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

Basic information

• 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:

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 / proteolysis / plasma membrane / cytosol / cytoplasm

Domain/homology:

ClpP, Ser active site / Endopeptidase Clp serine active site. / ClpP, histidine active site / Endopeptidase Clp histidine active site. / ATP-dependent Clp protease proteolytic subunit / Clp protease proteolytic subunit /Translocation-enhancing protein TepA / Clp protease / 2-enoyl-CoA Hydratase; Chain A, domain 1 / 2-enoyl-CoA Hydratase; Chain A, domain 1 / ClpP/crotonase-like domain superfamily / Alpha-Beta Complex / Alpha Beta

Component:

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

• 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

Assembly

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

Summary:

• 644 kDa, 56 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	643,822	56
Polymers	643,822	56
Non-polymers	0	0
Water	955	53

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

Summary:

• defined by author
• 322 kDa, 28 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	321,911	28
Polymers	321,911	28
Non-polymers	0	0
Water	216	12

Symmetry operations:

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

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

Summary:

• defined by author
• 322 kDa, 28 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	321,911	28
Polymers	321,911	28
Non-polymers	0	0
Water	216	12

Symmetry operations:

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

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:

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

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	0	1	0	A	15 - 209
2	0	1	0	B	15 - 209
1	0	2	0	A	15 - 210
2	0	2	0	C	15 - 210
1	0	3	0	A	15 - 210
2	0	3	0	D	15 - 210
1	0	4	0	A	15 - 209
2	0	4	0	E	15 - 209
1	0	5	0	A	15 - 210
2	0	5	0	F	15 - 210
1	0	6	0	A	15 - 208
2	0	6	0	G	15 - 208
1	0	7	0	A	15 - 209
2	0	7	0	a	15 - 209
1	0	8	0	A	15 - 209
2	0	8	0	b	15 - 209
1	0	9	0	A	15 - 209
2	0	9	0	c	15 - 209
1	0	10	0	A	15 - 210
2	0	10	0	d	15 - 210
1	0	11	0	A	15 - 209
2	0	11	0	e	15 - 209
1	0	12	0	A	15 - 210
2	0	12	0	f	15 - 210
1	0	13	0	A	15 - 210
2	0	13	0	g	15 - 210
1	0	14	0	B	15 - 209
2	0	14	0	C	15 - 209
1	0	15	0	B	15 - 209
2	0	15	0	D	15 - 209
1	0	16	0	B	15 - 214
2	0	16	0	E	15 - 214
1	0	17	0	B	15 - 209
2	0	17	0	F	15 - 209
1	0	18	0	B	15 - 208
2	0	18	0	G	15 - 208
1	0	19	0	B	15 - 210
2	0	19	0	a	15 - 210
1	0	20	0	B	15 - 214
2	0	20	0	b	15 - 214
1	0	21	0	B	15 - 210
