67	THR	THR	ASN	ASN	O	O	8 - 215	12 - 219
2	67	THR	THR	ASN	ASN	m	MA	8 - 215	12 - 219
1	68	THR	THR	ASN	ASN	O	O	8 - 215	12 - 219
2	68	THR	THR	ASN	ASN	u	UA	8 - 215	12 - 219
1	69	PHE	PHE	ASN	ASN	P	P	11 - 209	15 - 213
2	69	PHE	PHE	ASN	ASN	X	X	11 - 209	15 - 213
1	70	PHE	PHE	ASN	ASN	P	P	11 - 209	15 - 213
2	70	PHE	PHE	ASN	ASN	f	FA	11 - 209	15 - 213
1	71	PHE	PHE	ASN	ASN	P	P	11 - 209	15 - 213
2	71	PHE	PHE	ASN	ASN	n	NA	11 - 209	15 - 213
1	72	PHE	PHE	ASN	ASN	P	P	11 - 209	15 - 213
2	72	PHE	PHE	ASN	ASN	v	VA	11 - 209	15 - 213
1	73	VAL	VAL	PRO	PRO	Q	Q	77 - 505	30 - 458
2	73	VAL	VAL	PRO	PRO	Y	Y	77 - 505	30 - 458
1	74	VAL	VAL	PRO	PRO	Q	Q	77 - 505	30 - 458
2	74	VAL	VAL	PRO	PRO	g	GA	77 - 505	30 - 458
1	75	VAL	VAL	PRO	PRO	Q	Q	77 - 505	30 - 458
2	75	VAL	VAL	PRO	PRO	o	OA	77 - 505	30 - 458
1	76	VAL	VAL	ALA	ALA	R	R	30 - 443	34 - 447
2	76	VAL	VAL	ALA	ALA	Z	Z	30 - 443	34 - 447
1	77	VAL	VAL	ALA	ALA	R	R	30 - 443	34 - 447
2	77	VAL	VAL	ALA	ALA	h	HA	30 - 443	34 - 447
1	78	VAL	VAL	ALA	ALA	R	R	30 - 443	34 - 447
2	78	VAL	VAL	ALA	ALA	p	PA	30 - 443	34 - 447
1	79	SER	SER	PHE	PHE	S	S	3 - 403	7 - 407
2	79	SER	SER	PHE	PHE	a	AA	3 - 403	7 - 407
1	80	SER	SER	PHE	PHE	S	S	3 - 403	7 - 407
2	80	SER	SER	PHE	PHE	i	IA	3 - 403	7 - 407
1	81	SER	SER	PHE	PHE	S	S	3 - 403	7 - 407
2	81	SER	SER	PHE	PHE	q	QA	3 - 403	7 - 407
1	82	MET	MET	GLN	GLN	T	T	1 - 406	5 - 410
2	82	MET	MET	GLN	GLN	b	BA	1 - 406	5 - 410
1	83	MET	MET	GLN	GLN	T	T	1 - 406	5 - 410
2	83	MET	MET	GLN	GLN	j	JA	1 - 406	5 - 410
1	84	MET	MET	GLN	GLN	T	T	1 - 406	5 - 410
2	84	MET	MET	GLN	GLN	r	RA	1 - 406	5 - 410
1	85	SER	SER	ILE	ILE	U	U	24 - 333	15 - 324
2	85	SER	SER	ILE	ILE	c	CA	24 - 333	15 - 324
1	86	SER	SER	ILE	ILE	U	U	24 - 333	15 - 324
2	86	SER	SER	ILE	ILE	k	KA	24 - 333	15 - 324
1	87	SER	SER	ILE	ILE	U	U	24 - 333	15 - 324
2	87	SER	SER	ILE	ILE	s	SA	24 - 333	15 - 324
1	88	SER	SER	GLN	GLN	V	V	29 - 316	33 - 320
2	88	SER	SER	GLN	GLN	d	DA	29 - 316	33 - 320
1	89	SER	SER	GLN	GLN	V	V	29 - 316	33 - 320
2	89	SER	SER	GLN	GLN	l	LA	29 - 316	33 - 320
1	90	SER	SER	GLN	GLN	V	V	29 - 316	33 - 320
2	90	SER	SER	GLN	GLN	t	TA	29 - 316	33 - 320
1	91	THR	THR	ASN	ASN	W	W	8 - 215	12 - 219
2	91	THR	THR	ASN	ASN	e	EA	8 - 215	12 - 219
1	92	THR	THR	ASN	ASN	W	W	8 - 215	12 - 219
2	92	THR	THR	ASN	ASN	m	MA	8 - 215	12 - 219
1	93	THR	THR	ASN	ASN	W	W	8 - 215	12 - 219
2	93	THR	THR	ASN	ASN	u	UA	8 - 215	12 - 219
1	94	PHE	PHE	ASN	ASN	X	X	11 - 209	15 - 213
2	94	PHE	PHE	ASN	ASN	f	FA	11 - 209	15 - 213
1	95	PHE	PHE	ASN	ASN	X	X	11 - 209	15 - 213
2	95	PHE	PHE	ASN	ASN	n	NA	11 - 209	15 - 213
1	96	PHE	PHE	ASN	ASN	X	X	11 - 209	15 - 213
2	96	PHE	PHE	ASN	ASN	v	VA	11 - 209	15 - 213
1	97	VAL	VAL	PRO	PRO	Y	Y	77 - 505	30 - 458
2	97	VAL	VAL	PRO	PRO	g	GA	77 - 505	30 - 458
1	98	VAL	VAL	PRO	PRO	Y	Y	77 - 505	30 - 458
2	98	VAL	VAL	PRO	PRO	o	OA	77 - 505	30 - 458
1	99	VAL	VAL	ALA	ALA	Z	Z	30 - 443	34 - 447
2	99	VAL	VAL	ALA	ALA	h	HA	30 - 443	34 - 447
1	100	VAL	VAL	ALA	ALA	Z	Z	30 - 443	34 - 447
2	100	VAL	VAL	ALA	ALA	p	PA	30 - 443	34 - 447
1	101	SER	SER	PHE	PHE	a	AA	3 - 403	7 - 407
2	101	SER	SER	PHE	PHE	i	IA	3 - 403	7 - 407
1	102	SER	SER	PHE	PHE	a	AA	3 - 403	7 - 407
2	102	SER	SER	PHE	PHE	q	QA	3 - 403	7 - 407
1	103	MET	MET	GLN	GLN	b	BA	1 - 406	5 - 410
2	103	MET	MET	GLN	GLN	j	JA	1 - 406	5 - 410
1	104	MET	MET	GLN	GLN	b	BA	1 - 406	5 - 410
2	104	MET	MET	GLN	GLN	r	RA	1 - 406	5 - 410
1	105	SER	SER	ILE	ILE	c	CA	24 - 333	15 - 324
2	105	SER	SER	ILE	ILE	k	KA	24 - 333	15 - 324
1	106	SER	SER	ILE	ILE	c	CA	24 - 333	15 - 324
2	106	SER	SER	ILE	ILE	s	SA	24 - 333	15 - 324
1	107	SER	SER	GLN	GLN	d	DA	29 - 316	33 - 320
2	107	SER	SER	GLN	GLN	l	LA	29 - 316	33 - 320
1	108	SER	SER	GLN	GLN	d	DA	29 - 316	33 - 320
2	108	SER	SER	GLN	GLN	t	TA	29 - 316	33 - 320
1	109	THR	THR	ASN	ASN	e	EA	8 - 215	12 - 219
2	109	THR	THR	ASN	ASN	m	MA	8 - 215	12 - 219
1	110	THR	THR	ASN	ASN	e	EA	8 - 215	12 - 219
2	110	THR	THR	ASN	ASN	u	UA	8 - 215	12 - 219
1	111	PHE	PHE	ASN	ASN	f	FA	11 - 209	15 - 213
2	111	PHE	PHE	ASN	ASN	n	NA	11 - 209	15 - 213
1	112	PHE	PHE	ASN	ASN	f	FA	11 - 209	15 - 213
2	112	PHE	PHE	ASN	ASN	v	VA	11 - 209	15 - 213
1	113	VAL	VAL	PRO	PRO	g	GA	77 - 505	30 - 458
2	113	VAL	VAL	PRO	PRO	o	OA	77 - 505	30 - 458
1	114	VAL	VAL	ALA	ALA	h	HA	30 - 443	34 - 447
2	114	VAL	VAL	ALA	ALA	p	PA	30 - 443	34 - 447
1	115	SER	SER	PHE	PHE	i	IA	3 - 403	7 - 407
2	115	SER	SER	PHE	PHE	q	QA	3 - 403	7 - 407
1	116	MET	MET	GLN	GLN	j	JA	1 - 406	5 - 410
2	116	MET	MET	GLN	GLN	r	RA	1 - 406	5 - 410
1	117	SER	SER	ILE	ILE	k	KA	24 - 333	15 - 324
2	117	SER	SER	ILE	ILE	s	SA	24 - 333	15 - 324
1	118	SER	SER	GLN	GLN	l	LA	29 - 316	33 - 320
2	118	SER	SER	GLN	GLN	t	TA	29 - 316	33 - 320
1	119	THR	THR	ASN	ASN	m	MA	8 - 215	12 - 219
2	119	THR	THR	ASN	ASN	u	UA	8 - 215	12 - 219
1	120	PHE	PHE	ASN	ASN	n	NA	11 - 209	15 - 213
2	120	PHE	PHE	ASN	ASN	v	VA	11 - 209	15 - 213

