PDB-5dzk: Crystal structure of the active form of the proteolytic complex c...

ID or keywords:

Entry

Database: PDB / ID: 5dzk

Title

Crystal structure of the active form of the proteolytic complex clpP1 and clpP2

Components

ATP-dependent Clp protease proteolytic subunit 1
ATP-dependent Clp protease proteolytic subunit 2
BEZ-LEU-LEU

Keywords

HYDROLASE

Function / homology

Function and homology information

endopeptidase Clp / endopeptidase Clp complex / ATP-dependent peptidase activity / protein quality control for misfolded or incompletely synthesized proteins / peptidoglycan-based cell wall / ATPase binding / serine-type endopeptidase activity / plasma membrane / cytosol / cytoplasm
Similarity search - Function

Biological species

Mycobacterium tuberculosis (bacteria)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 3.07 Å

Authors

LI, M. / Wlodawer, A. / Maurizi, M.

Citation

Journal: J.Biol.Chem. / Year: 2016
Title: Structure and Functional Properties of the Active Form of the Proteolytic Complex, ClpP1P2, from Mycobacterium tuberculosis.
Authors: Li, M. / Kandror, O. / Akopian, T. / Dharkar, P. / Wlodawer, A. / Maurizi, M.R. / Goldberg, A.L.

History

Deposition	Sep 25, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 17, 2016	Provider: repository / Type: Initial release
Revision 1.1	Feb 24, 2016	Group: Database references
Revision 1.2	Apr 13, 2016	Group: Database references
Revision 1.3	Apr 2, 2025	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_oper_list / struct_ncs_dom_lim Item: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	5dzk_validation.pdf.gz	665.2 KB	Display	wwPDB validaton report
Full document	5dzk_full_validation.pdf.gz	724.1 KB	Display
Data in XML	5dzk_validation.xml.gz	163.7 KB	Display
Data in CIF	5dzk_validation.cif.gz	223.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/dz/5dzk ftp://data.pdbj.org/pub/pdb/validation_reports/dz/5dzk	HTTPS FTP

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Related structure data

Related structure data	5e0sC C: citing same article (ref.)
Similar structure data	5c90-d 3v5i-1 5e0s-2 4u0g-1 6iw7-d 2fzs-d 3p2l-1 4ryf-d 5e0s-1 3v5e-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: ATP-dependent Clp protease proteolytic subunit 2

O: BEZ-LEU-LEU

B: ATP-dependent Clp protease proteolytic subunit 2

P: BEZ-LEU-LEU

C: ATP-dependent Clp protease proteolytic subunit 2

Q: BEZ-LEU-LEU

D: ATP-dependent Clp protease proteolytic subunit 2

R: BEZ-LEU-LEU

E: ATP-dependent Clp protease proteolytic subunit 2

S: BEZ-LEU-LEU

F: ATP-dependent Clp protease proteolytic subunit 2

T: BEZ-LEU-LEU

G: ATP-dependent Clp protease proteolytic subunit 2

U: BEZ-LEU-LEU

H: ATP-dependent Clp protease proteolytic subunit 1

V: BEZ-LEU-LEU

I: ATP-dependent Clp protease proteolytic subunit 1

W: BEZ-LEU-LEU

J: ATP-dependent Clp protease proteolytic subunit 1

X: BEZ-LEU-LEU

K: ATP-dependent Clp protease proteolytic subunit 1

Y: BEZ-LEU-LEU

L: ATP-dependent Clp protease proteolytic subunit 1

Z: BEZ-LEU-LEU

M: ATP-dependent Clp protease proteolytic subunit 1

1: BEZ-LEU-LEU

N: ATP-dependent Clp protease proteolytic subunit 1

2: BEZ-LEU-LEU

a: ATP-dependent Clp protease proteolytic subunit 2

o: BEZ-LEU-LEU

b: ATP-dependent Clp protease proteolytic subunit 2

p: BEZ-LEU-LEU

c: ATP-dependent Clp protease proteolytic subunit 2

q: BEZ-LEU-LEU

d: ATP-dependent Clp protease proteolytic subunit 2

r: BEZ-LEU-LEU

e: ATP-dependent Clp protease proteolytic subunit 2

s: BEZ-LEU-LEU

f: ATP-dependent Clp protease proteolytic subunit 2

t: BEZ-LEU-LEU

g: ATP-dependent Clp protease proteolytic subunit 2

u: BEZ-LEU-LEU

h: ATP-dependent Clp protease proteolytic subunit 1

v: BEZ-LEU-LEU

i: ATP-dependent Clp protease proteolytic subunit 1

w: BEZ-LEU-LEU

j: ATP-dependent Clp protease proteolytic subunit 1

x: BEZ-LEU-LEU

k: ATP-dependent Clp protease proteolytic subunit 1

y: BEZ-LEU-LEU

l: ATP-dependent Clp protease proteolytic subunit 1

z: BEZ-LEU-LEU

m: ATP-dependent Clp protease proteolytic subunit 1

3: BEZ-LEU-LEU

n: ATP-dependent Clp protease proteolytic subunit 1

4: BEZ-LEU-LEU

644 kDa, 56 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: ATP-dependent Clp protease proteolytic subunit 2

O: BEZ-LEU-LEU

B: ATP-dependent Clp protease proteolytic subunit 2

P: BEZ-LEU-LEU

C: ATP-dependent Clp protease proteolytic subunit 2

Q: BEZ-LEU-LEU

D: ATP-dependent Clp protease proteolytic subunit 2

R: BEZ-LEU-LEU

E: ATP-dependent Clp protease proteolytic subunit 2

S: BEZ-LEU-LEU

F: ATP-dependent Clp protease proteolytic subunit 2

T: BEZ-LEU-LEU

G: ATP-dependent Clp protease proteolytic subunit 2

U: BEZ-LEU-LEU

H: ATP-dependent Clp protease proteolytic subunit 1

V: BEZ-LEU-LEU

I: ATP-dependent Clp protease proteolytic subunit 1

W: BEZ-LEU-LEU

J: ATP-dependent Clp protease proteolytic subunit 1

X: BEZ-LEU-LEU

K: ATP-dependent Clp protease proteolytic subunit 1

Y: BEZ-LEU-LEU

L: ATP-dependent Clp protease proteolytic subunit 1

Z: BEZ-LEU-LEU

M: ATP-dependent Clp protease proteolytic subunit 1

1: BEZ-LEU-LEU

N: ATP-dependent Clp protease proteolytic subunit 1

2: BEZ-LEU-LEU

defined by author
322 kDa, 28 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