2	0	21	0	c	15 - 210
1	0	22	0	B	15 - 209
2	0	22	0	d	15 - 209
1	0	23	0	B	15 - 214
2	0	23	0	e	15 - 214
1	0	24	0	B	15 - 209
2	0	24	0	f	15 - 209
1	0	25	0	B	15 - 209
2	0	25	0	g	15 - 209
1	0	26	0	C	15 - 210
2	0	26	0	D	15 - 210
1	0	27	0	C	15 - 209
2	0	27	0	E	15 - 209
1	0	28	0	C	15 - 210
2	0	28	0	F	15 - 210
1	0	29	0	C	15 - 208
2	0	29	0	G	15 - 208
1	0	30	0	C	15 - 209
2	0	30	0	a	15 - 209
1	0	31	0	C	15 - 209
2	0	31	0	b	15 - 209
1	0	32	0	C	15 - 209
2	0	32	0	c	15 - 209
1	0	33	0	C	15 - 210
2	0	33	0	d	15 - 210
1	0	34	0	C	15 - 209
2	0	34	0	e	15 - 209
1	0	35	0	C	15 - 210
2	0	35	0	f	15 - 210
1	0	36	0	C	15 - 210
2	0	36	0	g	15 - 210
1	0	37	0	D	15 - 209
2	0	37	0	E	15 - 209
1	0	38	0	D	15 - 210
2	0	38	0	F	15 - 210
1	0	39	0	D	15 - 208
2	0	39	0	G	15 - 208
1	0	40	0	D	15 - 209
2	0	40	0	a	15 - 209
1	0	41	0	D	15 - 209
2	0	41	0	b	15 - 209
1	0	42	0	D	15 - 209
2	0	42	0	c	15 - 209
1	0	43	0	D	15 - 210
2	0	43	0	d	15 - 210
1	0	44	0	D	15 - 209
2	0	44	0	e	15 - 209
1	0	45	0	D	15 - 210
2	0	45	0	f	15 - 210
1	0	46	0	D	15 - 210
2	0	46	0	g	15 - 210
1	0	47	0	E	15 - 209
2	0	47	0	F	15 - 209
1	0	48	0	E	15 - 208
2	0	48	0	G	15 - 208
1	0	49	0	E	15 - 210
2	0	49	0	a	15 - 210
1	0	50	0	E	15 - 214
2	0	50	0	b	15 - 214
1	0	51	0	E	15 - 210
2	0	51	0	c	15 - 210
1	0	52	0	E	15 - 209
2	0	52	0	d	15 - 209
1	0	53	0	E	15 - 214
2	0	53	0	e	15 - 214
1	0	54	0	E	15 - 209
2	0	54	0	f	15 - 209
1	0	55	0	E	15 - 209
2	0	55	0	g	15 - 209
1	0	56	0	F	15 - 208
2	0	56	0	G	15 - 208
1	0	57	0	F	15 - 209
2	0	57	0	a	15 - 209
1	0	58	0	F	15 - 209
2	0	58	0	b	15 - 209
1	0	59	0	F	15 - 209
2	0	59	0	c	15 - 209
1	0	60	0	F	15 - 210
2	0	60	0	d	15 - 210
1	0	61	0	F	15 - 209
2	0	61	0	e	15 - 209
1	0	62	0	F	15 - 210
2	0	62	0	f	15 - 210
1	0	63	0	F	15 - 210
2	0	63	0	g	15 - 210
1	0	64	0	G	15 - 208
2	0	64	0	a	15 - 208
1	0	65	0	G	15 - 208
2	0	65	0	b	15 - 208
1	0	66	0	G	15 - 208
2	0	66	0	c	15 - 208
1	0	67	0	G	15 - 208
2	0	67	0	d	15 - 208
1	0	68	0	G	15 - 208
2	0	68	0	e	15 - 208
1	0	69	0	G	15 - 208
2	0	69	0	f	15 - 208
1	0	70	0	G	15 - 208
2	0	70	0	g	15 - 208
1	0	71	0	H	15 - 192
2	0	71	0	I	15 - 192
1	0	72	0	H	15 - 192
2	0	72	0	J	15 - 192
1	0	73	0	H	15 - 192
2	0	73	0	K	15 - 192
1	0	74	0	H	15 - 192
2	0	74	0	L	15 - 192
1	0	75	0	H	15 - 192
2	0	75	0	M	15 - 192
1	0	76	0	H	15 - 191
2	0	76	0	N	15 - 191
1	0	77	0	H	15 - 192
2	0	77	0	h	15 - 192
1	0	78	0	H	15 - 192
2	0	78	0	i	15 - 192
1	0	79	0	H	15 - 192
2	0	79	0	j	15 - 192
1	0	80	0	H	15 - 192
2	0	80	0	k	15 - 192
1	0	81	0	H	15 - 192
2	0	81	0	l	15 - 192
1	0	82	0	H	15 - 192
2	0	82	0	m	15 - 192
1	0	83	0	H	15 - 192
2	0	83	0	n	15 - 192
1	0	84	0	I	15 - 192
2	0	84	0	J	15 - 192
1	0	85	0	I	15 - 192
2	0	85	0	K	15 - 192
