PDB-3von: Crystalstructure of the ubiquitin protease

Basic information

• Entry: Database: PDB / ID: 3von
• Title: Crystalstructure of the ubiquitin protease

Components

• Ubiquitin thioesterase OTUB1
• Ubiquitin-conjugating enzyme E2 N
• Ubiquitin-conjugating enzyme E2 variant 2

• Keywords: HYDROLASE/LIGASE / ubiquitin protease / HYDROLASE-LIGASE complex

Function / homology

Function:

ubiquitin-protein transferase inhibitor activity / negative regulation of double-strand break repair / error-free postreplication DNA repair / : / UBC13-UEV1A complex / UBC13-MMS2 complex / ubiquitin conjugating enzyme complex / deNEDDylase activity / ubiquitin-protein transferase activator activity / DNA double-strand break processing / positive regulation of protein K63-linked ubiquitination / protein K48-linked deubiquitination / postreplication repair / positive regulation of intracellular signal transduction / positive regulation of double-strand break repair / E2 ubiquitin-conjugating enzyme / protein deubiquitination / ubiquitin conjugating enzyme activity / protein K63-linked ubiquitination / antiviral innate immune response / regulation of DNA repair / ubiquitin ligase complex / negative regulation of TORC1 signaling / IRAK1 recruits IKK complex / IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation / positive regulation of TORC1 signaling / positive regulation of DNA repair / TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling / TICAM1, RIP1-mediated IKK complex recruitment / IKK complex recruitment mediated by RIP1 / JNK (c-Jun kinases) phosphorylation and activation mediated by activated human TAK1 / ubiquitin binding / activated TAK1 mediates p38 MAPK activation / Nonhomologous End-Joining (NHEJ) / double-strand break repair via homologous recombination / TAK1-dependent IKK and NF-kappa-B activation / NOD1/2 Signaling Pathway / G2/M DNA damage checkpoint / ISG15 antiviral mechanism / CLEC7A (Dectin-1) signaling / Formation of Incision Complex in GG-NER / Aggrephagy / FCERI mediated NF-kB activation / Interleukin-1 signaling / protein polyubiquitination / ubiquitin-protein transferase activity / Ovarian tumor domain proteases / Antigen processing: Ubiquitination & Proteasome degradation / Downstream TCR signaling / E3 ubiquitin ligases ubiquitinate target proteins / Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks / positive regulation of NF-kappaB transcription factor activity / Processing of DNA double-strand break ends / T cell receptor signaling pathway / proteasome-mediated ubiquitin-dependent protein catabolic process / positive regulation of canonical NF-kappaB signal transduction / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / adaptive immune response / protein ubiquitination / Ub-specific processing proteases / DNA repair / DNA damage response / ubiquitin protein ligase binding / SARS-CoV-2 activates/modulates innate and adaptive immune responses / protein-containing complex / proteolysis / RNA binding / extracellular exosome / nucleoplasm / ATP binding / nucleus / cytosol / cytoplasm

Domain/homology:

Ubiquitin thioesterase Otubain / Peptidase C65 Otubain, subdomain 2 / Peptidase C65 Otubain, subdomain 1 / Peptidase C65, otubain / Peptidase C65, otubain, subdomain 2 / Peptidase C65, otubain, subdomain 1 / Peptidase C65 Otubain / 3 helical TM bundles of succinate and fumarate reductases / OTU domain / OTU domain profile. / Ubiquitin Conjugating Enzyme / Ubiquitin Conjugating Enzyme / Ubiquitin-conjugating enzyme, active site / Ubiquitin-conjugating (UBC) active site signature. / Ubiquitin-conjugating enzyme E2, catalytic domain homologues / Ubiquitin-conjugating enzyme E2 / Ubiquitin-conjugating enzyme / Ubiquitin-conjugating (UBC) core domain profile. / Ubiquitin-conjugating enzyme/RWD-like / Papain-like cysteine peptidase superfamily / Phosphorylase Kinase; domain 1 / Roll / Up-down Bundle / 2-Layer Sandwich / Mainly Alpha / Alpha Beta

Component:

Ubiquitin-conjugating enzyme E2 N / Ubiquitin-conjugating enzyme E2 variant 2 / Ubiquitin thioesterase OTUB1

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.15 Å
• Authors: Sato, Y. / Fukai, S.
• Citation: Journal: J.Biol.Chem. / Year: 2012; Title: Molecular basis of Lys-63-linked polyubiquitination inhibition by the interaction between human deubiquitinating enzyme OTUB1 and ubiquitin-conjugating enzyme UBC13.; Authors: Sato, Y. / Yamagata, A. / Goto-Ito, S. / Kubota, K. / Miyamoto, R. / Nakada, S. / Fukai, S.

