PDB-5e0s: crystal structure of the active form of the proteolytic complex c...

Basic information

• Entry: Database: PDB / ID: 5e0s
• 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

• 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 / 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:

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)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.9 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 29, 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	Nov 13, 2024	Group: Data collection / Database references / Derived calculations / Refinement description / Structure summary Category: 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 / _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

Assembly

Deposited unit

A: ATP-dependent Clp protease proteolytic subunit 2

B: ATP-dependent Clp protease proteolytic subunit 2

C: ATP-dependent Clp protease proteolytic subunit 2

D: ATP-dependent Clp protease proteolytic subunit 2

E: ATP-dependent Clp protease proteolytic subunit 2

F: ATP-dependent Clp protease proteolytic subunit 2

G: ATP-dependent Clp protease proteolytic subunit 2

H: ATP-dependent Clp protease proteolytic subunit 1

I: ATP-dependent Clp protease proteolytic subunit 1

J: ATP-dependent Clp protease proteolytic subunit 1

K: ATP-dependent Clp protease proteolytic subunit 1

L: ATP-dependent Clp protease proteolytic subunit 1

M: ATP-dependent Clp protease proteolytic subunit 1

N: ATP-dependent Clp protease proteolytic subunit 1

a: ATP-dependent Clp protease proteolytic subunit 2

b: ATP-dependent Clp protease proteolytic subunit 2

c: ATP-dependent Clp protease proteolytic subunit 2

d: ATP-dependent Clp protease proteolytic subunit 2

e: ATP-dependent Clp protease proteolytic subunit 2

f: ATP-dependent Clp protease proteolytic subunit 2

g: ATP-dependent Clp protease proteolytic subunit 2

h: ATP-dependent Clp protease proteolytic subunit 1

i: ATP-dependent Clp protease proteolytic subunit 1

j: ATP-dependent Clp protease proteolytic subunit 1

k: ATP-dependent Clp protease proteolytic subunit 1

l: ATP-dependent Clp protease proteolytic subunit 1

m: ATP-dependent Clp protease proteolytic subunit 1

n: ATP-dependent Clp protease proteolytic subunit 1

Summary:

• 634 kDa, 28 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	634,066	28
Polymers	634,066	28
Non-polymers	0	0
Water	1,910	106

1

A: ATP-dependent Clp protease proteolytic subunit 2

B: ATP-dependent Clp protease proteolytic subunit 2

C: ATP-dependent Clp protease proteolytic subunit 2

D: ATP-dependent Clp protease proteolytic subunit 2

E: ATP-dependent Clp protease proteolytic subunit 2

F: ATP-dependent Clp protease proteolytic subunit 2

G: ATP-dependent Clp protease proteolytic subunit 2

H: ATP-dependent Clp protease proteolytic subunit 1

I: ATP-dependent Clp protease proteolytic subunit 1

J: ATP-dependent Clp protease proteolytic subunit 1

K: ATP-dependent Clp protease proteolytic subunit 1

L: ATP-dependent Clp protease proteolytic subunit 1

M: ATP-dependent Clp protease proteolytic subunit 1

N: ATP-dependent Clp protease proteolytic subunit 1

Summary:

• defined by author&software
• 317 kDa, 14 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	317,033	14
Polymers	317,033	14
Non-polymers	0	0
Water	198	11

Symmetry operations:

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

Calculated values:

Buried area	55480 Å2
ΔGint	-240 kcal/mol
Surface area	94300 Å2
Method	PISA

2

a: ATP-dependent Clp protease proteolytic subunit 2

b: ATP-dependent Clp protease proteolytic subunit 2

c: ATP-dependent Clp protease proteolytic subunit 2

d: ATP-dependent Clp protease proteolytic subunit 2

e: ATP-dependent Clp protease proteolytic subunit 2

f: ATP-dependent Clp protease proteolytic subunit 2

g: ATP-dependent Clp protease proteolytic subunit 2

h: ATP-dependent Clp protease proteolytic subunit 1

i: ATP-dependent Clp protease proteolytic subunit 1

j: ATP-dependent Clp protease proteolytic subunit 1

k: ATP-dependent Clp protease proteolytic subunit 1

l: ATP-dependent Clp protease proteolytic subunit 1

m: ATP-dependent Clp protease proteolytic subunit 1

n: ATP-dependent Clp protease proteolytic subunit 1

Summary:

• defined by author&software
• 317 kDa, 14 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	317,033	14
Polymers	317,033	14
Non-polymers	0	0
Water	234	13

Symmetry operations:

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

Calculated values:

Buried area	55400 Å2
ΔGint	-238 kcal/mol
Surface area	94470 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	205.179, 183.541, 188.373
Angle α, β, γ (deg.)	90.00, 94.53, 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:

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	TYR	TYR	LEU	LEU	A	A	14 - 209	14 - 209
2	1	TYR	TYR	LEU	LEU	B	B	14 - 209	14 - 209
1	2	TYR	TYR	SER	SER	A	A	14 - 210	14 - 210
2	2	TYR	TYR	SER	SER	C	C	14 - 210	14 - 210
1	3	TYR	TYR	SER	SER	A	A	14 - 210	14 - 210
2	3	TYR	TYR	SER	SER	D	D	14 - 210	14 - 210
1	4	TYR	TYR	LEU	LEU	A	A	14 - 209	14 - 209
2	4	TYR	TYR	LEU	LEU	E	E	14 - 209	14 - 209
1	5	TYR	TYR	SER	SER	A	A	14 - 210	14 - 210
2	5	TYR	TYR	SER	SER	F	F	14 - 210	14 - 210
1	6	TYR	TYR	LYS	LYS	A	A	14 - 208	14 - 208
2	6	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
1	7	TYR	TYR	LEU	LEU	A	A	14 - 209	14 - 209
2	7	TYR	TYR	LEU	LEU	a	O	14 - 209	14 - 209
1	8	TYR	TYR	LEU	LEU	A	A	14 - 209	14 - 209
2	8	TYR	TYR	LEU	LEU	b	P	14 - 209	14 - 209
1	9	TYR	TYR	LEU	LEU	A	A	14 - 209	14 - 209
2	9	TYR	TYR	LEU	LEU	c	Q	14 - 209	14 - 209
1	10	TYR	TYR	SER	SER	A	A	14 - 210	14 - 210
2	10	TYR	TYR	SER	SER	d	R	14 - 210	14 - 210
1	11	TYR	TYR	LEU	LEU	A	A	14 - 209	14 - 209
2	11	TYR	TYR	LEU	LEU	e	S	14 - 209	14 - 209
1	12	TYR	TYR	SER	SER	A	A	14 - 210	14 - 210
2	12	TYR	TYR	SER	SER	f	T	14 - 210	14 - 210
1	13	TYR	TYR	SER	SER	A	A	14 - 210	14 - 210
2	13	TYR	TYR	SER	SER	g	U	14 - 210	14 - 210
1	14	TYR	TYR	LEU	LEU	B	B	14 - 209	14 - 209
2	14	TYR	TYR	LEU	LEU	C	C	14 - 209	14 - 209
1	15	TYR	TYR	LEU	LEU	B	B	14 - 209	14 - 209
2	15	TYR	TYR	LEU	LEU	D	D	14 - 209	14 - 209
1	16	TYR	TYR	ALA	ALA	B	B	14 - 211	14 - 211
2	16	TYR	TYR	ALA	ALA	E	E	14 - 211	14 - 211
1	17	TYR	TYR	LEU	LEU	B	B	14 - 209	14 - 209
2	17	TYR	TYR	LEU	LEU	F	F	14 - 209	14 - 209
1	18	TYR	TYR	LYS	LYS	B	B	14 - 208	14 - 208
2	18	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
1	19	TYR	TYR	SER	SER	B	B	14 - 210	14 - 210
2	19	TYR	TYR	SER	SER	a	O	14 - 210	14 - 210
1	20	TYR	TYR	ALA	ALA	B	B	14 - 214	14 - 214
2	20	TYR	TYR	ALA	ALA	b	P	14 - 214	14 - 214
1	21	TYR	TYR	SER	SER	B	B	14 - 210	14 - 210
2	21	TYR	TYR	SER	SER	c	Q	14 - 210	14 - 210
1	22	TYR	TYR	LEU	LEU	B	B	14 - 209	14 - 209