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120

Components

COP9 signalosome complex subunit ... , 8 types, 48 molecules A I Q Y g o B J R Z h p C K S a i q D L T b j r E M U c k s ...

#1: Protein

A I Q Y g o
COP9 signalosome complex subunit 1 / Signalosome subunit 1 / G protein pathway suppressor 1 / GPS-1 / JAB1-containing signalosome subunit 1 / Protein MFH

Details:

Mass: 54222.805 Da / Num. of mol.: 6 / Fragment: UNP residues 52-527
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: GPS1, COPS1, CSN1 / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q13098

#2: Protein

B J R Z h p
COP9 signalosome complex subunit 2 / Signalosome subunit 2 / Alien homolog / JAB1-containing signalosome subunit 2 / Thyroid receptor-interacting protein 15 / TRIP-15

Details:

Mass: 51992.922 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: COPS2, CSN2, TRIP15 / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P61201

#3: Protein

C K S a i q
COP9 signalosome complex subunit 3 / Signalosome subunit 3 / JAB1-containing signalosome subunit 3

Details:

Mass: 48252.355 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: COPS3, CSN3 / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q9UNS2

#4: Protein

D L T b j r
COP9 signalosome complex subunit 4 / Signalosome subunit 4 / JAB1-containing signalosome subunit 4

Details:

Mass: 46651.039 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: COPS4, CSN4 / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q9BT78

#5: Protein

E M U c k s
COP9 signalosome complex subunit 5 / Signalosome subunit 5 / Jun activation domain-binding protein 1

Details:

Mass: 36641.594 Da / Num. of mol.: 6 / Fragment: UNP residues 14-334
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: COPS5, CSN5, JAB1 / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper)
References: UniProt: Q92905, Hydrolases; Acting on peptide bonds (peptidases)

#6: Protein

F N V d l t
COP9 signalosome complex subunit 6 / Signalosome subunit 6 / JAB1-containing signalosome subunit 6 / MOV34 homolog / Vpr-interacting protein / hVIP

Details:

Mass: 36531.746 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: COPS6, CSN6, HVIP / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q7L5N1

#7: Protein

G O W e m u
COP9 signalosome complex subunit 7a / Signalosome subunit 7a / Dermal papilla-derived protein 10 / JAB1-containing signalosome subunit 7a

Details:

Mass: 24649.197 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: COPS7A, CSN7A, DERP10 / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q9UBW8

#8: Protein

H P X f n v
COP9 signalosome complex subunit 8 / Signalosome subunit 8 / COP9 homolog / hCOP9 / JAB1-containing signalosome subunit 8

Details:

Mass: 23573.895 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: COPS8, CSN8 / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q99627