a: ATP-dependent Clp protease proteolytic subunit 2

o: BEZ-LEU-LEU

b: ATP-dependent Clp protease proteolytic subunit 2

p: BEZ-LEU-LEU

c: ATP-dependent Clp protease proteolytic subunit 2

q: BEZ-LEU-LEU

d: ATP-dependent Clp protease proteolytic subunit 2

r: BEZ-LEU-LEU

e: ATP-dependent Clp protease proteolytic subunit 2

s: BEZ-LEU-LEU

f: ATP-dependent Clp protease proteolytic subunit 2

t: BEZ-LEU-LEU

g: ATP-dependent Clp protease proteolytic subunit 2

u: BEZ-LEU-LEU

h: ATP-dependent Clp protease proteolytic subunit 1

v: BEZ-LEU-LEU

i: ATP-dependent Clp protease proteolytic subunit 1

w: BEZ-LEU-LEU

j: ATP-dependent Clp protease proteolytic subunit 1

x: BEZ-LEU-LEU

k: ATP-dependent Clp protease proteolytic subunit 1

y: BEZ-LEU-LEU

l: ATP-dependent Clp protease proteolytic subunit 1

z: BEZ-LEU-LEU

m: ATP-dependent Clp protease proteolytic subunit 1

3: BEZ-LEU-LEU

n: ATP-dependent Clp protease proteolytic subunit 1

4: BEZ-LEU-LEU

defined by author
322 kDa, 28 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	205.940, 183.350, 188.450
Angle α, β, γ (deg.)	90.00, 94.44, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
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	ILE	ILE	LEU	LEU	A	A	15 - 209	15 - 209
2	1	ILE	ILE	LEU	LEU	B	C	15 - 209	15 - 209
1	2	ILE	ILE	SER	SER	A	A	15 - 210	15 - 210
2	2	ILE	ILE	SER	SER	C	E	15 - 210	15 - 210
1	3	ILE	ILE	SER	SER	A	A	15 - 210	15 - 210
2	3	ILE	ILE	SER	SER	D	G	15 - 210	15 - 210
1	4	ILE	ILE	LEU	LEU	A	A	15 - 209	15 - 209
2	4	ILE	ILE	LEU	LEU	E	I	15 - 209	15 - 209
1	5	ILE	ILE	SER	SER	A	A	15 - 210	15 - 210
2	5	ILE	ILE	SER	SER	F	K	15 - 210	15 - 210
1	6	ILE	ILE	LYS	LYS	A	A	15 - 208	15 - 208
2	6	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
1	7	ILE	ILE	LEU	LEU	A	A	15 - 209	15 - 209
2	7	ILE	ILE	LEU	LEU	a	CA	15 - 209	15 - 209
1	8	ILE	ILE	LEU	LEU	A	A	15 - 209	15 - 209
2	8	ILE	ILE	LEU	LEU	b	EA	15 - 209	15 - 209
1	9	ILE	ILE	LEU	LEU	A	A	15 - 209	15 - 209
2	9	ILE	ILE	LEU	LEU	c	GA	15 - 209	15 - 209
1	10	ILE	ILE	SER	SER	A	A	15 - 210	15 - 210
2	10	ILE	ILE	SER	SER	d	IA	15 - 210	15 - 210
1	11	ILE	ILE	LEU	LEU	A	A	15 - 209	15 - 209
2	11	ILE	ILE	LEU	LEU	e	KA	15 - 209	15 - 209
1	12	ILE	ILE	SER	SER	A	A	15 - 210	15 - 210
2	12	ILE	ILE	SER	SER	f	MA	15 - 210	15 - 210
1	13	ILE	ILE	SER	SER	A	A	15 - 210	15 - 210
2	13	ILE	ILE	SER	SER	g	OA	15 - 210	15 - 210
1	14	ILE	ILE	LEU	LEU	B	C	15 - 209	15 - 209
2	14	ILE	ILE	LEU	LEU	C	E	15 - 209	15 - 209
1	15	ILE	ILE	LEU	LEU	B	C	15 - 209	15 - 209
2	15	ILE	ILE	LEU	LEU	D	G	15 - 209	15 - 209
1	16	ILE	ILE	ALA	ALA	B	C	15 - 214	15 - 214
2	16	ILE	ILE	ALA	ALA	E	I	15 - 214	15 - 214
1	17	ILE	ILE	LEU	LEU	B	C	15 - 209	15 - 209
2	17	ILE	ILE	LEU	LEU	F	K	15 - 209	15 - 209
1	18	ILE	ILE	LYS	LYS	B	C	15 - 208	15 - 208
2	18	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
1	19	ILE	ILE	SER	SER	B	C	15 - 210	15 - 210
2	19	ILE	ILE	SER	SER	a	CA	15 - 210	15 - 210
1	20	ILE	ILE	ALA	ALA	B	C	15 - 214	15 - 214
2	20	ILE	ILE	ALA	ALA	b	EA	15 - 214	15 - 214
1	21	ILE	ILE	SER	SER	B	C	15 - 210	15 - 210
2	21	ILE	ILE	SER	SER	c	GA	15 - 210	15 - 210
1	22	ILE	ILE	LEU	LEU	B	C	15 - 209	15 - 209
2	22	ILE	ILE	LEU	LEU	d	IA	15 - 209	15 - 209
1	23	ILE	ILE	ALA	ALA	B	C	15 - 214	15 - 214
2	23	ILE	ILE	ALA	ALA	e	KA	15 - 214	15 - 214
1	24	ILE	ILE	LEU	LEU	B	C	15 - 209	15 - 209
2	24	ILE	ILE	LEU	LEU	f	MA	15 - 209	15 - 209
1	25	ILE	ILE	LEU	LEU	B	C	15 - 209	15 - 209
2	25	ILE	ILE	LEU	LEU	g	OA	15 - 209	15 - 209
1	26	ILE	ILE	SER	SER	C	E	15 - 210	15 - 210
2	26	ILE	ILE	SER	SER	D	G	15 - 210	15 - 210
1	27	ILE	ILE	LEU	LEU	C	E	15 - 209	15 - 209
2	27	ILE	ILE	LEU	LEU	E	I	15 - 209	15 - 209
1	28	ILE	ILE	SER	SER	C	E	15 - 210	15 - 210
2	28	ILE	ILE	SER	SER	F	K	15 - 210	15 - 210
1	29	ILE	ILE	LYS	LYS	C	E	15 - 208	15 - 208
2	29	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
1	30	ILE	ILE	LEU	LEU	C	E	15 - 209	15 - 209
2	30	ILE	ILE	LEU	LEU	a	CA	15 - 209	15 - 209
1	31	ILE	ILE	LEU	LEU	C	E	15 - 209	15 - 209
2	31	ILE	ILE	LEU	LEU	b	EA	15 - 209	15 - 209
1	32	ILE	ILE	LEU	LEU	C	E	15 - 209	15 - 209
2	32	ILE	ILE	LEU	LEU	c	GA	15 - 209	15 - 209
1	33	ILE	ILE	SER	SER	C	E	15 - 210	15 - 210
2	33	ILE	ILE	SER	SER	d	IA	15 - 210	15 - 210
1	34	ILE	ILE	LEU	LEU	C	E	15 - 209	15 - 209
2	34	ILE	ILE	LEU	LEU	e	KA	15 - 209	15 - 209
1	35	ILE	ILE	SER	SER	C	E	15 - 210	15 - 210
2	35	ILE	ILE	SER	SER	f	MA	15 - 210	15 - 210
1	36	ILE	ILE	SER	SER	C	E	15 - 210	15 - 210
2	36	ILE	ILE	SER	SER	g	OA	15 - 210	15 - 210
1	37	ILE	ILE	LEU	LEU	D	G	15 - 209	15 - 209
2	37	ILE	ILE	LEU	LEU	E	I	15 - 209	15 - 209
1	38	ILE	ILE	SER	SER	D	G	15 - 210	15 - 210
2	38	ILE	ILE	SER	SER	F	K	15 - 210	15 - 210
1	39	ILE	ILE	LYS	LYS	D	G	15 - 208	15 - 208
2	39	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
1	40	ILE	ILE	LEU	LEU	D	G	15 - 209	15 - 209
2	40	ILE	ILE	LEU	LEU	a	CA	15 - 209	15 - 209
1	41	ILE	ILE	LEU	LEU	D	G	15 - 209	15 - 209
2	41	ILE	ILE	LEU	LEU	b	EA	15 - 209	15 - 209
1	42	ILE	ILE	LEU	LEU	D	G	15 - 209	15 - 209
2	42	ILE	ILE	LEU	LEU	c	GA	15 - 209	15 - 209
1	43	ILE	ILE	SER	SER	D	G	15 - 210	15 - 210
2	43	ILE	ILE	SER	SER	d	IA	15 - 210	15 - 210
1	44	ILE	ILE	LEU	LEU	D	G	15 - 209	15 - 209
2	44	ILE	ILE	LEU	LEU	e	KA	15 - 209	15 - 209
1	45	ILE	ILE	SER	SER	D	G	15 - 210	15 - 210
2	45	ILE	ILE	SER	SER	f	MA	15 - 210	15 - 210
1	46	ILE	ILE	SER	SER	D	G	15 - 210	15 - 210
2	46	ILE	ILE	SER	SER	g	OA	15 - 210	15 - 210
1	47	ILE	ILE	LEU	LEU	E	I	15 - 209	15 - 209
2	47	ILE	ILE	LEU	LEU	F	K	15 - 209	15 - 209
1	48	ILE	ILE	LYS	LYS	E	I	15 - 208	15 - 208
2	48	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
1	49	ILE	ILE	SER	SER	E	I	15 - 210	15 - 210
2	49	ILE	ILE	SER	SER	a	CA	15 - 210	15 - 210
1	50	ILE	ILE	ALA	ALA	E	I	15 - 214	15 - 214
2	50	ILE	ILE	ALA	ALA	b	EA	15 - 214	15 - 214
1	51	ILE	ILE	SER	SER	E	I	15 - 210	15 - 210
2	51	ILE	ILE	SER	SER	c	GA	15 - 210	15 - 210
1	52	ILE	ILE	LEU	LEU	E	I	15 - 209	15 - 209
2	52	ILE	ILE	LEU	LEU	d	IA	15 - 209	15 - 209
1	53	ILE	ILE	ALA	ALA	E	I	15 - 214	15 - 214
2	53	ILE	ILE	ALA	ALA	e	KA	15 - 214	15 - 214
1	54	ILE	ILE	LEU	LEU	E	I	15 - 209	15 - 209
2	54	ILE	ILE	LEU	LEU	f	MA	15 - 209	15 - 209
1	55	ILE	ILE	LEU	LEU	E	I	15 - 209	15 - 209
2	55	ILE	ILE	LEU	LEU	g	OA	15 - 209	15 - 209
1	56	ILE	ILE	LYS	LYS	F	K	15 - 208	15 - 208
2	56	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
1	57	ILE	ILE	LEU	LEU	F	K	15 - 209	15 - 209
2	57	ILE	ILE	LEU	LEU	a	CA	15 - 209	15 - 209
1	58	ILE	ILE	LEU	LEU	F	K	15 - 209	15 - 209
2	58	ILE	ILE	LEU	LEU	b	EA	15 - 209	15 - 209
1	59	ILE	ILE	LEU	LEU	F	K	15 - 209	15 - 209
2	59	ILE	ILE	LEU	LEU	c	GA	15 - 209	15 - 209
1	60	ILE	ILE	SER	SER	F	K	15 - 210	15 - 210
2	60	ILE	ILE	SER	SER	d	IA	15 - 210	15 - 210
1	61	ILE	ILE	LEU	LEU	F	K	15 - 209	15 - 209
2	61	ILE	ILE	LEU	LEU	e	KA	15 - 209	15 - 209