2	22	TYR	TYR	LEU	LEU	d	R	14 - 209	14 - 209
1	23	TYR	TYR	ALA	ALA	B	B	14 - 211	14 - 211
2	23	TYR	TYR	ALA	ALA	e	S	14 - 211	14 - 211
1	24	TYR	TYR	LEU	LEU	B	B	14 - 209	14 - 209
2	24	TYR	TYR	LEU	LEU	f	T	14 - 209	14 - 209
1	25	TYR	TYR	LEU	LEU	B	B	14 - 209	14 - 209
2	25	TYR	TYR	LEU	LEU	g	U	14 - 209	14 - 209
1	26	TYR	TYR	SER	SER	C	C	14 - 210	14 - 210
2	26	TYR	TYR	SER	SER	D	D	14 - 210	14 - 210
1	27	TYR	TYR	LEU	LEU	C	C	14 - 209	14 - 209
2	27	TYR	TYR	LEU	LEU	E	E	14 - 209	14 - 209
1	28	TYR	TYR	SER	SER	C	C	14 - 210	14 - 210
2	28	TYR	TYR	SER	SER	F	F	14 - 210	14 - 210
1	29	TYR	TYR	LYS	LYS	C	C	14 - 208	14 - 208
2	29	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
1	30	TYR	TYR	LEU	LEU	C	C	14 - 209	14 - 209
2	30	TYR	TYR	LEU	LEU	a	O	14 - 209	14 - 209
1	31	TYR	TYR	LEU	LEU	C	C	14 - 209	14 - 209
2	31	TYR	TYR	LEU	LEU	b	P	14 - 209	14 - 209
1	32	TYR	TYR	LEU	LEU	C	C	14 - 209	14 - 209
2	32	TYR	TYR	LEU	LEU	c	Q	14 - 209	14 - 209
1	33	TYR	TYR	SER	SER	C	C	14 - 210	14 - 210
2	33	TYR	TYR	SER	SER	d	R	14 - 210	14 - 210
1	34	TYR	TYR	LEU	LEU	C	C	14 - 209	14 - 209
2	34	TYR	TYR	LEU	LEU	e	S	14 - 209	14 - 209
1	35	TYR	TYR	SER	SER	C	C	14 - 210	14 - 210
2	35	TYR	TYR	SER	SER	f	T	14 - 210	14 - 210
1	36	TYR	TYR	SER	SER	C	C	14 - 210	14 - 210
2	36	TYR	TYR	SER	SER	g	U	14 - 210	14 - 210
1	37	TYR	TYR	LEU	LEU	D	D	14 - 209	14 - 209
2	37	TYR	TYR	LEU	LEU	E	E	14 - 209	14 - 209
1	38	TYR	TYR	SER	SER	D	D	14 - 210	14 - 210
2	38	TYR	TYR	SER	SER	F	F	14 - 210	14 - 210
1	39	TYR	TYR	LYS	LYS	D	D	14 - 208	14 - 208
2	39	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
1	40	TYR	TYR	LEU	LEU	D	D	14 - 209	14 - 209
2	40	TYR	TYR	LEU	LEU	a	O	14 - 209	14 - 209
1	41	TYR	TYR	LEU	LEU	D	D	14 - 209	14 - 209
2	41	TYR	TYR	LEU	LEU	b	P	14 - 209	14 - 209
1	42	TYR	TYR	LEU	LEU	D	D	14 - 209	14 - 209
2	42	TYR	TYR	LEU	LEU	c	Q	14 - 209	14 - 209
1	43	TYR	TYR	SER	SER	D	D	14 - 210	14 - 210
2	43	TYR	TYR	SER	SER	d	R	14 - 210	14 - 210
1	44	TYR	TYR	LEU	LEU	D	D	14 - 209	14 - 209
2	44	TYR	TYR	LEU	LEU	e	S	14 - 209	14 - 209
1	45	TYR	TYR	SER	SER	D	D	14 - 210	14 - 210
2	45	TYR	TYR	SER	SER	f	T	14 - 210	14 - 210
1	46	TYR	TYR	SER	SER	D	D	14 - 210	14 - 210
2	46	TYR	TYR	SER	SER	g	U	14 - 210	14 - 210
1	47	TYR	TYR	LEU	LEU	E	E	14 - 209	14 - 209
2	47	TYR	TYR	LEU	LEU	F	F	14 - 209	14 - 209
1	48	TYR	TYR	LYS	LYS	E	E	14 - 208	14 - 208
2	48	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
1	49	TYR	TYR	SER	SER	E	E	14 - 210	14 - 210