Non-polymers , 1 types, 6 molecules

#9: Chemical

E-401 M-401 U-401 c-401 k-401 s-401
ChemComp-ZN / ZINC ION

Details:

Mass: 65.409 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Zn

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.73 ų/Da / Density % sol: 67.01 %
• Crystal grow: Temperature: 273 K / Method: vapor diffusion, hanging drop; Details: CRYSTALS GROWN BY VAPOR DIFFUSION BY MIXING 9.3 MG/ML PROTEIN IN 50 MM HEPES PH 7.4, 200 MM NACL, 2 MM EQUALLY WITH 12% PEG 6000, 100 MM TRISODIUM CITRATE PH 5.4, 0.1 M LI2SO4.; PH range: 5.4-7.4

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1.0004 Å
• Detector: Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 20, 2011
• Radiation: Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.0004 Å / Relative weight: 1
• Reflection: Resolution: 5.5→49.64 Å / Num. obs: 79098 / % possible obs: 94.9 % / Redundancy: 1.9 % / CC_1/2: 0.997 / R_merge(I) obs: 0.072 / R_pim(I) all: 0.065 / Net I/σ(I): 5.4 / Num. measured all: 153156

Reflection shell

Diffraction-ID: 1 / Redundancy: 1.9 % / Rejects: _

Resolution (Å)	Rmerge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique all	CC1/2	Rpim(I) all	% possible all
5.5-5.61	1.329	0.6	8216	4292	0.166	1.205	88.7
28.04-49.64	0.025	20.2	960	504	0.998	0.023	78.8

Phasing

• Phasing: Method: molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	9.69 Å	335.49 Å
Translation	9.69 Å	335.49 Å

Processing

Software

Name	Version	Classification
Aimless	0.3.11	data scaling
XDS	January 10, 2014	data reduction
PHASER	2.5.6	phasing
REFMAC	5.8.0073	refinement
PDB_EXTRACT	3.15	data extraction

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4d10 chains A-H

4d10

Resolution: 5.5→49.64 Å / Cor.coef. F_o:F_c: 0.928 / Cor.coef. F_o:F_c free: 0.893 / SU B: 497.045 / SU ML: 2.032 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 1.987 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2821	1996	2.5 %	RANDOM
Rwork	0.2542	78769	-	-
obs	0.2548	78769	96.92 %	-

• Solvent computation: Ion probe radii: 1 Å / Shrinkage radii: 1 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso max: 287.26 Ų / B_iso mean: 125.221 Ų / B_iso min: 58.06 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	7.74 Å2	3.59 Å2	-3.95 Å2
2-	-	7.98 Å2	-5.52 Å2
3-	-	-	-22.28 Å2

Refinement step

Cycle: final / Resolution: 5.5→49.64 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	124422	0	6	0	124428
Biso mean	-	-	130.24	-	-
Num. residues	-	-	-	-	15576

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.019	126689
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	122700
X-RAY DIFFRACTION	r_angle_refined_deg	0.839	1.964	171132
X-RAY DIFFRACTION	r_angle_other_deg	0.745	3	282156
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.567	5	15492
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.218	24.78	6000
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.272	15	23304
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.045	15	702
X-RAY DIFFRACTION	r_chiral_restr	0.047	0.2	19332
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	142824
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	28854