1	62	ILE	ILE	SER	SER	F	K	15 - 210	15 - 210
2	62	ILE	ILE	SER	SER	f	MA	15 - 210	15 - 210
1	63	ILE	ILE	SER	SER	F	K	15 - 210	15 - 210
2	63	ILE	ILE	SER	SER	g	OA	15 - 210	15 - 210
1	64	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
2	64	ILE	ILE	LYS	LYS	a	CA	15 - 208	15 - 208
1	65	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
2	65	ILE	ILE	LYS	LYS	b	EA	15 - 208	15 - 208
1	66	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
2	66	ILE	ILE	LYS	LYS	c	GA	15 - 208	15 - 208
1	67	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
2	67	ILE	ILE	LYS	LYS	d	IA	15 - 208	15 - 208
1	68	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
2	68	ILE	ILE	LYS	LYS	e	KA	15 - 208	15 - 208
1	69	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
2	69	ILE	ILE	LYS	LYS	f	MA	15 - 208	15 - 208
1	70	ILE	ILE	LYS	LYS	G	M	15 - 208	15 - 208
2	70	ILE	ILE	LYS	LYS	g	OA	15 - 208	15 - 208
1	71	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	71	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
1	72	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	72	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
1	73	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	73	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
1	74	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	74	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
1	75	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	75	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
1	76	SER	SER	THR	THR	H	O	15 - 191	15 - 191
2	76	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
1	77	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	77	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
1	78	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	78	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
1	79	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	79	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
1	80	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	80	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
1	81	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	81	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
1	82	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	82	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	83	SER	SER	ARG	ARG	H	O	15 - 192	15 - 192
2	83	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	84	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	84	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
1	85	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	85	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
1	86	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	86	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
1	87	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	87	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
1	88	SER	SER	THR	THR	I	Q	15 - 191	15 - 191
2	88	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
1	89	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	89	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
1	90	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	90	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
1	91	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	91	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
1	92	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	92	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
1	93	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	93	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
1	94	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	94	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	95	SER	SER	ARG	ARG	I	Q	15 - 192	15 - 192
2	95	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	96	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
2	96	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
1	97	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
2	97	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
1	98	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
2	98	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
1	99	SER	SER	THR	THR	J	S	15 - 191	15 - 191
2	99	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
1	100	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
2	100	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
1	101	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
2	101	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
1	102	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
2	102	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
1	103	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
2	103	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
1	104	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
2	104	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
1	105	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
2	105	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	106	SER	SER	ARG	ARG	J	S	15 - 192	15 - 192
2	106	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	107	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
2	107	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
1	108	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
2	108	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
1	109	SER	SER	THR	THR	K	U	15 - 191	15 - 191
2	109	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
1	110	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
2	110	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
1	111	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
2	111	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
1	112	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
2	112	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
1	113	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
2	113	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
1	114	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
2	114	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
1	115	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
2	115	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	116	SER	SER	ARG	ARG	K	U	15 - 192	15 - 192
2	116	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	117	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
2	117	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
1	118	SER	SER	THR	THR	L	W	15 - 191	15 - 191
2	118	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
1	119	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
2	119	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
1	120	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