2	49	TYR	TYR	SER	SER	a	O	14 - 210	14 - 210
1	50	TYR	TYR	ALA	ALA	E	E	14 - 211	14 - 211
2	50	TYR	TYR	ALA	ALA	b	P	14 - 211	14 - 211
1	51	TYR	TYR	SER	SER	E	E	14 - 210	14 - 210
2	51	TYR	TYR	SER	SER	c	Q	14 - 210	14 - 210
1	52	TYR	TYR	LEU	LEU	E	E	14 - 209	14 - 209
2	52	TYR	TYR	LEU	LEU	d	R	14 - 209	14 - 209
1	53	TYR	TYR	GLN	GLN	E	E	14 - 212	14 - 212
2	53	TYR	TYR	GLN	GLN	e	S	14 - 212	14 - 212
1	54	TYR	TYR	LEU	LEU	E	E	14 - 209	14 - 209
2	54	TYR	TYR	LEU	LEU	f	T	14 - 209	14 - 209
1	55	TYR	TYR	LEU	LEU	E	E	14 - 209	14 - 209
2	55	TYR	TYR	LEU	LEU	g	U	14 - 209	14 - 209
1	56	TYR	TYR	LYS	LYS	F	F	14 - 208	14 - 208
2	56	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
1	57	TYR	TYR	LEU	LEU	F	F	14 - 209	14 - 209
2	57	TYR	TYR	LEU	LEU	a	O	14 - 209	14 - 209
1	58	TYR	TYR	LEU	LEU	F	F	14 - 209	14 - 209
2	58	TYR	TYR	LEU	LEU	b	P	14 - 209	14 - 209
1	59	TYR	TYR	LEU	LEU	F	F	14 - 209	14 - 209
2	59	TYR	TYR	LEU	LEU	c	Q	14 - 209	14 - 209
1	60	TYR	TYR	SER	SER	F	F	14 - 210	14 - 210
2	60	TYR	TYR	SER	SER	d	R	14 - 210	14 - 210
1	61	TYR	TYR	LEU	LEU	F	F	14 - 209	14 - 209
2	61	TYR	TYR	LEU	LEU	e	S	14 - 209	14 - 209
1	62	TYR	TYR	SER	SER	F	F	14 - 210	14 - 210
2	62	TYR	TYR	SER	SER	f	T	14 - 210	14 - 210
1	63	TYR	TYR	SER	SER	F	F	14 - 210	14 - 210
2	63	TYR	TYR	SER	SER	g	U	14 - 210	14 - 210
1	64	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
2	64	TYR	TYR	LYS	LYS	a	O	14 - 208	14 - 208
1	65	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
2	65	TYR	TYR	LYS	LYS	b	P	14 - 208	14 - 208
1	66	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
2	66	TYR	TYR	LYS	LYS	c	Q	14 - 208	14 - 208
1	67	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
2	67	TYR	TYR	LYS	LYS	d	R	14 - 208	14 - 208
1	68	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
2	68	TYR	TYR	LYS	LYS	e	S	14 - 208	14 - 208
1	69	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
2	69	TYR	TYR	LYS	LYS	f	T	14 - 208	14 - 208
1	70	TYR	TYR	LYS	LYS	G	G	14 - 208	14 - 208
2	70	TYR	TYR	LYS	LYS	g	U	14 - 208	14 - 208
1	71	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	71	SER	SER	THR	THR	I	I	15 - 191	15 - 191
1	72	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	72	SER	SER	THR	THR	J	J	15 - 191	15 - 191
1	73	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	73	SER	SER	THR	THR	K	K	15 - 191	15 - 191
1	74	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	74	SER	SER	THR	THR	L	L	15 - 191	15 - 191