History

Deposition	Jan 30, 2012	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	May 30, 2012	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / citation / citation_author / database_2 / struct_ncs_dom_lim / struct_ref_seq_dif Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_auth_seq_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_auth_seq_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 / _struct_ref_seq_dif.details
Revision 1.2	Nov 8, 2023	Group: Refinement description / Category: pdbx_initial_refinement_model

Assembly

Deposited unit

A: Ubiquitin thioesterase OTUB1

B: Ubiquitin-conjugating enzyme E2 variant 2

C: Ubiquitin-conjugating enzyme E2 N

D: Ubiquitin-conjugating enzyme E2 variant 2

E: Ubiquitin-conjugating enzyme E2 N

F: Ubiquitin-conjugating enzyme E2 variant 2

G: Ubiquitin-conjugating enzyme E2 N

H: Ubiquitin thioesterase OTUB1

I: Ubiquitin-conjugating enzyme E2 variant 2

J: Ubiquitin-conjugating enzyme E2 N

K: Ubiquitin-conjugating enzyme E2 variant 2

L: Ubiquitin-conjugating enzyme E2 N

M: Ubiquitin-conjugating enzyme E2 variant 2

N: Ubiquitin-conjugating enzyme E2 N

O: Ubiquitin thioesterase OTUB1

P: Ubiquitin-conjugating enzyme E2 variant 2

Q: Ubiquitin-conjugating enzyme E2 N

R: Ubiquitin-conjugating enzyme E2 variant 2

S: Ubiquitin-conjugating enzyme E2 N

T: Ubiquitin-conjugating enzyme E2 variant 2

U: Ubiquitin-conjugating enzyme E2 N

V: Ubiquitin thioesterase OTUB1

W: Ubiquitin-conjugating enzyme E2 variant 2

X: Ubiquitin-conjugating enzyme E2 N

Y: Ubiquitin-conjugating enzyme E2 variant 2

Z: Ubiquitin-conjugating enzyme E2 N

a: Ubiquitin-conjugating enzyme E2 variant 2

b: Ubiquitin-conjugating enzyme E2 N

c: Ubiquitin thioesterase OTUB1

d: Ubiquitin-conjugating enzyme E2 variant 2

e: Ubiquitin-conjugating enzyme E2 N

f: Ubiquitin-conjugating enzyme E2 variant 2

g: Ubiquitin-conjugating enzyme E2 N

h: Ubiquitin-conjugating enzyme E2 variant 2

i: Ubiquitin-conjugating enzyme E2 N

j: Ubiquitin thioesterase OTUB1

k: Ubiquitin-conjugating enzyme E2 variant 2

l: Ubiquitin-conjugating enzyme E2 N

m: Ubiquitin-conjugating enzyme E2 variant 2

n: Ubiquitin-conjugating enzyme E2 N

o: Ubiquitin-conjugating enzyme E2 variant 2

p: Ubiquitin-conjugating enzyme E2 N

Summary:

• 742 kDa, 42 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	742,232	42
Polymers	742,232	42
Non-polymers	0	0
Water	0

1

A: Ubiquitin thioesterase OTUB1

B: Ubiquitin-conjugating enzyme E2 variant 2

C: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 58.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,923	3
Polymers	58,923	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2970 Å2
ΔGint	-19 kcal/mol
Surface area	24280 Å2
Method	PISA

2

D: Ubiquitin-conjugating enzyme E2 variant 2

E: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1620 Å2
ΔGint	-11 kcal/mol
Surface area	14780 Å2
Method	PISA

3

F: Ubiquitin-conjugating enzyme E2 variant 2

G: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1440 Å2
ΔGint	-11 kcal/mol
Surface area	15250 Å2
Method	PISA

4

H: Ubiquitin thioesterase OTUB1

I: Ubiquitin-conjugating enzyme E2 variant 2

J: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author
• 58.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,923	3
Polymers	58,923	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

5

K: Ubiquitin-conjugating enzyme E2 variant 2

L: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1550 Å2
ΔGint	-9 kcal/mol
Surface area	15140 Å2
Method	PISA

6

M: Ubiquitin-conjugating enzyme E2 variant 2

N: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1460 Å2
ΔGint	-10 kcal/mol
Surface area	15120 Å2
Method	PISA

7

O: Ubiquitin thioesterase OTUB1

P: Ubiquitin-conjugating enzyme E2 variant 2

Q: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 58.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,923	3
Polymers	58,923	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2760 Å2
ΔGint	-19 kcal/mol
Surface area	24680 Å2
Method	PISA

8

R: Ubiquitin-conjugating enzyme E2 variant 2

S: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1520 Å2
ΔGint	-8 kcal/mol
Surface area	15030 Å2
Method	PISA

9

T: Ubiquitin-conjugating enzyme E2 variant 2

U: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1500 Å2
ΔGint	-10 kcal/mol
Surface area	15110 Å2
Method	PISA

10

V: Ubiquitin thioesterase OTUB1

W: Ubiquitin-conjugating enzyme E2 variant 2

X: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 58.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,923	3
Polymers	58,923	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2800 Å2
ΔGint	-16 kcal/mol
Surface area	24670 Å2
Method	PISA

11

Y: Ubiquitin-conjugating enzyme E2 variant 2

Z: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1560 Å2
ΔGint	-10 kcal/mol
Surface area	15010 Å2
Method	PISA

12

a: Ubiquitin-conjugating enzyme E2 variant 2

b: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1510 Å2
ΔGint	-10 kcal/mol
Surface area	15150 Å2
Method	PISA

13

c: Ubiquitin thioesterase OTUB1

d: Ubiquitin-conjugating enzyme E2 variant 2

e: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 58.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,923	3
Polymers	58,923	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3010 Å2
ΔGint	-14 kcal/mol
Surface area	24440 Å2
Method	PISA