2	120	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
1	121	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
2	121	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
1	122	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
2	122	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
1	123	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
2	123	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
1	124	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
2	124	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	125	SER	SER	ARG	ARG	L	W	15 - 192	15 - 192
2	125	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	126	SER	SER	THR	THR	M	Y	15 - 191	15 - 191
2	126	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
1	127	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
2	127	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
1	128	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
2	128	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
1	129	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
2	129	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
1	130	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
2	130	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
1	131	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
2	131	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
1	132	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
2	132	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	133	SER	SER	ARG	ARG	M	Y	15 - 192	15 - 192
2	133	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	134	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
2	134	SER	SER	THR	THR	h	QA	15 - 191	15 - 191
1	135	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
2	135	SER	SER	THR	THR	i	SA	15 - 191	15 - 191
1	136	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
2	136	SER	SER	THR	THR	j	UA	15 - 191	15 - 191
1	137	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
2	137	SER	SER	THR	THR	k	WA	15 - 191	15 - 191
1	138	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
2	138	SER	SER	THR	THR	l	YA	15 - 191	15 - 191
1	139	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
2	139	SER	SER	THR	THR	m	AB	15 - 191	15 - 191
1	140	SER	SER	THR	THR	N	AA	15 - 191	15 - 191
2	140	SER	SER	THR	THR	n	CB	15 - 191	15 - 191
1	141	ILE	ILE	SER	SER	a	CA	15 - 210	15 - 210
2	141	ILE	ILE	SER	SER	b	EA	15 - 210	15 - 210
1	142	ILE	ILE	ALA	ALA	a	CA	15 - 211	15 - 211
2	142	ILE	ILE	ALA	ALA	c	GA	15 - 211	15 - 211
1	143	ILE	ILE	LEU	LEU	a	CA	15 - 209	15 - 209
2	143	ILE	ILE	LEU	LEU	d	IA	15 - 209	15 - 209
1	144	ILE	ILE	SER	SER	a	CA	15 - 210	15 - 210
2	144	ILE	ILE	SER	SER	e	KA	15 - 210	15 - 210
1	145	ILE	ILE	LEU	LEU	a	CA	15 - 209	15 - 209
2	145	ILE	ILE	LEU	LEU	f	MA	15 - 209	15 - 209
1	146	ILE	ILE	LEU	LEU	a	CA	15 - 209	15 - 209
2	146	ILE	ILE	LEU	LEU	g	OA	15 - 209	15 - 209
1	147	ILE	ILE	SER	SER	b	EA	15 - 210	15 - 210
2	147	ILE	ILE	SER	SER	c	GA	15 - 210	15 - 210
1	148	ILE	ILE	LEU	LEU	b	EA	15 - 209	15 - 209
2	148	ILE	ILE	LEU	LEU	d	IA	15 - 209	15 - 209
1	149	ILE	ILE	ALA	ALA	b	EA	15 - 214	15 - 214
2	149	ILE	ILE	ALA	ALA	e	KA	15 - 214	15 - 214
1	150	ILE	ILE	LEU	LEU	b	EA	15 - 209	15 - 209
2	150	ILE	ILE	LEU	LEU	f	MA	15 - 209	15 - 209
1	151	ILE	ILE	LEU	LEU	b	EA	15 - 209	15 - 209
2	151	ILE	ILE	LEU	LEU	g	OA	15 - 209	15 - 209
1	152	ILE	ILE	LEU	LEU	c	GA	15 - 209	15 - 209
2	152	ILE	ILE	LEU	LEU	d	IA	15 - 209	15 - 209
1	153	ILE	ILE	SER	SER	c	GA	15 - 210	15 - 210
2	153	ILE	ILE	SER	SER	e	KA	15 - 210	15 - 210
1	154	ILE	ILE	LEU	LEU	c	GA	15 - 209	15 - 209
2	154	ILE	ILE	LEU	LEU	f	MA	15 - 209	15 - 209
1	155	ILE	ILE	LEU	LEU	c	GA	15 - 209	15 - 209
2	155	ILE	ILE	LEU	LEU	g	OA	15 - 209	15 - 209
1	156	ILE	ILE	LEU	LEU	d	IA	15 - 209	15 - 209
2	156	ILE	ILE	LEU	LEU	e	KA	15 - 209	15 - 209
1	157	ILE	ILE	SER	SER	d	IA	15 - 210	15 - 210
2	157	ILE	ILE	SER	SER	f	MA	15 - 210	15 - 210
1	158	ILE	ILE	SER	SER	d	IA	15 - 210	15 - 210
2	158	ILE	ILE	SER	SER	g	OA	15 - 210	15 - 210
1	159	ILE	ILE	LEU	LEU	e	KA	15 - 209	15 - 209
2	159	ILE	ILE	LEU	LEU	f	MA	15 - 209	15 - 209
1	160	ILE	ILE	LEU	LEU	e	KA	15 - 209	15 - 209
2	160	ILE	ILE	LEU	LEU	g	OA	15 - 209	15 - 209
1	161	ILE	ILE	SER	SER	f	MA	15 - 210	15 - 210
2	161	ILE	ILE	SER	SER	g	OA	15 - 210	15 - 210
1	162	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
2	162	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
1	163	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
2	163	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
1	164	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
2	164	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
1	165	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
2	165	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
1	166	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
2	166	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	167	SER	SER	ARG	ARG	h	QA	15 - 192	15 - 192
2	167	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	168	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
2	168	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
1	169	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
2	169	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
1	170	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
2	170	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
1	171	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
2	171	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	172	SER	SER	ARG	ARG	i	SA	15 - 192	15 - 192
2	172	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	173	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
2	173	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
1	174	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
2	174	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
1	175	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
2	175	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	176	SER	SER	ARG	ARG	j	UA	15 - 192	15 - 192
2	176	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	177	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
2	177	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
1	178	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
2	178	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	179	SER	SER	ARG	ARG	k	WA	15 - 192	15 - 192
2	179	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	180	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
2	180	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
1	181	SER	SER	ARG	ARG	l	YA	15 - 192	15 - 192
2	181	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192
1	182	SER	SER	ARG	ARG	m	AB	15 - 192	15 - 192
2	182	SER	SER	ARG	ARG	n	CB	15 - 192	15 - 192