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	25836	0
1	2	I	25836	0
2	1	A	25784	0.01
2	2	Q	25784	0.01
3	1	A	25779	0.01
3	2	Y	25779	0.01
4	1	A	25824	0
4	2	g	25824	0
5	1	A	25827	0
5	2	o	25827	0
6	1	B	25667	0
6	2	J	25667	0
7	1	B	25657	0
7	2	R	25657	0
8	1	B	25630	0.01
8	2	Z	25630	0.01
9	1	B	25619	0.01
9	2	h	25619	0.01
10	1	B	25638	0
10	2	p	25638	0
11	1	C	24484	0
11	2	K	24484	0
12	1	C	24485	0
12	2	S	24485	0
13	1	C	24485	0
13	2	a	24485	0
14	1	C	24479	0
14	2	i	24479	0
15	1	C	24479	0
15	2	q	24479	0
16	1	D	24818	0.05
16	2	L	24818	0.05
17	1	D	24736	0.05
17	2	T	24736	0.05
18	1	D	24575	0.06
18	2	b	24575	0.06
19	1	D	24524	0.06
19	2	j	24524	0.06
20	1	D	24533	0.06
20	2	r	24533	0.06
21	1	E	17400	0
21	2	M	17400	0
22	1	E	17399	0.01
22	2	U	17399	0.01
23	1	E	17399	0
23	2	c	17399	0
24	1	E	17387	0
24	2	k	17387	0
25	1	E	17387	0
25	2	s	17387	0
26	1	F	15807	0.02
26	2	N	15807	0.02
27	1	F	15827	0
27	2	V	15827	0
28	1	F	15813	0.01
28	2	d	15813	0.01
29	1	F	15819	0
29	2	l	15819	0
30	1	F	15817	0
30	2	t	15817	0
31	1	G	12461	0
31	2	O	12461	0
32	1	G	12462	0
32	2	W	12462	0
33	1	G	12458	0
33	2	e	12458	0
34	1	G	12455	0
34	2	m	12455	0
35	1	G	12456	0
35	2	u	12456	0
36	1	H	10323	0
36	2	P	10323	0
37	1	H	10321	0
37	2	X	10321	0
38	1	H	10320	0
38	2	f	10320	0
39	1	H	10323	0
39	2	n	10323	0
40	1	H	10320	0
40	2	v	10320	0
41	1	I	25790	0.01
41	2	Q	25790	0.01
42	1	I	25780	0.01
42	2	Y	25780	0.01
43	1	I	25826	0
43	2	g	25826	0
44	1	I	25827	0
44	2	o	25827	0
45	1	J	25660	0
45	2	R	25660	0
46	1	J	25634	0.01
46	2	Z	25634	0.01
47	1	J	25617	0.01
47	2	h	25617	0.01
48	1	J	25636	0.01
48	2	p	25636	0.01
49	1	K	24487	0
49	2	S	24487	0
50	1	K	24484	0
50	2	a	24484	0
51	1	K	24478	0
51	2	i	24478	0
52	1	K	24481	0
52	2	q	24481	0
53	1	L	24712	0.05
53	2	T	24712	0.05
54	1	L	24577	0.06
54	2	b	24577	0.06
55	1	L	24525	0.06
55	2	j	24525	0.06
56	1	L	24586	0.06
56	2	r	24586	0.06
57	1	M	17396	0.01
57	2	U	17396	0.01
58	1	M	17394	0
58	2	c	17394	0
59	1	M	17382	0
59	2	k	17382	0
60	1	M	17384	0
60	2	s	17384	0
61	1	N	15814	0.02
61	2	V	15814	0.02
62	1	N	15795	0.02
62	2	d	15795	0.02
63	1	N	15806	0.02
63	2	l	15806	0.02
64	1	N	15804	0.02
64	2	t	15804	0.02
65	1	O	12459	0
65	2	W	12459	0
66	1	O	12456	0
66	2	e	12456	0
67	1	O	12453	0
67	2	m	12453	0
68	1	O	12454	0
68	2	u	12454	0
69	1	P	10327	0
69	2	X	10327	0
70	1	P	10323	0
70	2	f	10323	0
71	1	P	10325	0
71	2	n	10325	0
72	1	P	10322	0
72	2	v	10322	0
73	1	Q	25828	0
73	2	Y	25828	0
74	1	Q	25777	0.01
74	2	g	25777	0.01
75	1	Q	25777	0.01
75	2	o	25777	0.01
76	1	R	25619	0.01
76	2	Z	25619	0.01
77	1	R	25609	0.01
77	2	h	25609	0.01
78	1	R	25628	0.01
78	2	p	25628	0.01
79	1	S	24479	0
79	2	a	24479	0
80	1	S	24480	0
80	2	i	24480	0
81	1	S	24483	0
81	2	q	24483	0
82	1	T	24514	0.06
82	2	b	24514	0.06
83	1	T	24440	0.07
83	2	j	24440	0.07
84	1	T	24504	0.06
84	2	r	24504	0.06
85	1	U	17396	0.01
85	2	c	17396	0.01
86	1	U	17385	0.01
86	2	k	17385	0.01
87	1	U	17385	0.01
87	2	s	17385	0.01
88	1	V	15815	0.01
88	2	d	15815	0.01
89	1	V	15822	0
89	2	l	15822	0
90	1	V	15820	0
90	2	t	15820	0
91	1	W	12458	0
91	2	e	12458	0
92	1	W	12455	0
92	2	m	12455	0
93	1	W	12457	0
93	2	u	12457	0
94	1	X	10321	0
94	2	f	10321	0
95	1	X	10325	0
95	2	n	10325	0
96	1	X	10322	0
96	2	v	10322	0
97	1	Y	25781	0.01
97	2	g	25781	0.01
98	1	Y	25784	0.01
98	2	o	25784	0.01
99	1	Z	25653	0
99	2	h	25653	0
100	1	Z	25649	0.01
100	2	p	25649	0.01
101	1	a	24478	0
101	2	i	24478	0
102	1	a	24476	0
102	2	q	24476	0
103	1	b	24365	0.07
103	2	j	24365	0.07
104	1	b	24419	0.07
104	2	r	24419	0.07
105	1	c	17392	0
105	2	k	17392	0
106	1	c	17391	0
106	2	s	17391	0
107	1	d	15812	0.01
107	2	l	15812	0.01
108	1	d	15810	0.01
108	2	t	15810	0.01
109	1	e	12456	0
109	2	m	12456	0
110	1	e	12457	0
110	2	u	12457	0
111	1	f	10320	0
111	2	n	10320	0
112	1	f	10319	0
112	2	v	10319	0
113	1	g	25831	0
113	2	o	25831	0
114	1	h	25661	0.01
114	2	p	25661	0.01
115	1	i	24484	0
115	2	q	24484	0
116	1	j	24657	0.06
116	2	r	24657	0.06
117	1	k	17410	0
117	2	s	17410	0
118	1	l	15830	0
118	2	t	15830	0
119	1	m	12457	0
119	2	u	12457	0
120	1	n	10322	0
120	2	v	10322	0

LS refinement shell

Resolution: 5.5→5.643 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.462	154	-
Rwork	0.435	5912	-
all	-	6066	-
obs	-	-	98.63 %