1	75	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	75	SER	SER	THR	THR	M	M	15 - 191	15 - 191
1	76	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	76	SER	SER	THR	THR	N	N	15 - 191	15 - 191
1	77	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	77	SER	SER	THR	THR	h	V	15 - 191	15 - 191
1	78	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	78	SER	SER	THR	THR	i	W	15 - 191	15 - 191
1	79	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	79	SER	SER	THR	THR	j	X	15 - 191	15 - 191
1	80	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	80	SER	SER	THR	THR	k	Y	15 - 191	15 - 191
1	81	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	81	SER	SER	THR	THR	l	Z	15 - 191	15 - 191
1	82	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	82	SER	SER	THR	THR	m	AA	15 - 191	15 - 191
1	83	SER	SER	THR	THR	H	H	15 - 191	15 - 191
2	83	SER	SER	THR	THR	n	BA	15 - 191	15 - 191
1	84	SER	SER	ARG	ARG	I	I	15 - 192	15 - 192
2	84	SER	SER	ARG	ARG	J	J	15 - 192	15 - 192
1	85	SER	SER	ARG	ARG	I	I	15 - 192	15 - 192
2	85	SER	SER	ARG	ARG	K	K	15 - 192	15 - 192
1	86	SER	SER	ARG	ARG	I	I	15 - 192	15 - 192
2	86	SER	SER	ARG	ARG	L	L	15 - 192	15 - 192
1	87	SER	SER	ARG	ARG	I	I	15 - 192	15 - 192
2	87	SER	SER	ARG	ARG	M	M	15 - 192	15 - 192
1	88	SER	SER	THR	THR	I	I	15 - 191	15 - 191
2	88	SER	SER	THR	THR	N	N	15 - 191	15 - 191
1	89	SER	SER	THR	THR	I	I	15 - 191	15 - 191
2	89	SER	SER	THR	THR	h	V	15 - 191	15 - 191
1	90	SER	SER	THR	THR	I	I	15 - 191	15 - 191
2	90	SER	SER	THR	THR	i	W	15 - 191	15 - 191
1	91	SER	SER	ARG	ARG	I	I	15 - 192	15 - 192
2	91	SER	SER	ARG	ARG	j	X	15 - 192	15 - 192
1	92	SER	SER	ARG	ARG	I	I	15 - 192	15 - 192
2	92	SER	SER	ARG	ARG	k	Y	15 - 192	15 - 192
1	93	SER	SER	ARG	ARG	I	I	15 - 192	15 - 192
2	93	SER	SER	ARG	ARG	l	Z	15 - 192	15 - 192
1	94	SER	SER	ARG	ARG	I	I	15 - 192	15 - 192
2	94	SER	SER	ARG	ARG	m	AA	15 - 192	15 - 192
1	95	SER	SER	THR	THR	I	I	15 - 191	15 - 191
2	95	SER	SER	THR	THR	n	BA	15 - 191	15 - 191
1	96	SER	SER	ARG	ARG	J	J	15 - 192	15 - 192
2	96	SER	SER	ARG	ARG	K	K	15 - 192	15 - 192
1	97	SER	SER	ARG	ARG	J	J	15 - 192	15 - 192
2	97	SER	SER	ARG	ARG	L	L	15 - 192	15 - 192
1	98	SER	SER	ARG	ARG	J	J	15 - 192	15 - 192
2	98	SER	SER	ARG	ARG	M	M	15 - 192	15 - 192
1	99	SER	SER	THR	THR	J	J	15 - 191	15 - 191
2	99	SER	SER	THR	THR	N	N	15 - 191	15 - 191
1	100	SER	SER	THR	THR	J	J	15 - 191	15 - 191
2	100	SER	SER	THR	THR	h	V	15 - 191	15 - 191
1	101	SER	SER	THR	THR	J	J	15 - 191	15 - 191
2	101	SER	SER	THR	THR	i	W	15 - 191	15 - 191