NCS ensembles :

#1: Protein	ATP-dependent Clp protease proteolytic subunit 2 / Endopeptidase Clp 2 Mass: 23562.754 Da / Num. of mol.: 14 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh) (bacteria) Strain: CDC 1551 / Oshkosh / Gene: clpP2, MT2535 / Production host: Escherichia coli (E. coli) References: UniProt: P9WPC2, UniProt: P9WPC3*PLUS, endopeptidase Clp
#2: Protein/peptide	... BEZ-LEU-LEU Type: Peptide-like / Class: Enzyme inhibitor / Mass: 348.437 Da / Num. of mol.: 28 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) / References: Inhibitor BEZ-LEU-LEU
#3: Protein	ATP-dependent Clp protease proteolytic subunit 1 / Endopeptidase Clp 1 Mass: 21727.664 Da / Num. of mol.: 14 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh) (bacteria) Strain: CDC 1551 / Oshkosh / Gene: clpP1, clpP, MT2536 / Production host: Escherichia coli (E. coli) References: UniProt: P9WPC4, UniProt: P9WPC5*PLUS, endopeptidase Clp
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 53 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

-
Experiment

Experiment	Method: X-RAY DIFFRACTION

-
Sample preparation

Crystal	Density Matthews: 2.75 Å³/Da / Density % sol: 55.35 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 25% PEG 3350

-
Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 6, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 3.07→100 Å / Num. obs: 129368 / % possible obs: 99.5 % / Redundancy: 4.22 % / R_merge(I) obs: 0.105 / Net I/σ(I): 11.33
Reflection shell	Resolution: 3.07→3.15 Å / Redundancy: 4.29 % / R_merge(I) obs: 0.666 / Mean I/σ(I) obs: 2.29

-
Processing

Software

Name	Version	Classification
REFMAC	5.7.0029	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Resolution: 3.07→72.24 Å / Cor.coef. F_o:F_c: 0.945 / Cor.coef. F_o:F_c free: 0.925 / SU B: 44.69 / SU ML: 0.338 / Cross valid method: THROUGHOUT / ESU R Free: 0.442 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23167	6092	5 %	RANDOM
R_work	0.19822	-	-	-
obs	0.19989	115022	93.18 %	-

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: 67.125 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.53 Å²	-0 Å²	-1.35 Å²
2-	-	-2.54 Å²	-0 Å²
3-	-	-	6.1 Å²

Refinement step

Cycle: LAST / Resolution: 3.07→72.24 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	40923	0	0	53	40976

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.019	41525
X-RAY DIFFRACTION	r_bond_other_d	0.009	0.02	40413
X-RAY DIFFRACTION	r_angle_refined_deg	1.944	1.983	56129
X-RAY DIFFRACTION	r_angle_other_deg	2.056	3	92779
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.277	5	5254
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.012	24.186	1782
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.749	15	7249
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	23.332	15	294
X-RAY DIFFRACTION	r_chiral_restr	0.091	0.2	6518
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	46938
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	9056
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