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	4.026	0.5103	0.3287	0.7596	0.0735	1.8429	0.0231	-1.3274	0.1055	0.4222	0.1119	-0.1073	-0.3851	0.0072	-0.135	0.4238	0.2176	0.1578	0.6377	0.0672	1.0919	-62.9583	2.334	53.9567
2	1.4211	1.9919	-0.4909	3.7899	-0.3714	0.7893	-0.3958	-0.0812	-0.3983	-0.1022	0.2666	-0.2262	0.7672	-0.4294	0.1292	0.8125	-0.2867	0.2568	0.8932	0.1776	2.0123	-84.0256	-53.7851	24.3398
3	3.1145	-3.7999	2.3697	6.2672	-1.9952	2.3189	-0.012	-0.0247	-0.253	-0.0389	0.1785	0.6472	0.0138	0.0739	-0.1665	1.1626	0.3741	0.3873	0.7629	-0.2005	1.8671	-39.8016	-96.0235	9.54
4	1.2958	-2.6571	-0.689	6.5732	1.4284	0.6205	-0.1879	-0.2646	0.1944	0.3692	0.2458	-1.1599	0.554	0.3797	-0.0579	0.8794	0.4118	0.0136	0.7124	-0.2213	1.9056	-45.4035	-48.1696	19.208
5	2.1084	0.0668	-1.6895	2.6642	0.7379	4.0591	-0.0111	-1.0152	0.1851	0.4189	0.1926	0.2484	-0.5627	-0.9193	-0.1815	0.2651	0.5498	0.046	1.829	0.1434	1.3645	-104.0384	5.067	49.6803
6	2.0606	-0.8315	1.0696	1.563	1.2114	2.7702	0.7365	0.5713	-0.0271	-0.5209	-0.1176	-0.3654	0.242	0.5248	-0.6189	1.7256	0.1752	0.0787	2.7973	0.2498	2.6846	25.6634	-23.0923	15.6859
7	6.9406	-2.5882	0.9188	2.9949	1.0194	1.4405	0.0843	0.3272	-0.5374	-0.0339	0.0059	-0.1591	-0.1	0.9013	-0.0901	0.4991	-0.027	-0.0545	1.5756	0.2533	1.1338	-18.9917	-9.3398	27.0964
8	0.75	0.2531	0.8942	2.8016	-0.5595	2.7616	0.1159	-0.6965	-0.1121	0.4916	-0.1909	-0.3235	-0.4303	0.1599	0.075	0.2132	-0.359	0.0457	1.3477	0.2115	1.5352	-32.2289	-12.4637	66.8289
9	6.3815	3.7484	-2.2986	6.5502	1.79	3.5061	0.2222	-1.0196	0.3712	-0.3141	-0.4099	-0.116	-0.9218	0.5176	0.1877	0.9666	-0.0126	-0.2882	0.4547	0.2974	1.6242	-28.9082	20.8371	27.0275
10	0.6724	-0.8253	1.4841	2.0298	-0.4154	5.5128	-0.2752	-0.3305	0.1058	-0.2289	0.5291	-0.2783	-1.5087	-0.2188	-0.2539	1.1108	0.0805	0.3417	0.7103	0.0173	1.6167	-90.0509	20.0398	25.2459
11	3.7831	-0.4388	-0.7397	0.6506	0.4664	1.7478	0.1403	1.0303	-0.3989	-0.2987	0.0439	-0.0233	0.5521	0.1182	-0.1842	0.6767	-0.0764	-0.0741	0.6627	0.1007	1.1215	12.2252	-58.2632	72.6149
12	1.8542	-2.2152	0.4457	4.3765	-0.4329	0.8203	-0.1484	0.0877	0.3978	-0.0405	0.0594	0.0685	-0.8083	-0.3601	0.089	0.8947	0.3553	-0.2996	0.6935	0.2001	1.7846	-8.4726	-2.8795	102.7219
13	1.0616	-0.2229	-1.0227	6.559	2.049	1.6802	-0.3514	0.1863	0.144	-0.3663	0.4787	0.1094	-0.2191	0.1158	-0.1274	1.2383	-0.3097	-0.1708	0.7994	0.0645	1.6418	35.8011	39.5061	117.1577
14	1.9368	1.3277	-0.4698	4.6168	0.9905	0.9929	-0.338	-0.0707	0.1376	-0.2355	0.7359	-1.3941	-0.4846	0.5636	-0.3978	0.8399	-0.2533	-0.1734	0.7451	0.0605	1.986	30.1374	-8.5136	107.8234
15	3.6425	0.1087	2.4098	2.1019	0.7523	2.4651	0.4797	0.6503	-0.2382	-0.0965	-0.3278	0.2478	0.7879	-0.5651	-0.1518	0.4839	-0.5678	0.0507	1.3903	0.1981	1.5111	-28.9826	-60.7535	77.0195
16	0.3158	-0.0925	-1.1356	0.0856	0.3749	5.2726	0.1065	0.1447	0.247	0.1938	-0.0336	-0.297	0.2865	0.3663	-0.0729	1.331	-0.1105	-0.0392	1.6024	0.2618	2.2959	101.0477	-33.3662	110.7539
17	2.866	1.1247	0.2653	1.388	1.3806	3.0879	-0.2556	0.5481	0.2767	-0.0714	0.1679	0.0003	0.1086	1.1177	0.0878	0.2139	0.0279	0.1059	1.0818	0.4778	1.5313	56.2352	-47.1636	99.5608
18	4.0346	-0.0166	1.5473	2.7509	-0.0538	3.1206	0.0018	1.3496	-0.106	-0.5688	0.0871	-0.2727	0.1812	0.7462	-0.0889	0.159	0.0561	0.231	1.4618	0.5009	1.1373	42.8809	-43.3256	59.7694
19	2.2971	-3.0879	0.3917	7.1269	0.9017	4.3844	0.0659	0.1985	-0.6396	-0.4433	0.2161	0.2383	1.3573	1.0237	-0.282	0.7883	0.3134	-0.1443	0.5595	0.135	1.3751	46.2399	-77.3322	99.2066
20	0.4737	0.4165	0.2002	0.5321	-0.4587	6.4082	-0.0191	0.4123	-0.5848	-0.0575	0.1751	-0.4859	1.0935	0.6082	-0.156	0.7062	-0.1815	-0.3114	0.8324	-0.0037	1.9123	-15.2409	-76.3671	101.3606