14

f: Ubiquitin-conjugating enzyme E2 variant 2

g: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1570 Å2
ΔGint	-10 kcal/mol
Surface area	14980 Å2
Method	PISA

15

h: Ubiquitin-conjugating enzyme E2 variant 2

i: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1460 Å2
ΔGint	-10 kcal/mol
Surface area	15390 Å2
Method	PISA

16

j: Ubiquitin thioesterase OTUB1

k: Ubiquitin-conjugating enzyme E2 variant 2

l: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author
• 58.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,923	3
Polymers	58,923	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

17

m: Ubiquitin-conjugating enzyme E2 variant 2

n: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1590 Å2
ΔGint	-11 kcal/mol
Surface area	14970 Å2
Method	PISA

18

o: Ubiquitin-conjugating enzyme E2 variant 2

p: Ubiquitin-conjugating enzyme E2 N

Summary:

• defined by author&software
• 32.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	32,391	2
Polymers	32,391	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1470 Å2
ΔGint	-12 kcal/mol
Surface area	15150 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	102.064, 137.285, 257.109
Angle α, β, γ (deg.)	90.00, 90.03, 90.00
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	D
2	1	F
3	1	K
4	1	M
5	1	R
6	1	T
7	1	Y
8	1	a
9	1	f
10	1	h
11	1	m
12	1	o
1	2	C
2	2	E
3	2	G
4	2	J
5	2	L
6	2	N
7	2	Q
8	2	S
9	2	U
10	2	X
11	2	Z
12	2	b
13	2	e
14	2	g
15	2	i
16	2	l
17	2	n
18	2	p
1	3	A
2	3	H
3	3	O
4	3	V
5	3	c
6	3	j
1	4	B
2	4	P
3	4	W
4	4	d
1	5	I
2	5	k

NCS domain segments:

Refine code: 4

Dom-ID	Component-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
2	1	1	GLY	GLY	TYR	TYR	F	F	6 - 143	1 - 138
4	1	1	GLY	GLY	TYR	TYR	M	M	6 - 143	1 - 138
6	1	1	GLY	GLY	TYR	TYR	T	T	6 - 143	1 - 138
8	1	1	GLY	GLY	TYR	TYR	a	AA	6 - 143	1 - 138
10	1	1	GLY	GLY	TYR	TYR	h	HA	6 - 143	1 - 138
12	1	1	GLY	GLY	TYR	TYR	o	OA	6 - 143	1 - 138
1	2	1	VAL	VAL	TYR	TYR	D	D	7 - 143	2 - 138
3	2	1	GLY	GLY	TYR	TYR	K	K	6 - 143	1 - 138
5	2	1	VAL	VAL	TYR	TYR	R	R	7 - 143	2 - 138
7	2	1	VAL	VAL	TYR	TYR	Y	Y	7 - 143	2 - 138
9	2	1	VAL	VAL	TYR	TYR	f	FA	7 - 143	2 - 138
11	2	1	VAL	VAL	TYR	TYR	m	MA	7 - 143	2 - 138
1	1	2	LEU	LEU	PRO	PRO	C	C	4 - 115	2 - 113
4	1	2	LEU	LEU	PRO	PRO	J	J	4 - 115	2 - 113
7	1	2	LEU	LEU	PRO	PRO	Q	Q	4 - 115	2 - 113
10	1	2	LEU	LEU	PRO	PRO	X	X	4 - 115	2 - 113
13	1	2	LEU	LEU	PRO	PRO	e	EA	4 - 115	2 - 113
16	1	2	LEU	LEU	PRO	PRO	l	LA	4 - 115	2 - 113
1	2	2	VAL	VAL	ASN	ASN	C	C	125 - 150	123 - 148
4	2	2	VAL	VAL	ASN	ASN	J	J	125 - 150	123 - 148
7	2	2	VAL	VAL	ASN	ASN	Q	Q	125 - 150	123 - 148
10	2	2	VAL	VAL	ASN	ASN	X	X	125 - 150	123 - 148
13	2	2	VAL	VAL	ASN	ASN	e	EA	125 - 150	123 - 148
16	2	2	VAL	VAL	ASN	ASN	l	LA	125 - 150	123 - 148
2	3	2	LEU	LEU	PRO	PRO	E	E	4 - 115	2 - 113
5	3	2	LEU	LEU	PRO	PRO	L	L	4 - 115	2 - 113
8	3	2	GLY	GLY	PRO	PRO	S	S	3 - 115	1 - 113
11	3	2	GLY	GLY	PRO	PRO	Z	Z	3 - 115	1 - 113
14	3	2	GLY	GLY	PRO	PRO	g	GA	3 - 115	1 - 113
17	3	2	LEU	LEU	PRO	PRO	n	NA	4 - 115	2 - 113
2	4	2	VAL	VAL	ASN	ASN	E	E	125 - 150	123 - 148
5	4	2	VAL	VAL	ASN	ASN	L	L	125 - 150	123 - 148
8	4	2	VAL	VAL	ASN	ASN	S	S	125 - 150	123 - 148
11	4	2	VAL	VAL	ASN	ASN	Z	Z	125 - 150	123 - 148
14	4	2	VAL	VAL	ASN	ASN	g	GA	125 - 150	123 - 148
17	4	2	VAL	VAL	ASN	ASN	n	NA	125 - 150	123 - 148
3	5	2	LEU	LEU	PRO	PRO	G	G	4 - 115	2 - 113
6	5	2	LEU	LEU	PRO	PRO	N	N	4 - 115	2 - 113
9	5	2	LEU	LEU	PRO	PRO	U	U	4 - 115	2 - 113
12	5	2	LEU	LEU	PRO	PRO	b	BA	4 - 115	2 - 113
15	5	2	GLY	GLY	PRO	PRO	i	IA	3 - 115	1 - 113
18	5	2	GLY	GLY	PRO	PRO	p	PA	3 - 115	1 - 113
3	6	2	VAL	VAL	ASN	ASN	G	G	125 - 150	123 - 148
6	6	2	VAL	VAL	ASN	ASN	N	N	125 - 150	123 - 148
9	6	2	VAL	VAL	ASN	ASN	U	U	125 - 150	123 - 148
12	6	2	VAL	VAL	ASN	ASN	b	BA	125 - 150	123 - 148
15	6	2	VAL	VAL	ASN	ASN	i	IA	125 - 150	123 - 148
18	6	2	VAL	VAL	ASN	ASN	p	PA	125 - 150	123 - 148
1	1	3	PRO	PRO	ASP	ASP	A	A	46 - 237	3 - 194
2	1	3	PRO	PRO	TYR	TYR	H	H	46 - 235	3 - 192
3	1	3	PRO	PRO	ASP	ASP	O	O	46 - 237	3 - 194
4	1	3	PRO	PRO	ASP	ASP	V	V	46 - 237	3 - 194
5	1	3	PRO	PRO	ASP	ASP	c	CA	46 - 237	3 - 194
6	1	3	PRO	PRO	GLU	GLU	j	JA	46 - 234	3 - 191
1	2	3	HIS	HIS	LEU	LEU	A	A	247 - 269	204 - 226
2	2	3	HIS	HIS	LEU	LEU	H	H	247 - 269	204 - 226
3	2	3	HIS	HIS	LEU	LEU	O	O	247 - 269	204 - 226
4	2	3	HIS	HIS	LEU	LEU	V	V	247 - 269	204 - 226
5	2	3	HIS	HIS	LEU	LEU	c	CA	247 - 269	204 - 226
6	2	3	HIS	HIS	LEU	LEU	j	JA	247 - 269	204 - 226
1	1	4	GLY	GLY	TYR	TYR	B	B	6 - 143	1 - 138
2	1	4	GLY	GLY	TYR	TYR	P	P	6 - 143	1 - 138
3	1	4	VAL	VAL	TYR	TYR	W	W	7 - 143	2 - 138
4	1	4	GLY	GLY	TYR	TYR	d	DA	6 - 143	1 - 138
1	1	5	GLY	GLY	TYR	TYR	I	I	6 - 143	1 - 138
2	1	5	GLY	GLY	TYR	TYR	k	KA	6 - 143	1 - 138