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	11642	0.07
1	2	B	11642	0.07
2	1	A	11479	0.08
2	2	C	11479	0.08
3	1	A	11524	0.09
3	2	D	11524	0.09
4	1	A	11619	0.07
4	2	E	11619	0.07
5	1	A	11454	0.09
5	2	F	11454	0.09
6	1	A	11538	0.07
6	2	G	11538	0.07
7	1	A	11653	0.07
7	2	a	11653	0.07
8	1	A	11563	0.07
8	2	b	11563	0.07
9	1	A	11463	0.09
9	2	c	11463	0.09
10	1	A	11508	0.08
10	2	d	11508	0.08
11	1	A	11452	0.09
11	2	e	11452	0.09
12	1	A	11663	0.07
12	2	f	11663	0.07
13	1	A	11624	0.07
13	2	g	11624	0.07
14	1	B	11432	0.09
14	2	C	11432	0.09
15	1	B	11511	0.09
15	2	D	11511	0.09
16	1	B	11681	0.08
16	2	E	11681	0.08
17	1	B	11425	0.08
17	2	F	11425	0.08
18	1	B	11510	0.07
18	2	G	11510	0.07
19	1	B	11574	0.07
19	2	a	11574	0.07
20	1	B	11548	0.09
20	2	b	11548	0.09
21	1	B	11599	0.07
21	2	c	11599	0.07
22	1	B	11545	0.08
22	2	d	11545	0.08
23	1	B	11627	0.08
23	2	e	11627	0.08
24	1	B	11548	0.08
24	2	f	11548	0.08
25	1	B	11609	0.07
25	2	g	11609	0.07
26	1	C	11509	0.09
26	2	D	11509	0.09
27	1	C	11590	0.08
27	2	E	11590	0.08
28	1	C	11397	0.09
28	2	F	11397	0.09
29	1	C	11501	0.08
29	2	G	11501	0.08
30	1	C	11466	0.08
30	2	a	11466	0.08
31	1	C	11408	0.08
31	2	b	11408	0.08
32	1	C	11478	0.08
32	2	c	11478	0.08
33	1	C	11483	0.08
33	2	d	11483	0.08
34	1	C	11368	0.09
34	2	e	11368	0.09
35	1	C	11602	0.08
35	2	f	11602	0.08
36	1	C	11557	0.08
36	2	g	11557	0.08
37	1	D	11649	0.08
37	2	E	11649	0.08
38	1	D	11498	0.1
38	2	F	11498	0.1
39	1	D	11485	0.08
39	2	G	11485	0.08
40	1	D	11506	0.08
40	2	a	11506	0.08
41	1	D	11452	0.09
41	2	b	11452	0.09
42	1	D	11497	0.09
42	2	c	11497	0.09
43	1	D	11652	0.09
43	2	d	11652	0.09
44	1	D	11578	0.09
44	2	e	11578	0.09
45	1	D	11617	0.09
45	2	f	11617	0.09
46	1	D	11592	0.09
46	2	g	11592	0.09
47	1	E	11423	0.09
47	2	F	11423	0.09
48	1	E	11698	0.06
48	2	G	11698	0.06
49	1	E	11822	0.05
49	2	a	11822	0.05
50	1	E	11669	0.08
50	2	b	11669	0.08
51	1	E	11708	0.07
51	2	c	11708	0.07
52	1	E	11576	0.08
52	2	d	11576	0.08
53	1	E	11825	0.07
53	2	e	11825	0.07
54	1	E	11740	0.07
54	2	f	11740	0.07
55	1	E	11742	0.07
55	2	g	11742	0.07
56	1	F	11364	0.09
56	2	G	11364	0.09
57	1	F	11364	0.09
57	2	a	11364	0.09
58	1	F	11362	0.09
58	2	b	11362	0.09
59	1	F	11462	0.09
59	2	c	11462	0.09
60	1	F	11568	0.08
60	2	d	11568	0.08
61	1	F	11499	0.09
61	2	e	11499	0.09
62	1	F	11564	0.08
62	2	f	11564	0.08
63	1	F	11487	0.09
63	2	g	11487	0.09
64	1	G	11585	0.06
64	2	a	11585	0.06
65	1	G	11482	0.08
65	2	b	11482	0.08
66	1	G	11545	0.08
66	2	c	11545	0.08
67	1	G	11429	0.08
67	2	d	11429	0.08
68	1	G	11515	0.08
68	2	e	11515	0.08
69	1	G	11654	0.07
69	2	f	11654	0.07
70	1	G	11612	0.07
70	2	g	11612	0.07
71	1	H	10408	0.08
71	2	I	10408	0.08
72	1	H	10505	0.07
72	2	J	10505	0.07
73	1	H	10343	0.09
73	2	K	10343	0.09
74	1	H	10335	0.09
74	2	L	10335	0.09
75	1	H	10333	0.09
75	2	M	10333	0.09
76	1	H	10250	0.09
76	2	N	10250	0.09
77	1	H	10434	0.08
77	2	h	10434	0.08
78	1	H	10458	0.09
78	2	i	10458	0.09
79	1	H	10370	0.08
79	2	j	10370	0.08
80	1	H	10379	0.09
80	2	k	10379	0.09
81	1	H	10472	0.08
81	2	l	10472	0.08
82	1	H	10457	0.09
82	2	m	10457	0.09
83	1	H	10319	0.09
83	2	n	10319	0.09
84	1	I	10416	0.08
84	2	J	10416	0.08
85	1	I	10224	0.09
85	2	K	10224	0.09
86	1	I	10259	0.1
86	2	L	10259	0.1
87	1	I	10394	0.09
87	2	M	10394	0.09
88	1	I	10259	0.08
88	2	N	10259	0.08
89	1	I	10263	0.09
89	2	h	10263	0.09
90	1	I	10428	0.09
90	2	i	10428	0.09
91	1	I	10449	0.08
91	2	j	10449	0.08
92	1	I	10242	0.1
92	2	k	10242	0.1
93	1	I	10434	0.08
93	2	l	10434	0.08