21	1.2763	1.6663	-0.1556	2.4896	-0.2801	1.251	0.5629	-0.261	-0.0594	0.9989	-0.2196	-0.2921	0.4329	0.253	-0.3433	0.8211	-0.0504	-0.2517	0.4938	-0.061	1.53	-46.0932	-75.638	-58.6028
22	1.9148	-2.356	-0.1833	4.7662	0.1072	0.5702	0.2769	0.0751	0.3258	-0.1488	-0.2621	0.2379	-0.6525	-0.4098	-0.0148	1.0791	0.1951	-0.1389	0.6144	-0.2461	1.6936	-82.9848	-30.0204	-89.0518
23	6.8501	0.1273	0.6288	2.5331	-0.0923	0.2977	0.1417	-0.2128	0.0728	-0.2187	-0.2587	0.1407	-0.0707	-0.1644	0.117	0.8095	-0.0179	-0.0526	1.0374	-0.0435	1.0492	-142.0409	-47.2102	-103.168
24	7.8453	-0.0586	1.8294	0.3919	-0.4782	1.3902	0.4141	-0.2926	-0.7538	-0.2252	0.1148	0.4734	0.2632	-0.7217	-0.5289	0.6987	0.0655	-0.0589	0.7014	0.0003	1.5025	-97.7932	-66.4472	-94.066
25	2.2326	1.1352	1.3887	2.9697	1.7115	3.4897	0.3794	-0.2844	0.0527	0.8255	-0.312	-0.421	-0.0799	0.8447	-0.0674	0.4558	-0.4142	0.1596	0.6387	0.0145	1.5032	-23.1266	-41.3157	-63.0389
26	2.0655	0.2419	-1.0394	1.1004	0.2168	4.0013	0.0915	0.3465	-0.6318	0.1907	0.2306	0.4404	0.8841	0.4103	-0.3221	1.3738	-0.2508	0.0847	1.2235	0.1104	1.9085	-111.5177	-140.7629	-96.8307
27	3.7083	1.1372	1.0335	2.2037	-0.2144	0.6531	0.4128	-0.3279	0.12	0.4435	-0.4061	0.3241	0.4806	-0.0763	-0.0067	1.0779	-0.1946	0.2277	0.3975	0.0788	1.2879	-77.58	-108.441	-85.5799
28	3.028	0.1734	0.548	3.3277	1.1417	1.3101	0.3564	-0.8449	-0.1897	1.2221	-0.2219	0.0095	0.4301	0.0855	-0.1345	1.7247	-0.581	0.3441	0.541	0.149	1.1699	-74.7427	-94.4136	-46.1197
29	1.3437	-1.6493	0.9524	2.9878	-1.2729	0.8889	0.2769	0.685	-0.1764	0.5223	-0.7	-0.8069	0.5409	0.5061	0.4231	1.7739	0.3415	-0.0074	0.3933	-0.184	2.075	-46.5846	-114.8797	-84.7352
30	1.0241	-0.1452	-1.6234	0.2651	-0.5658	6.6917	0.0987	-0.0259	-0.1032	-0.0794	-0.1617	-0.3389	0.8563	1.0468	0.0629	0.6962	0.242	-0.3711	0.4952	-0.3912	1.8661	-16.3561	-61.2075	-87.238
31	1.868	0.8793	-0.0122	2.9414	0.349	1.7822	0.0604	0.3712	0.0007	-0.6272	0.1239	0.1384	-0.455	-0.5657	-0.1843	0.5542	0.1013	0.1276	0.2736	0.1815	1.2901	-60.8353	19.7111	-39.9331
32	5.6713	0.1512	-0.6243	0.3385	-0.3392	0.9952	-0.1013	-0.138	-0.455	0.0107	-0.0458	-0.2235	-0.1014	0.7092	0.147	0.3606	-0.2344	0.1736	0.7951	0.1355	1.7019	-0.6383	9.9346	-12.0261
33	2.3657	-1.3691	1.9464	5.2204	1.0443	2.8193	0.1502	-0.097	0.0996	-0.1423	-0.6021	-0.1559	0.2556	-0.0575	0.4519	1.3609	0.2641	0.3069	1.3406	0.4268	1.7782	13.3535	-49.6834	3.9872
34	1.0057	-1.9164	0.9152	3.9334	-1.3363	1.8079	0.4488	0.1916	-0.3626	-0.8829	-0.1606	0.3106	0.6318	0.7901	-0.2883	1.0488	0.2736	-0.1238	0.5197	0.0952	1.8074	-24.638	-20.724	-6.4899
35	1.6158	-0.0336	-0.8951	2.7486	-1.7012	2.0487	0.0195	0.4031	0.2462	-0.5273	0.2848	0.2956	-0.7027	-0.3581	-0.3043	2.3423	-0.1791	0.2058	0.1447	-0.0115	1.7445	-43.298	57.0055	-35.9577
36	0.1152	0.093	0.3781	0.2934	0.7203	2.5116	-0.3275	-0.2012	-0.1284	-0.0683	-0.3227	0.6404	-0.1045	-0.2853	0.6502	2.8956	0.2958	0.1371	1.8903	-0.3789	3.0458	-70.4041	-71.5909	-4.9651
37	3.5063	1.44	2.1639	7.2483	1.4705	2.3526	0.6914	0.3888	-0.9825	0.5939	-0.1563	-0.5786	1.2874	-0.4272	-0.5351	1.152	-0.207	-0.0701	0.9881	-0.0777	1.4301	-69.3369	-24.3841	-12.9313
38	4.8269	1.1563	-1.4584	3.4381	0.3133	3.7276	-0.2641	0.5988	-0.5197	-0.3141	0.2039	0.0836	0.1266	-0.1958	0.0603	0.3791	-0.2526	0.0881	0.3003	0.0331	1.0339	-62.9143	-14.4239	-52.4992
39	8.4214	0.9073	-0.6447	2.7857	-2.4321	3.3112	-0.4818	0.0431	-0.084	-0.3472	0.4854	0.63	-0.2368	-0.6428	-0.0036	0.6003	0.0153	0.1904	0.8081	0.0502	1.262	-92.6327	-1.1271	-11.8548
40	2.62	-1.3932	-0.37	0.8454	0.4714	1.0554	-0.1942	-0.9161	0.1699	-0.3063	0.2392	-0.1637	-0.7688	-0.9788	-0.0451	1.9012	0.596	0.4786	1.6728	0.0476	1.7631	-62.2129	51.8897	-10.6103