1	0	86	0	I	15 - 192
2	0	86	0	L	15 - 192
1	0	87	0	I	15 - 192
2	0	87	0	M	15 - 192
1	0	88	0	I	15 - 191
2	0	88	0	N	15 - 191
1	0	89	0	I	15 - 192
2	0	89	0	h	15 - 192
1	0	90	0	I	15 - 192
2	0	90	0	i	15 - 192
1	0	91	0	I	15 - 192
2	0	91	0	j	15 - 192
1	0	92	0	I	15 - 192
2	0	92	0	k	15 - 192
1	0	93	0	I	15 - 192
2	0	93	0	l	15 - 192
1	0	94	0	I	15 - 192
2	0	94	0	m	15 - 192
1	0	95	0	I	15 - 192
2	0	95	0	n	15 - 192
1	0	96	0	J	15 - 192
2	0	96	0	K	15 - 192
1	0	97	0	J	15 - 192
2	0	97	0	L	15 - 192
1	0	98	0	J	15 - 192
2	0	98	0	M	15 - 192
1	0	99	0	J	15 - 191
2	0	99	0	N	15 - 191
1	0	100	0	J	15 - 192
2	0	100	0	h	15 - 192
1	0	101	0	J	15 - 192
2	0	101	0	i	15 - 192
1	0	102	0	J	15 - 192
2	0	102	0	j	15 - 192
1	0	103	0	J	15 - 192
2	0	103	0	k	15 - 192
1	0	104	0	J	15 - 192
2	0	104	0	l	15 - 192
1	0	105	0	J	15 - 192
2	0	105	0	m	15 - 192
1	0	106	0	J	15 - 192
2	0	106	0	n	15 - 192
1	0	107	0	K	15 - 192
2	0	107	0	L	15 - 192
1	0	108	0	K	15 - 192
2	0	108	0	M	15 - 192
1	0	109	0	K	15 - 191
2	0	109	0	N	15 - 191
1	0	110	0	K	15 - 192
2	0	110	0	h	15 - 192
1	0	111	0	K	15 - 192
2	0	111	0	i	15 - 192
1	0	112	0	K	15 - 192
2	0	112	0	j	15 - 192
1	0	113	0	K	15 - 192
2	0	113	0	k	15 - 192
1	0	114	0	K	15 - 192
2	0	114	0	l	15 - 192
1	0	115	0	K	15 - 192
2	0	115	0	m	15 - 192
1	0	116	0	K	15 - 192
2	0	116	0	n	15 - 192
1	0	117	0	L	15 - 192
2	0	117	0	M	15 - 192
1	0	118	0	L	15 - 191
2	0	118	0	N	15 - 191
1	0	119	0	L	15 - 192
2	0	119	0	h	15 - 192
1	0	120	0	L	15 - 192
2	0	120	0	i	15 - 192
1	0	121	0	L	15 - 192
2	0	121	0	j	15 - 192
1	0	122	0	L	15 - 192
2	0	122	0	k	15 - 192
1	0	123	0	L	15 - 192
2	0	123	0	l	15 - 192
1	0	124	0	L	15 - 192
2	0	124	0	m	15 - 192
1	0	125	0	L	15 - 192
2	0	125	0	n	15 - 192
1	0	126	0	M	15 - 191
2	0	126	0	N	15 - 191
1	0	127	0	M	15 - 192
2	0	127	0	h	15 - 192
1	0	128	0	M	15 - 192
2	0	128	0	i	15 - 192
1	0	129	0	M	15 - 192
2	0	129	0	j	15 - 192
1	0	130	0	M	15 - 192
2	0	130	0	k	15 - 192
1	0	131	0	M	15 - 192
2	0	131	0	l	15 - 192
1	0	132	0	M	15 - 192
2	0	132	0	m	15 - 192
1	0	133	0	M	15 - 192
2	0	133	0	n	15 - 192
1	0	134	0	N	15 - 191
2	0	134	0	h	15 - 191
1	0	135	0	N	15 - 191
2	0	135	0	i	15 - 191
1	0	136	0	N	15 - 191
2	0	136	0	j	15 - 191
1	0	137	0	N	15 - 191
2	0	137	0	k	15 - 191
1	0	138	0	N	15 - 191
2	0	138	0	l	15 - 191
1	0	139	0	N	15 - 191
2	0	139	0	m	15 - 191
1	0	140	0	N	15 - 191
2	0	140	0	n	15 - 191
1	0	141	0	a	15 - 210
2	0	141	0	b	15 - 210
1	0	142	0	a	15 - 211
2	0	142	0	c	15 - 211
1	0	143	0	a	15 - 209
2	0	143	0	d	15 - 209
1	0	144	0	a	15 - 210
2	0	144	0	e	15 - 210
1	0	145	0	a	15 - 209
2	0	145	0	f	15 - 209
1	0	146	0	a	15 - 209
2	0	146	0	g	15 - 209
1	0	147	0	b	15 - 210