NCS ensembles :

ID
1
2
3
4
5

Components

#1: Protein

A H O V c j
Ubiquitin thioesterase OTUB1 / Deubiquitinating enzyme OTUB1 / OTU domain-containing ubiquitin aldehyde-binding protein 1 / Otubain-1 / hOTU1 / Ubiquitin-specific-processing protease OTUB1

Details:

Mass: 26531.793 Da / Num. of mol.: 6 / Fragment: UNP residues 45-271
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HSPC263, OTB1, OTU1, OTUB1 / Plasmid: pET26b / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta (DE3) / References: UniProt: Q96FW1, ubiquitinyl hydrolase 1

#2: Protein

B D F I K M P R T W Y a d f h k m o
Ubiquitin-conjugating enzyme E2 variant 2 / DDVit 1 / Enterocyte differentiation-associated factor 1 / EDAF-1 / Enterocyte differentiation-promoting factor 1 / EDPF-1 / MMS2 homolog / Vitamin D3-inducible protein

Details:

Mass: 15662.939 Da / Num. of mol.: 18 / Fragment: UNP residues 6-143
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: MMS2, UBE2V2, UEV2 / Plasmid: pET26b / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta (DE3) / References: UniProt: Q15819

#3: Protein

C E G J L N Q S U X Z b e g i l n p
Ubiquitin-conjugating enzyme E2 N / Bendless-like ubiquitin-conjugating enzyme / Ubc13 / Ubiquitin carrier protein N / Ubiquitin-protein ligase N

Details:

Mass: 16728.234 Da / Num. of mol.: 18 / Fragment: UNP residues 3-150
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: BLU, Ubc13, UBE2N / Plasmid: pET26b / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta (DE3) / References: UniProt: P61088, ubiquitin-protein ligase