41	2.5759	-1.1155	-0.4696	1.5992	0.0563	2.4631	-0.3663	-0.4949	0.3674	0.7919	0.4985	0.1468	0.4747	-0.2978	-0.1322	0.6651	0.025	0.2342	0.4232	0.291	1.705	14.5154	-76.6248	166.3684
42	3.5998	-0.2012	1.2017	1.2671	-0.0153	1.2384	-0.1083	-0.3156	0.1085	0.2311	0.3241	-0.5083	-0.2651	0.5966	-0.2157	0.253	-0.048	-0.1011	0.8141	0.028	1.9842	74.8048	-66.7351	139.0808
43	3.229	-0.7177	-0.2219	2.3465	2.1255	2.1972	0.0218	0.6205	0.335	-0.1419	-0.7632	0.2587	-0.4255	-0.2848	0.7414	1.3746	-0.0798	-0.3696	1.4479	0.2651	1.8429	88.6057	-7.0404	122.1064
44	2.5096	2.9169	0.7127	4.9346	1.695	1.4193	0.1807	-0.272	0.026	0.5969	0.0999	-0.3132	-0.4528	0.6572	-0.2806	0.974	-0.1808	-0.0153	0.8682	0.1695	1.4761	51.1136	-35.899	133.2783
45	2.7874	0.6245	-0.4863	2.3984	-0.8663	2.3777	-0.354	-0.4129	-0.5656	0.5682	0.4132	0.0297	1.2431	0.0211	-0.0592	1.4273	0.2792	0.3119	0.1977	0.2676	1.7346	30.2347	-114.2366	161.5499
46	1.0632	0.2725	-0.7742	0.103	-0.2321	0.914	-0.227	0.2695	0.2747	0.1506	-0.0606	0.2842	-0.562	0.4362	0.2876	3.0091	-0.7625	-0.2578	2.4111	-0.086	3.2124	13.4873	15.1326	137.6835
47	1.8549	-1.0855	-0.7302	5.0547	2.077	1.3348	0.0698	-0.1608	0.2995	0.086	0.0213	-0.212	-0.4148	-0.0404	-0.0911	0.7741	0.0253	0.2066	0.9071	0.1726	1.0702	7.1079	-32.1189	140.3216
48	3.2419	-0.4138	0.2076	2.4063	-0.6653	1.3537	-0.1141	-0.6693	0.1696	0.6358	0.3568	0.0598	-0.5545	-0.4747	-0.2427	0.9848	0.5758	0.3844	0.5568	-0.0773	1.3768	14.2611	-42.1513	178.0618
49	7.8528	0.0071	-0.7311	3.0189	-0.7001	2.3028	-0.1762	-0.2358	-0.2097	0.2238	0.04	0.4326	0.1794	-0.6139	0.1362	0.3177	0.0728	-0.029	0.899	0.2759	0.9861	-17.1032	-55.0969	138.5665
50	1.5573	-0.9831	-2.1475	1.0133	2.2179	5.1203	-0.0564	0.6499	-0.1415	0.3149	-0.1782	0.2435	0.8983	-0.8249	0.2346	1.1672	-0.2751	-0.1707	0.8469	0.4496	1.6484	12.0595	-107.6657	136.1694
51	0.5095	-0.7639	-0.2988	2.6036	0.6832	3.3536	0.2228	0.4054	0.1843	-0.7969	-0.153	0.0502	-0.0455	0.5758	-0.0698	0.3197	0.0231	0.2896	0.6738	0.0362	1.6233	29.0556	18.9228	183.1313
52	1.6233	0.8394	0.0691	3.2262	0.9374	1.4872	0.3344	0.0815	-0.3756	-0.3353	-0.2187	0.2459	0.818	-0.4359	-0.1157	1.0625	-0.2307	0.0662	0.1347	-0.0158	1.7107	-9.7513	-28.2205	210.593
53	0.0753	0.538	0.0462	4.1552	0.23	0.0806	0.0592	-0.1144	0.0649	0.2504	-0.3634	-0.0888	0.1053	-0.066	0.3042	1.2126	-0.1674	-0.0927	1.9008	-0.2698	1.627	-68.0436	-10.6441	227.2132
54	5.2361	-0.9048	-0.6036	0.396	-0.2975	1.3253	0.0115	0.0989	-0.3403	-0.3427	0.1974	0.0968	0.1749	-0.9505	-0.2089	0.7386	0.0391	0.11	0.7801	-0.0117	1.4194	-24.4276	7.6805	216.2098
55	2.3775	0.6806	-1.1483	2.5799	0.249	1.8935	0.013	0.3333	-0.0882	-0.877	-0.2075	-0.5927	0.5458	0.616	0.1945	0.8208	0.6898	0.2683	1.0015	0.1869	1.686	53.6132	-13.6218	188.0109
56	1.0701	-0.0084	1.7151	0.0528	0.016	2.9283	-0.0858	-0.4719	-0.2107	-0.23	-0.1301	0.2718	0.1112	-1.0579	0.216	1.8827	0.0633	-0.2507	2.795	-0.0778	3.0252	-50.0624	65.7803	210.4701
57	3.8792	-2.2574	0.7598	6.6113	-3.3861	4.7912	0.2672	0.1036	-0.0614	-0.6658	0.2181	0.896	-0.4353	-0.8233	-0.4853	0.9751	-0.1103	0.5194	0.4159	0.1724	1.58	-5.6454	47.8873	209.059
58	1.9986	0.7789	-0.1308	3.3245	1.0094	3.0875	0.1492	0.4209	0.0949	-1.0071	-0.019	0.2133	-0.8905	-0.1857	-0.1302	1.246	0.3779	0.1967	0.2416	0.3409	1.4146	-0.6595	36.4809	171.4766
59	5.2999	2.8568	-0.8737	5.7255	-1.2101	1.5457	-0.1048	0.0637	0.7244	-0.0133	-0.1372	-0.2691	-0.9476	0.331	0.242	1.0056	-0.4018	0.3304	0.261	-0.1918	1.3966	26.2978	57.2004	210.8281
60	2.0083	-0.4753	-0.9256	1.6127	-0.0981	3.2736	0.5421	-0.9577	0.0042	-0.2564	-0.542	-0.5071	-0.394	1.6508	-0.0001	0.3819	-0.1038	0.3857	2.1544	-0.0293	1.7576	57.0973	5.536	213.2368