94	1	I	10337	0.09
94	2	m	10337	0.09
95	1	I	10314	0.09
95	2	n	10314	0.09
96	1	J	10280	0.08
96	2	K	10280	0.08
97	1	J	10388	0.08
97	2	L	10388	0.08
98	1	J	10386	0.09
98	2	M	10386	0.09
99	1	J	10237	0.08
99	2	N	10237	0.08
100	1	J	10408	0.07
100	2	h	10408	0.07
101	1	J	10519	0.07
101	2	i	10519	0.07
102	1	J	10395	0.08
102	2	j	10395	0.08
103	1	J	10348	0.08
103	2	k	10348	0.08
104	1	J	10521	0.07
104	2	l	10521	0.07
105	1	J	10463	0.07
105	2	m	10463	0.07
106	1	J	10354	0.07
106	2	n	10354	0.07
107	1	K	10403	0.09
107	2	L	10403	0.09
108	1	K	10164	0.1
108	2	M	10164	0.1
109	1	K	10170	0.09
109	2	N	10170	0.09
110	1	K	10479	0.08
110	2	h	10479	0.08
111	1	K	10269	0.09
111	2	i	10269	0.09
112	1	K	10187	0.09
112	2	j	10187	0.09
113	1	K	10403	0.09
113	2	k	10403	0.09
114	1	K	10326	0.08
114	2	l	10326	0.08
115	1	K	10285	0.09
115	2	m	10285	0.09
116	1	K	10370	0.08
116	2	n	10370	0.08
117	1	L	10293	0.09
117	2	M	10293	0.09
118	1	L	10169	0.09
118	2	N	10169	0.09
119	1	L	10423	0.09
119	2	h	10423	0.09
120	1	L	10405	0.08
120	2	i	10405	0.08
121	1	L	10241	0.09
121	2	j	10241	0.09
122	1	L	10463	0.07
122	2	k	10463	0.07
123	1	L	10349	0.09
123	2	l	10349	0.09
124	1	L	10323	0.09
124	2	m	10323	0.09
125	1	L	10467	0.08
125	2	n	10467	0.08
126	1	M	10251	0.09
126	2	N	10251	0.09
127	1	M	10257	0.09
127	2	h	10257	0.09
128	1	M	10377	0.09
128	2	i	10377	0.09
129	1	M	10302	0.09
129	2	j	10302	0.09
130	1	M	10188	0.11
130	2	k	10188	0.11
131	1	M	10432	0.08
131	2	l	10432	0.08
132	1	M	10435	0.08
132	2	m	10435	0.08
133	1	M	10356	0.09
133	2	n	10356	0.09
134	1	N	10208	0.09
134	2	h	10208	0.09
135	1	N	10232	0.09
135	2	i	10232	0.09
136	1	N	10278	0.08
136	2	j	10278	0.08
137	1	N	10253	0.09
137	2	k	10253	0.09
138	1	N	10218	0.09
138	2	l	10218	0.09
139	1	N	10340	0.08
139	2	m	10340	0.08
140	1	N	10177	0.09
140	2	n	10177	0.09
141	1	a	11593	0.07
141	2	b	11593	0.07
142	1	a	11572	0.08
142	2	c	11572	0.08
143	1	a	11486	0.08
143	2	d	11486	0.08
144	1	a	11563	0.07
144	2	e	11563	0.07
145	1	a	11685	0.06
145	2	f	11685	0.06
146	1	a	11636	0.07
146	2	g	11636	0.07
147	1	b	11457	0.09
147	2	c	11457	0.09
148	1	b	11535	0.08
148	2	d	11535	0.08
149	1	b	11633	0.09
149	2	e	11633	0.09
150	1	b	11572	0.08
150	2	f	11572	0.08
151	1	b	11625	0.08
151	2	g	11625	0.08
152	1	c	11470	0.08
152	2	d	11470	0.08
153	1	c	11643	0.07
153	2	e	11643	0.07
154	1	c	11572	0.09
154	2	f	11572	0.09
155	1	c	11631	0.07
155	2	g	11631	0.07
156	1	d	11588	0.08
156	2	e	11588	0.08
157	1	d	11556	0.08
157	2	f	11556	0.08
158	1	d	11566	0.08
158	2	g	11566	0.08
159	1	e	11527	0.08
159	2	f	11527	0.08
160	1	e	11652	0.06
160	2	g	11652	0.06
161	1	f	11734	0.07
161	2	g	11734	0.07
162	1	h	10366	0.09
162	2	i	10366	0.09
163	1	h	10222	0.09
163	2	j	10222	0.09
164	1	h	10516	0.08
164	2	k	10516	0.08
165	1	h	10385	0.08
165	2	l	10385	0.08
166	1	h	10376	0.08
166	2	m	10376	0.08
167	1	h	10386	0.08
167	2	n	10386	0.08
168	1	i	10321	0.09
168	2	j	10321	0.09
169	1	i	10235	0.1
169	2	k	10235	0.1
170	1	i	10406	0.08
170	2	l	10406	0.08
171	1	i	10438	0.08
171	2	m	10438	0.08
172	1	i	10377	0.08
172	2	n	10377	0.08
173	1	j	10252	0.09
173	2	k	10252	0.09
174	1	j	10442	0.07
174	2	l	10442	0.07
175	1	j	10300	0.08
175	2	m	10300	0.08
176	1	j	10335	0.08
176	2	n	10335	0.08
177	1	k	10372	0.08
177	2	l	10372	0.08
178	1	k	10275	0.1
178	2	m	10275	0.1
179	1	k	10375	0.09
179	2	n	10375	0.09
180	1	l	10380	0.08
180	2	m	10380	0.08
181	1	l	10390	0.09
181	2	n	10390	0.09
182	1	m	10269	0.09
182	2	n	10269	0.09