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.43 ų/Da / Density % sol: 49.32 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 ; Details: 90mM Tris-HCl buffer (pH 8.5), 19% PEG 3350, 10mM EDTA sodium salt, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: SPring-8 / Beamline: BL41XU / Wavelength: 1 Å
• Detector: Type: RAYONIX MX225HE / Detector: CCD / Date: May 20, 2011 / Details: mirrors
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 3.15→50 Å / Num. all: 121981 / Num. obs: 121981 / % possible obs: 96.9 % / Observed criterion σ(I): 0 / R_merge(I) obs: 0.083 / Net I/σ(I): 16.1
• Reflection shell: Resolution: 3.15→3.2 Å / R_merge(I) obs: 0.322 / Mean I/σ(I) obs: 3.08 / % possible all: 92.6

Processing

Software

Name	Version	Classification
ADSC	Quantum	data collection
MOLREP		phasing
REFMAC	5.5.0109	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: pdb entries 2ZFY and 1J7D

2zfy

1j7d

Resolution: 3.15→50 Å / Cor.coef. F_o:F_c: 0.937 / Cor.coef. F_o:F_c free: 0.891 / SU B: 70.677 / SU ML: 0.518 / Cross valid method: THROUGHOUT / ESU R Free: 0.614 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2806	5967	5 %	RANDOM
Rwork	0.22312	-	-	-
obs	0.22601	112834	96.81 %	-
all	-	121981	-	-

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

Displacement parameters

B_iso mean: 80.702 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-4.5 Å2	0 Å2	0.27 Å2
2-	-	2.78 Å2	0 Å2
3-	-	-	1.72 Å2

Refinement step

Cycle: LAST / Resolution: 3.15→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	51450	0	0	0	51450

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.022	52637
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.009	1.98	71362
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.007	5	6357
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.828	24.265	2436
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.788	15	9369
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.01	15	378
X-RAY DIFFRACTION	r_chiral_restr	0.067	0.2	7763
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.021	40060
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.12	1.5	32177
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.238	2	52298
X-RAY DIFFRACTION	r_scbond_it	0.355	3	20460
X-RAY DIFFRACTION	r_scangle_it	0.631	4.5	19064
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Dom-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Ens-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	D	2188	MEDIUM POSITIONAL	0.46	0.5
1	F	2188	MEDIUM POSITIONAL	0.38	0.5
1	K	2188	MEDIUM POSITIONAL	0.4	0.5
1	M	2188	MEDIUM POSITIONAL	0.39	0.5
1	R	2188	MEDIUM POSITIONAL	0.5	0.5
1	T	2188	MEDIUM POSITIONAL	0.42	0.5
1	D	2188	MEDIUM THERMAL	0.13	2
1	F	2188	MEDIUM THERMAL	0.12	2
1	K	2188	MEDIUM THERMAL	0.13	2
1	M	2188	MEDIUM THERMAL	0.12	2
1	R	2188	MEDIUM THERMAL	0.13	2
1	T	2188	MEDIUM THERMAL	0.12	2
2	C	3324	MEDIUM POSITIONAL	0.48	0.5
2	E	3324	MEDIUM POSITIONAL	0.48	0.5
2	G	3324	MEDIUM POSITIONAL	0.46	0.5
2	J	3324	MEDIUM POSITIONAL	0.48	0.5
2	L	3324	MEDIUM POSITIONAL	0.48	0.5
2	N	3324	MEDIUM POSITIONAL	0.49	0.5
2	C	3324	MEDIUM THERMAL	0.14	2
2	E	3324	MEDIUM THERMAL	0.12	2
2	G	3324	MEDIUM THERMAL	0.12	2
2	J	3324	MEDIUM THERMAL	0.13	2
2	L	3324	MEDIUM THERMAL	0.14	2
2	N	3324	MEDIUM THERMAL	0.11	2
3	A	1676	MEDIUM POSITIONAL	0.43	0.5
3	H	1676	MEDIUM POSITIONAL	0.42	0.5
3	O	1676	MEDIUM POSITIONAL	0.38	0.5
3	V	1676	MEDIUM POSITIONAL	0.39	0.5
3	c	1676	MEDIUM POSITIONAL	0.4	0.5
3	j	1676	MEDIUM POSITIONAL	0.48	0.5
3	A	1676	MEDIUM THERMAL	0.1	2
3	H	1676	MEDIUM THERMAL	0.09	2
3	O	1676	MEDIUM THERMAL	0.11	2
3	V	1676	MEDIUM THERMAL	0.11	2
3	c	1676	MEDIUM THERMAL	0.11	2
3	j	1676	MEDIUM THERMAL	0.09	2
4	B	1092	MEDIUM POSITIONAL	0.33	0.5
4	P	1092	MEDIUM POSITIONAL	0.5	0.5
4	W	1092	MEDIUM POSITIONAL	0.39	0.5
4	d	1092	MEDIUM POSITIONAL	0.35	0.5
4	B	1092	MEDIUM THERMAL	0.12	2
4	P	1092	MEDIUM THERMAL	0.12	2
4	W	1092	MEDIUM THERMAL	0.1	2
4	d	1092	MEDIUM THERMAL	0.13	2
5	I	1096	MEDIUM POSITIONAL	0.32	0.5
5	I	1096	MEDIUM THERMAL	0.08	2

LS refinement shell

Resolution: 3.15→3.231 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.365	417	-
Rwork	0.328	7840	-
obs	-	-	92.3 %