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	464 - 505
2	X-RAY DIFFRACTION	1	B	412 - 443
3	X-RAY DIFFRACTION	1	C	346 - 403
4	X-RAY DIFFRACTION	1	D	367 - 406
5	X-RAY DIFFRACTION	1	E	250 - 333
6	X-RAY DIFFRACTION	1	F	217 - 316
7	X-RAY DIFFRACTION	1	G	166 - 216
8	X-RAY DIFFRACTION	1	H	194 - 217
9	X-RAY DIFFRACTION	2	A	77 - 463
10	X-RAY DIFFRACTION	3	B	30 - 180
11	X-RAY DIFFRACTION	4	B	192 - 411
12	X-RAY DIFFRACTION	5	C	3 - 345
13	X-RAY DIFFRACTION	6	D	1 - 179
14	X-RAY DIFFRACTION	7	D	180 - 366
15	X-RAY DIFFRACTION	8	E	24 - 249
16	X-RAY DIFFRACTION	8	F	29 - 216
17	X-RAY DIFFRACTION	9	G	8 - 165
18	X-RAY DIFFRACTION	10	H	11 - 167
19	X-RAY DIFFRACTION	11	I	464 - 505
20	X-RAY DIFFRACTION	11	J	412 - 443
21	X-RAY DIFFRACTION	11	K	346 - 403
22	X-RAY DIFFRACTION	11	L	367 - 406
23	X-RAY DIFFRACTION	11	M	250 - 333
24	X-RAY DIFFRACTION	11	N	217 - 316
25	X-RAY DIFFRACTION	11	O	166 - 216
26	X-RAY DIFFRACTION	11	P	194 - 217
27	X-RAY DIFFRACTION	12	I	77 - 463
28	X-RAY DIFFRACTION	13	J	30 - 180
29	X-RAY DIFFRACTION	14	J	192 - 411
30	X-RAY DIFFRACTION	15	K	3 - 345
31	X-RAY DIFFRACTION	16	L	1 - 180
32	X-RAY DIFFRACTION	17	L	181 - 366
33	X-RAY DIFFRACTION	18	M	24 - 249
34	X-RAY DIFFRACTION	18	N	29 - 216
35	X-RAY DIFFRACTION	19	O	8 - 165
36	X-RAY DIFFRACTION	20	P	11 - 167
37	X-RAY DIFFRACTION	21	Q	464 - 505
38	X-RAY DIFFRACTION	21	R	412 - 443
39	X-RAY DIFFRACTION	21	S	346 - 403
40	X-RAY DIFFRACTION	21	T	367 - 406
41	X-RAY DIFFRACTION	21	U	250 - 333
42	X-RAY DIFFRACTION	21	V	217 - 316
43	X-RAY DIFFRACTION	21	W	166 - 216
44	X-RAY DIFFRACTION	21	X	194 - 217
45	X-RAY DIFFRACTION	22	Q	77 - 463
46	X-RAY DIFFRACTION	23	R	30 - 190
47	X-RAY DIFFRACTION	24	R	192 - 411
48	X-RAY DIFFRACTION	25	S	3 - 345
49	X-RAY DIFFRACTION	26	T	1 - 180
50	X-RAY DIFFRACTION	27	T	181 - 366
51	X-RAY DIFFRACTION	28	U	24 - 249
52	X-RAY DIFFRACTION	28	V	29 - 216
53	X-RAY DIFFRACTION	29	W	8 - 165
54	X-RAY DIFFRACTION	30	X	11 - 167
55	X-RAY DIFFRACTION	31	Y	464 - 505
56	X-RAY DIFFRACTION	31	Z	412 - 443
57	X-RAY DIFFRACTION	31	a	346 - 403
58	X-RAY DIFFRACTION	31	b	367 - 406
59	X-RAY DIFFRACTION	31	c	250 - 333
60	X-RAY DIFFRACTION	31	d	217 - 316
61	X-RAY DIFFRACTION	31	e	166 - 216
62	X-RAY DIFFRACTION	31	f	194 - 217
63	X-RAY DIFFRACTION	32	Y	77 - 463
64	X-RAY DIFFRACTION	33	Z	30 - 180
65	X-RAY DIFFRACTION	34	Z	192 - 411
66	X-RAY DIFFRACTION	35	a	3 - 345
67	X-RAY DIFFRACTION	36	b	1 - 180
68	X-RAY DIFFRACTION	37	b	181 - 366
69	X-RAY DIFFRACTION	38	c	24 - 249
70	X-RAY DIFFRACTION	38	d	29 - 216
71	X-RAY DIFFRACTION	39	e	8 - 165
72	X-RAY DIFFRACTION	40	f	11 - 167
73	X-RAY DIFFRACTION	41	g	464 - 505
74	X-RAY DIFFRACTION	41	h	412 - 443
75	X-RAY DIFFRACTION	41	i	346 - 403
76	X-RAY DIFFRACTION	41	j	367 - 406
77	X-RAY DIFFRACTION	41	k	250 - 333
78	X-RAY DIFFRACTION	41	l	217 - 316
79	X-RAY DIFFRACTION	41	m	166 - 216
80	X-RAY DIFFRACTION	41	n	194 - 217
81	X-RAY DIFFRACTION	42	g	77 - 463
82	X-RAY DIFFRACTION	43	h	30 - 180
83	X-RAY DIFFRACTION	44	h	192 - 411
84	X-RAY DIFFRACTION	45	i	3 - 345
85	X-RAY DIFFRACTION	46	j	1 - 180
86	X-RAY DIFFRACTION	47	j	181 - 366
87	X-RAY DIFFRACTION	48	k	24 - 249
88	X-RAY DIFFRACTION	48	l	29 - 216
89	X-RAY DIFFRACTION	49	m	8 - 165
90	X-RAY DIFFRACTION	50	n	11 - 167
91	X-RAY DIFFRACTION	51	o	464 - 505
92	X-RAY DIFFRACTION	51	p	412 - 443
93	X-RAY DIFFRACTION	51	q	346 - 403
94	X-RAY DIFFRACTION	51	r	367 - 406
95	X-RAY DIFFRACTION	51	s	250 - 333
96	X-RAY DIFFRACTION	51	t	217 - 316
97	X-RAY DIFFRACTION	51	u	166 - 216
98	X-RAY DIFFRACTION	51	v	194 - 217
99	X-RAY DIFFRACTION	52	o	77 - 463
100	X-RAY DIFFRACTION	53	p	30 - 180
101	X-RAY DIFFRACTION	54	p	192 - 411
102	X-RAY DIFFRACTION	55	q	3 - 345
103	X-RAY DIFFRACTION	56	r	1 - 180
104	X-RAY DIFFRACTION	57	r	181 - 366
105	X-RAY DIFFRACTION	58	s	24 - 249
106	X-RAY DIFFRACTION	58	t	29 - 216
107	X-RAY DIFFRACTION	59	u	8 - 165
108	X-RAY DIFFRACTION	60	v	11 - 167