2	0	147	0	c	15 - 210
1	0	148	0	b	15 - 209
2	0	148	0	d	15 - 209
1	0	149	0	b	15 - 214
2	0	149	0	e	15 - 214
1	0	150	0	b	15 - 209
2	0	150	0	f	15 - 209
1	0	151	0	b	15 - 209
2	0	151	0	g	15 - 209
1	0	152	0	c	15 - 209
2	0	152	0	d	15 - 209
1	0	153	0	c	15 - 210
2	0	153	0	e	15 - 210
1	0	154	0	c	15 - 209
2	0	154	0	f	15 - 209
1	0	155	0	c	15 - 209
2	0	155	0	g	15 - 209
1	0	156	0	d	15 - 209
2	0	156	0	e	15 - 209
1	0	157	0	d	15 - 210
2	0	157	0	f	15 - 210
1	0	158	0	d	15 - 210
2	0	158	0	g	15 - 210
1	0	159	0	e	15 - 209
2	0	159	0	f	15 - 209
1	0	160	0	e	15 - 209
2	0	160	0	g	15 - 209
1	0	161	0	f	15 - 210
2	0	161	0	g	15 - 210
1	0	162	0	h	15 - 192
2	0	162	0	i	15 - 192
1	0	163	0	h	15 - 192
2	0	163	0	j	15 - 192
1	0	164	0	h	15 - 192
2	0	164	0	k	15 - 192
1	0	165	0	h	15 - 192
2	0	165	0	l	15 - 192
1	0	166	0	h	15 - 192
2	0	166	0	m	15 - 192
1	0	167	0	h	15 - 192
2	0	167	0	n	15 - 192
1	0	168	0	i	15 - 192
2	0	168	0	j	15 - 192
1	0	169	0	i	15 - 192
2	0	169	0	k	15 - 192
1	0	170	0	i	15 - 192
2	0	170	0	l	15 - 192
1	0	171	0	i	15 - 192
2	0	171	0	m	15 - 192
1	0	172	0	i	15 - 192
2	0	172	0	n	15 - 192
1	0	173	0	j	15 - 192
2	0	173	0	k	15 - 192
1	0	174	0	j	15 - 192
2	0	174	0	l	15 - 192
1	0	175	0	j	15 - 192
2	0	175	0	m	15 - 192
1	0	176	0	j	15 - 192
2	0	176	0	n	15 - 192
1	0	177	0	k	15 - 192
2	0	177	0	l	15 - 192
1	0	178	0	k	15 - 192
2	0	178	0	m	15 - 192
1	0	179	0	k	15 - 192
2	0	179	0	n	15 - 192
1	0	180	0	l	15 - 192
2	0	180	0	m	15 - 192
1	0	181	0	l	15 - 192
2	0	181	0	n	15 - 192
1	0	182	0	m	15 - 192
2	0	182	0	n	15 - 192

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182

Components

#1: Protein

A B C D E F G a b c d e f g
ATP-dependent Clp protease proteolytic subunit 2 / Endopeptidase Clp 2

Details:

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

O P Q R S T U V W X Y Z 1 2 o p q r s ...
BEZ-LEU-LEU

Details:

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

H I J K L M N h i j k l m n
ATP-dependent Clp protease proteolytic subunit 1 / Endopeptidase Clp 1

Details:

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

Details:

Mass: 18.015 Da / Num. of mol.: 53 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION

Sample preparation

• Crystal: Density Matthews: 2.75 ų/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

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.23167	6092	5 %	RANDOM
Rwork	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 Ų

	Baniso -1	Baniso -2	Baniso -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

	Rfactor	Num. reflection	% reflection
Rfree	0.341	384	-
Rwork	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