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	8.5385	-0.1271	1.6969	4.2952	0.4758	4.1395	0.1696	-0.1758	0.1206	0.0854	-0.1068	-0.6086	0.074	0.721	-0.0627	0.2797	-0.0763	0.0427	0.6119	-0.0864	0.4133	51.904	30.87	104.248
2	1.8131	-0.2108	-0.8149	4.4283	4.2386	9.6507	-0.1278	0.0846	0.1616	-0.2825	0.1344	-0.0486	-0.4209	0.1933	-0.0066	0.227	0.0601	-0.0592	0.2181	-0.1119	0.2313	19.807	58.835	132.532
3	11.6571	1.8205	-2.633	4.2251	0.5349	7.0088	-0.0529	0.2269	0.0577	-0.0184	0.0145	-0.0545	-0.1402	-0.0318	0.0384	0.1261	-0.0202	-0.0435	0.1473	-0.0576	0.0471	18.363	40.557	105.401
4	4.2032	-1.1388	-2.8588	4.9413	2.5643	11.6749	0.2867	-0.2935	0.2678	-0.4735	-0.0448	0.1491	-1.6597	0.3071	-0.2419	0.4721	-0.0182	0.1442	0.2514	0.0804	0.5469	89.482	57.136	104.054
5	11.6443	-0.3379	-3.8211	6.4545	2.0271	4.3785	0.1482	0.4903	-0.5225	-0.2395	-0.5347	0.8964	-0.05	-1.03	0.3865	0.3386	0.0388	-0.1302	0.5007	-0.0069	0.2621	86.999	34.924	80.262
6	8.5969	-3.5043	-3.8424	3.6212	0.8	3.6137	0.0951	-0.3725	0.5055	0.166	0.035	-0.3547	-0.1887	0.1109	-0.1301	0.2353	-0.0585	-0.052	0.1685	-0.1009	0.1171	45.002	14.992	74.858
7	4.0241	-1.0577	1.1429	2.1431	-0.0947	12.5571	0.0801	0.1675	0.3825	-0.147	-0.0427	-0.1354	-0.3109	-0.2435	-0.0374	0.1069	-0.0613	0.0212	0.0881	-0.0231	0.1246	14.433	26.588	78.191
8	5.0507	-0.4305	2.2152	2.8611	0.7205	5.8551	0.0347	-0.3129	-0.2707	0.1449	0.1223	-0.5125	0.1253	1.7762	-0.157	0.5291	-0.1825	-0.0316	1.7682	0.0306	0.8488	51.616	76.148	107.113
9	4.6323	1.8013	1.1022	5.788	5.6512	14.6593	-0.5109	0.0184	0.8669	-0.3147	-0.1031	0.9506	-0.4729	0.3639	0.614	0.2783	-0.0463	-0.1309	0.3226	0.0513	0.6425	20.484	103.492	134.322
10	11.6188	2.4475	-0.2197	5.6489	-0.166	4.9796	-0.113	0.266	-0.0862	0.1832	-0.2011	-0.2686	-0.0326	0.643	0.3141	0.3233	-0.1313	-0.1073	0.4245	0.1801	0.262	18.156	87.326	106.158
11	3.5886	-1.6744	-0.5765	4.4352	3.1076	6.0778	-0.1459	0.216	-0.1121	-0.0249	0.1856	0.136	-0.1523	-0.0461	-0.0397	0.2009	-0.1145	0.0408	0.3339	0.2276	0.3374	88.8	103.743	103.963
12	14.1933	0.7072	-2.8528	4.3679	0.2713	5.3572	0.3008	0.0662	-0.7434	-0.2071	-0.5984	0.6246	0.3068	-1.0313	0.2977	0.335	-0.0783	-0.1144	0.4645	0.0347	0.4149	86.822	81.077	80.342
13	11.7725	-2.9807	-3.1298	2.7369	-0.096	3.3848	0.1566	-0.3325	0.1318	0.1358	0.0654	-0.0277	-0.1884	0.0017	-0.222	0.293	-0.0602	-0.0196	0.1988	0.0273	0.2656	44.977	61.286	75.868
14	2.6149	-0.9071	0.661	2.3532	0.7	10.9653	-0.1404	0.0127	0.2756	-0.1365	-0.2126	0.0183	-0.2235	-0.2576	0.353	0.1988	-0.0121	0.0019	0.2755	0.113	0.3859	14.502	73.18	78.81
15	6.1256	-0.3861	2.6039	3.0857	-0.3785	4.041	0.1226	-0.0201	-0.6863	-0.0049	-0.0025	0.0415	0.3179	0.2876	-0.1201	0.3172	-0.0459	0.0292	0.4745	0.0113	0.4127	52.365	119.64	105.681
16	2.5703	-0.9032	-1.2725	6.8847	5.8623	10.0707	-0.5603	-1.1519	0.3524	0.3387	0.7334	-0.041	0.0678	0.6674	-0.1731	0.4462	0.3598	-0.099	1.0125	-0.2976	0.4793	20.019	150.649	131.139
17	10.8056	2.1046	-0.3473	4.076	1.1404	2.7654	-0.043	-0.2022	-0.3649	-0.0451	-0.093	0.0358	-0.1122	-0.1333	0.136	0.2727	0.0729	-0.0805	0.2387	0.0254	0.15	18.916	131.665	104.292
18	1.3668	-0.4116	-1.402	6.2068	3.5439	8.2798	0.1541	0.0949	0.2764	-0.1484	0.3047	-0.2842	-0.4061	-0.0559	-0.4588	0.2255	-0.0304	0.0693	0.2353	0.1751	0.415	89.065	148.013	102.306
19	14.0764	2.7144	-3.9665	5.3862	-0.7628	4.4716	0.0195	0.5082	-0.0188	-0.4693	-0.0088	0.1154	0.2215	-0.7065	-0.0108	0.2709	-0.0818	-0.0674	0.4401	0.1355	0.065	87.298	125.432	78.992
20	9.4045	-3.8674	-4.5293	2.8229	0.1083	5.2556	0.1891	-0.7341	0.8035	0.0621	0.1035	-0.4724	-0.1846	0.3187	-0.2925	0.3225	-0.1704	-0.0228	0.28	-0.0812	0.512	45.285	105.777	73.838
21	3.8692	-0.5344	1.2278	1.9703	0.4175	12.3417	0.0222	0.3063	0.2189	-0.1106	-0.065	-0.2726	-0.1633	-0.5446	0.0428	0.1949	-0.1112	0.0621	0.2332	-0.044	0.297	14.813	117.477	76.954