LS refinement shell

Resolution: 3.07→3.15 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.341	384	-
R_work	0.313	7464	-
obs	-	-	81.96 %

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	0.5596	0.2561	-0.4674	1.3128	-0.2399	0.8881	-0.0742	-0.0837	0.0721	-0.0063	0.1973	0.2138	-0.0691	-0.0741	-0.1231	0.548	0.0704	-0.0177	0.5701	-0.0691	0.691	20.1481	122.7143	105.4441
2	1.157	-0.2403	-0.4226	0.518	0.1773	0.7661	-0.0753	-0.1009	0.1674	-0.0736	0.1002	0.1213	0.0052	-0.1755	-0.0249	0.564	-0.026	-0.081	0.5117	0.0139	0.7043	24.688	116.2934	80.7695
3	1.7134	-0.6857	-0.0211	1.2984	0.4226	0.6946	-0.0241	0.0048	-0.0522	-0.2202	0.03	0.2887	-0.001	-0.1057	-0.0059	0.5948	-0.0555	-0.0946	0.5639	0.0704	0.4828	27.1331	91.8216	70.1256
4	1.0682	-0.7167	0.1416	1.1501	-0.3979	0.6176	-0.102	-0.0413	-0.1129	-0.0378	0.0885	0.2979	0.1203	-0.1859	0.0135	0.5725	-0.075	-0.0352	0.5613	0.0494	0.5888	24.8339	68.6327	82.2048
5	0.8709	0.2161	0.3443	0.4688	0.2779	1.2857	-0.1684	-0.1953	-0.0216	0.2558	0.1325	0.3003	-0.0408	-0.1107	0.0359	0.5525	0.0517	0.087	0.5482	0.1103	0.5632	19.8691	63.545	107.1392
6	0.9182	0.045	0.0836	1.0192	0.437	1.1863	-0.1082	-0.1528	-0.059	0.3291	0.1522	0.2387	0.1205	-0.0957	-0.0439	0.6427	0.1491	0.1144	0.6824	0.0642	0.4517	16.2675	80.9223	127.136
7	1.2641	0.2443	0.2833	1.6105	0.2663	0.458	-0.0609	-0.2971	0.0535	0.1556	0.0756	0.2522	-0.0478	-0.0994	-0.0147	0.5664	0.1455	0.087	0.7178	-0.051	0.4243	16.3735	107.2738	126.1368
8	0.3771	-0.3497	-0.2875	1.1924	0.1212	0.6216	-0.0167	-0.0527	0.2159	-0.1471	0.1573	-0.2503	-0.1401	0.1484	-0.1406	0.535	-0.0739	0.0312	0.5795	-0.1622	0.6671	70.5371	118.211	90.0033
9	0.9196	-0.6143	0.4568	1.321	-0.3887	1.1524	0.0025	-0.0541	0.2381	-0.2012	0.0083	-0.2554	-0.003	0.126	-0.0108	0.5823	-0.019	0.0624	0.596	-0.0934	0.5026	72.9288	93.9744	77.8232
10	0.259	-0.2208	0.073	0.3538	-0.3159	1.1581	-0.1049	-0.068	-0.0556	-0.0716	0.0836	-0.0505	0.0148	0.2726	0.0213	0.6485	0.075	0.0167	0.679	-0.0425	0.484	70.9683	69.0573	88.6892
11	0.8878	0.2119	0.3587	0.8125	-0.071	1.169	-0.0438	-0.1835	-0.1459	0.1345	0.1925	-0.0974	0.1424	0.1375	-0.1487	0.6458	0.2245	-0.033	0.634	0.0007	0.3785	66.0681	62.3312	114.7028
12	2.157	0.6062	0.3604	1.6274	0.2161	0.3907	-0.1479	-0.4766	-0.0182	0.2051	0.1639	-0.1249	0.0508	0.033	-0.016	0.7389	0.2377	-0.092	0.8284	-0.0125	0.1607	62.1019	78.7935	135.8622
13	0.7783	0.5012	-0.4065	1.422	-0.4668	0.8162	-0.0777	-0.3014	0.0883	0.3706	0.0761	-0.102	-0.0365	0.2035	0.0016	0.7131	0.1485	-0.1528	0.8514	-0.2329	0.2276	61.8852	106.0385	136.6231
14	1.4789	0.361	-0.0419	0.9474	-0.4577	0.3924	0.0172	-0.1523	0.3567	0.1526	0.0386	-0.1493	-0.065	0.1099	-0.0558	0.581	0.0205	-0.115	0.5813	-0.2818	0.5202	65.719	123.6257	116.1905
15	0.6724	0.0882	-0.3659	0.7389	-0.3846	0.5617	-0.1772	0.1159	-0.1079	-0.1415	0.1524	0.0577	-0.0387	-0.0669	0.0248	0.8159	0.0484	-0.0101	0.681	-0.0136	0.4341	27.4328	120.0794	11.5278
16	0.7284	-0.3022	-0.5625	0.3358	0.1201	0.9905	-0.1312	0.1554	-0.1756	-0.2032	0.1055	0.1988	0.0116	-0.1385	0.0257	0.8312	-0.0381	-0.0333	0.6391	0.0382	0.4767	32.3154	113.6142	-13.1551
17	0.3387	-0.6326	0.0415	1.5208	0.2102	0.2843	-0.0312	0.0129	0.0387	-0.0862	-0.0029	-0.0335	-0.002	0.0381	0.0341	0.5033	-0.0502	-0.019	0.439	-0.0311	0.0117	34.6776	89.1344	-23.5558
18	0.0279	-0.1435	0.0661	1.0641	-0.322	0.2712	-0.0217	0.0285	-0.0335	-0.0592	0.0894	0.1113	0.0554	0.0682	-0.0677	0.4768	0.0027	-0.0245	0.3901	-0.0779	0.1255	32.0594	65.92	-11.4479
19	0.0543	-0.0754	0.2243	0.4904	-0.1249	1.0209	0.0071	-0.005	-0.0377	0.0259	0.1431	0.0263	0.0557	0.0241	-0.1502	0.4213	-0.0028	0.0095	0.3471	-0.0093	0.2054	26.6923	60.8751	13.4231
20	0.224	0.4585	0.3836	0.986	0.7206	0.8453	-0.0076	-0.0333	-0.0163	0.0492	0.0031	-0.037	0.0509	-0.1057	0.0045	0.413	0.0274	0.0705	0.4178	0.0302	0.0719	22.8865	78.3237	33.3618
21	0.3918	0.6946	-0.0849	1.2825	-0.188	0.0771	-0.0358	-0.0253	0.0104	0.0802	0.0085	0.0292	-0.1024	-0.0064	0.0273	0.4599	0.0642	0.0451	0.4354	-0.0368	0.0538	23.2135	104.6619	32.208
22	0.5246	-0.2883	-0.2366	1.0691	-0.1337	0.2231	-0.0946	-0.0171	0.0581	-0.0727	0.1163	-0.1152	-0.059	0.0101	-0.0217	0.5013	-0.1064	0.0601	0.3835	-0.05	0.0235	78.047	115.1777	-3.241
23	0.3219	-0.3267	-0.1144	0.5114	-0.2241	0.7858	-0.0086	0.0835	0.0483	-0.0533	-0.0566	-0.1223	-0.0339	0.0657	0.0652	0.442	-0.023	0.0845	0.4899	-0.1057	0.0695	80.4334	90.8452	-15.0983
24	0.348	-0.676	0.0283	1.3834	0.1259	0.8082	0.021	0.0589	0.0205	-0.0426	0.0129	-0.0879	0.1191	0.1145	-0.0339	0.4228	0.0296	0.0494	0.4117	-0.1354	0.0573	78.0476	65.9928	-4.2047
25	0.1026	0.0014	-0.1687	0.7183	-0.1179	0.3433	0.0052	0.0201	-0.0245	0.0916	-0.0067	-0.0598	0.089	0.0595	0.0015	0.4986	0.0943	-0.0439	0.3104	-0.0901	0.1348	72.7148	59.3558	21.6381
26	0.1152	-0.0666	0.1012	0.3458	0.1051	0.8269	0.0314	-0.0136	-0.0608	0.1106	0.0354	-0.0601	0.0733	-0.0455	-0.0668	0.4898	0.0605	-0.0397	0.3238	-0.0527	0.0728	68.5334	75.8981	42.7282
27	0.0768	0.1939	-0.145	0.7186	-0.1697	0.6147	0.075	-0.0042	-0.0269	0.0836	-0.0854	-0.0544	-0.211	0.0201	0.0103	0.4998	0.0093	-0.0191	0.3557	-0.0704	0.0329	68.4718	103.1153	43.3488
28	1.6868	-0.0075	-0.244	0.8034	0.1196	0.2058	-0.1094	-0.0952	0.0168	-0.0484	0.158	-0.1068	-0.1044	0.0356	-0.0486	0.5122	-0.0443	-0.001	0.326	-0.0542	0.0262	72.6723	120.6586	22.9086

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	15 - 210
2	X-RAY DIFFRACTION	2	B	15 - 214
3	X-RAY DIFFRACTION	3	C	15 - 210
4	X-RAY DIFFRACTION	4	D	15 - 210
5	X-RAY DIFFRACTION	5	E	15 - 214
6	X-RAY DIFFRACTION	6	F	15 - 210
7	X-RAY DIFFRACTION	7	G	15 - 209
8	X-RAY DIFFRACTION	8	H	15 - 192
9	X-RAY DIFFRACTION	9	I	15 - 192
10	X-RAY DIFFRACTION	10	J	15 - 192
11	X-RAY DIFFRACTION	11	K	15 - 192
12	X-RAY DIFFRACTION	12	L	15 - 192
13	X-RAY DIFFRACTION	13	M	15 - 192
14	X-RAY DIFFRACTION	14	N	15 - 193
15	X-RAY DIFFRACTION	15	a	15 - 211
16	X-RAY DIFFRACTION	16	b	15 - 214
17	X-RAY DIFFRACTION	17	c	15 - 211
18	X-RAY DIFFRACTION	18	d	15 - 210
19	X-RAY DIFFRACTION	19	e	15 - 214
20	X-RAY DIFFRACTION	20	f	15 - 210
21	X-RAY DIFFRACTION	21	g	15 - 210
22	X-RAY DIFFRACTION	22	h	15 - 192
23	X-RAY DIFFRACTION	23	i	15 - 192
24	X-RAY DIFFRACTION	24	j	15 - 192
25	X-RAY DIFFRACTION	25	k	15 - 192
26	X-RAY DIFFRACTION	26	l	15 - 192
27	X-RAY DIFFRACTION	27	m	15 - 192
28	X-RAY DIFFRACTION	28	n	15 - 192

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