22	7.0269	0.1249	-2.8906	3.2813	-0.3172	4.7189	0.1763	-0.0042	0.7283	-0.0095	-0.0135	-0.0037	-0.3307	0.365	-0.1627	0.3386	0.0741	-0.0489	0.4358	0.029	0.3623	1.353	177.798	23.168
23	2.1706	1.273	0.6817	4.5466	4.6694	9.3808	-0.4397	0.9069	-0.4623	-0.3357	0.6866	0.0211	-0.0622	0.5782	-0.247	0.4588	-0.2713	0.1076	0.9718	-0.3243	0.484	-30.867	146.722	-2.553
24	10.988	-1.8066	0.6214	4.1177	1.1272	2.5293	-0.1928	0.124	0.3963	0.198	0.1285	0.0333	0.0469	-0.1423	0.0642	0.2896	-0.0633	0.0482	0.2361	-0.0387	0.1825	-32.09	165.804	24.191
25	1.1261	0.4553	0.9184	6.024	3.5994	9.8596	0.184	-0.1558	-0.2817	0.0956	0.2208	-0.141	0.5501	0.0683	-0.4048	0.2403	0.0414	-0.106	0.2348	0.1695	0.4336	38.099	149.475	26.238
26	12.5058	-0.8972	2.7001	4.1172	-0.7794	4.3215	0.0267	-0.6471	0.1279	0.5247	0.0249	0.2098	-0.2448	-0.7227	-0.0516	0.3247	0.0722	0.0145	0.4493	0.1184	0.0658	36.27	172.013	49.563
27	10.961	3.9331	4.162	3.0653	1.2809	4.2876	0.1186	0.8316	-0.7363	-0.0591	0.0607	-0.4474	0.2375	0.2622	-0.1793	0.3191	0.1458	0.0156	0.1966	-0.0601	0.4948	-5.738	191.653	54.68
28	4.0198	0.7607	-1.3075	1.8023	0.6612	12.0674	0.0089	-0.2012	-0.3035	0.0775	-0.0222	-0.1546	0.2133	-0.4421	0.0133	0.2023	0.0935	-0.0731	0.1551	-0.0098	0.3325	-36.217	179.993	51.592
29	9.3405	0.072	-2.4481	3.7557	0.6192	4.1766	0.1629	0.138	-0.0971	-0.0699	-0.1505	-0.6797	-0.0969	0.6447	-0.0124	0.3255	0.0555	-0.058	0.5646	-0.0664	0.4073	1.05	129.818	23.788
30	1.766	0.6292	0.6687	4.3693	4.0485	9.9391	-0.1431	-0.1224	-0.1568	0.225	0.1696	-0.0327	0.4734	0.1155	-0.0265	0.2062	-0.0432	0.0115	0.235	-0.0922	0.2533	-31.112	101.322	-4.011
31	10.9507	-1.9839	1.1956	5.171	1.1869	5.8045	-0.1125	-0.0577	0.0609	0.038	0.0345	-0.0873	0.1198	0.0148	0.078	0.1397	-0.0053	0.0082	0.1569	-0.0619	0.0275	-32.661	119.485	22.996
32	4.7841	1.6505	2.7431	4.6021	2.4328	9.271	0.4349	0.2927	-0.1378	0.427	-0.132	0.2141	1.4759	0.239	-0.3029	0.5356	0.0201	-0.1725	0.2154	0.0803	0.5635	38.484	103.059	24.452
33	13.4106	0.6259	3.4743	5.307	2.2532	4.1723	0.2159	-0.4241	0.6344	0.3775	-0.5387	0.9744	0.1708	-1.0191	0.3228	0.3651	-0.0603	0.0987	0.4737	-0.0013	0.2321	36.056	125.217	48.266
34	9.8319	3.1772	3.6504	3.1357	1.1226	3.1132	-0.0005	0.4445	-0.5591	-0.1353	0.0768	-0.3149	0.227	0.1457	-0.0763	0.2914	0.034	-0.0181	0.1501	-0.1029	0.1039	-6.029	145.176	53.704
35	4.6514	1.4337	-1.3832	1.3432	0.9401	13.5529	-0.0269	-0.3118	-0.2193	0.0601	0.0047	-0.0564	0.3359	-0.2199	0.0222	0.1463	0.0662	-0.0223	0.1036	-0.0217	0.0561	-36.545	133.6	50.28
36	4.404	0.6101	-2.2154	2.6029	0.7983	4.2347	0.0036	0.19	0.1969	-0.1225	-0.026	-0.5938	-0.1981	1.5575	0.0224	0.6174	0.161	0.0246	1.834	0.1625	0.8685	0.697	84.005	21.775
37	5.1309	-1.3092	-1.6468	5.304	6.2987	13.4063	-0.4752	0.0093	-0.8002	0.1744	-0.1564	1.0396	0.2684	0.6417	0.6316	0.3273	0.0389	0.1056	0.3459	0.0651	0.6653	-30.495	56.689	-5.829
38	11.2957	-2.8492	0.1878	6.6403	0.0741	5.4594	-0.1445	-0.4433	0.0474	-0.0114	-0.1815	-0.3563	0.002	0.6458	0.3261	0.2979	0.1549	0.0799	0.4728	0.226	0.2853	-32.879	72.815	22.41
39	3.1537	1.9214	0.0614	4.8025	4.0117	8.0598	-0.0876	-0.1343	0.1768	0.0734	0.0555	0.1474	0.2199	0.0559	0.0322	0.1975	0.0969	-0.0902	0.3442	0.2485	0.3535	37.826	56.461	24.594
40	12.118	-0.3036	2.8067	4.5318	1.3588	4.5433	0.2273	-0.2208	0.9329	0.0836	-0.5966	0.4875	-0.2112	-1.1146	0.3693	0.3517	0.051	0.1274	0.5413	0.0767	0.4967	35.806	79.14	48.136
41	12.3846	2.5726	3.8673	2.5425	0.6795	3.8299	0.1189	0.3307	-0.307	-0.0698	0.0748	-0.1082	0.2661	0.0536	-0.1937	0.3142	0.0383	0.0235	0.1723	0.0714	0.2698	-6.038	98.901	52.631
42	2.7169	1.0052	-0.39	1.9699	0.7639	13.1085	-0.1458	-0.0485	-0.234	0.0769	-0.1057	0.0815	0.3165	-0.1998	0.2515	0.223	-0.0013	-0.0009	0.2042	0.1132	0.4733	-36.495	87.071	49.636

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	45 - 270
2	X-RAY DIFFRACTION	2	B	6 - 143
3	X-RAY DIFFRACTION	3	C	4 - 150
4	X-RAY DIFFRACTION	4	D	7 - 143
5	X-RAY DIFFRACTION	5	E	4 - 150
6	X-RAY DIFFRACTION	6	F	6 - 143
7	X-RAY DIFFRACTION	7	G	4 - 150
8	X-RAY DIFFRACTION	8	H	45 - 270
9	X-RAY DIFFRACTION	9	I	6 - 143
10	X-RAY DIFFRACTION	10	J	4 - 150
11	X-RAY DIFFRACTION	11	K	6 - 143
12	X-RAY DIFFRACTION	12	L	4 - 150
13	X-RAY DIFFRACTION	13	M	6 - 143
14	X-RAY DIFFRACTION	14	N	4 - 150
15	X-RAY DIFFRACTION	15	O	45 - 271
16	X-RAY DIFFRACTION	16	P	6 - 143
17	X-RAY DIFFRACTION	17	Q	4 - 150
18	X-RAY DIFFRACTION	18	R	7 - 143
19	X-RAY DIFFRACTION	19	S	3 - 150
20	X-RAY DIFFRACTION	20	T	6 - 143
21	X-RAY DIFFRACTION	21	U	4 - 150
22	X-RAY DIFFRACTION	22	V	45 - 271
23	X-RAY DIFFRACTION	23	W	7 - 143
24	X-RAY DIFFRACTION	24	X	4 - 150
25	X-RAY DIFFRACTION	25	Y	7 - 143
26	X-RAY DIFFRACTION	26	Z	3 - 150
27	X-RAY DIFFRACTION	27	a	6 - 143
28	X-RAY DIFFRACTION	28	b	4 - 150
29	X-RAY DIFFRACTION	29	c	45 - 270
30	X-RAY DIFFRACTION	30	d	6 - 143
31	X-RAY DIFFRACTION	31	e	4 - 150
32	X-RAY DIFFRACTION	32	f	7 - 143
33	X-RAY DIFFRACTION	33	g	3 - 150
34	X-RAY DIFFRACTION	34	h	6 - 143
35	X-RAY DIFFRACTION	35	i	3 - 150
36	X-RAY DIFFRACTION	36	j	46 - 270
37	X-RAY DIFFRACTION	37	k	6 - 143
38	X-RAY DIFFRACTION	38	l	4 - 150
39	X-RAY DIFFRACTION	39	m	7 - 143
40	X-RAY DIFFRACTION	40	n	4 - 150
41	X-RAY DIFFRACTION	41	o	6 - 143
42	X-RAY DIFFRACTION	42	p	3 - 150