1	102	SER	SER	ARG	ARG	J	J	15 - 192	15 - 192
2	102	SER	SER	ARG	ARG	j	X	15 - 192	15 - 192
1	103	SER	SER	ARG	ARG	J	J	15 - 192	15 - 192
2	103	SER	SER	ARG	ARG	k	Y	15 - 192	15 - 192
1	104	SER	SER	ARG	ARG	J	J	15 - 192	15 - 192
2	104	SER	SER	ARG	ARG	l	Z	15 - 192	15 - 192
1	105	SER	SER	ARG	ARG	J	J	15 - 192	15 - 192
2	105	SER	SER	ARG	ARG	m	AA	15 - 192	15 - 192
1	106	SER	SER	THR	THR	J	J	15 - 191	15 - 191
2	106	SER	SER	THR	THR	n	BA	15 - 191	15 - 191
1	107	SER	SER	ARG	ARG	K	K	15 - 192	15 - 192
2	107	SER	SER	ARG	ARG	L	L	15 - 192	15 - 192
1	108	SER	SER	ARG	ARG	K	K	15 - 192	15 - 192
2	108	SER	SER	ARG	ARG	M	M	15 - 192	15 - 192
1	109	SER	SER	THR	THR	K	K	15 - 191	15 - 191
2	109	SER	SER	THR	THR	N	N	15 - 191	15 - 191
1	110	SER	SER	THR	THR	K	K	15 - 191	15 - 191
2	110	SER	SER	THR	THR	h	V	15 - 191	15 - 191
1	111	SER	SER	THR	THR	K	K	15 - 191	15 - 191
2	111	SER	SER	THR	THR	i	W	15 - 191	15 - 191
1	112	SER	SER	ARG	ARG	K	K	15 - 192	15 - 192
2	112	SER	SER	ARG	ARG	j	X	15 - 192	15 - 192
1	113	SER	SER	ARG	ARG	K	K	15 - 192	15 - 192
2	113	SER	SER	ARG	ARG	k	Y	15 - 192	15 - 192
1	114	SER	SER	ARG	ARG	K	K	15 - 192	15 - 192
2	114	SER	SER	ARG	ARG	l	Z	15 - 192	15 - 192
1	115	SER	SER	ARG	ARG	K	K	15 - 192	15 - 192
2	115	SER	SER	ARG	ARG	m	AA	15 - 192	15 - 192
1	116	SER	SER	THR	THR	K	K	15 - 191	15 - 191
2	116	SER	SER	THR	THR	n	BA	15 - 191	15 - 191
1	117	SER	SER	ARG	ARG	L	L	15 - 192	15 - 192
2	117	SER	SER	ARG	ARG	M	M	15 - 192	15 - 192
1	118	SER	SER	THR	THR	L	L	15 - 191	15 - 191
2	118	SER	SER	THR	THR	N	N	15 - 191	15 - 191
1	119	SER	SER	THR	THR	L	L	15 - 191	15 - 191
2	119	SER	SER	THR	THR	h	V	15 - 191	15 - 191
1	120	SER	SER	THR	THR	L	L	15 - 191	15 - 191
2	120	SER	SER	THR	THR	i	W	15 - 191	15 - 191
1	121	SER	SER	ARG	ARG	L	L	15 - 192	15 - 192
2	121	SER	SER	ARG	ARG	j	X	15 - 192	15 - 192
1	122	SER	SER	ARG	ARG	L	L	15 - 192	15 - 192
2	122	SER	SER	ARG	ARG	k	Y	15 - 192	15 - 192
1	123	SER	SER	ARG	ARG	L	L	15 - 192	15 - 192
2	123	SER	SER	ARG	ARG	l	Z	15 - 192	15 - 192
1	124	SER	SER	ARG	ARG	L	L	15 - 192	15 - 192
2	124	SER	SER	ARG	ARG	m	AA	15 - 192	15 - 192
1	125	SER	SER	THR	THR	L	L	15 - 191	15 - 191
2	125	SER	SER	THR	THR	n	BA	15 - 191	15 - 191
1	126	SER	SER	THR	THR	M	M	15 - 191	15 - 191
2	126	SER	SER	THR	THR	N	N	15 - 191	15 - 191
1	127	SER	SER	THR	THR	M	M	15 - 191	15 - 191
2	127	SER	SER	THR	THR	h	V	15 - 191	15 - 191
1	128	SER	SER	THR	THR	M	M	15 - 191	15 - 191
2	128	SER	SER	THR	THR	i	W	15 - 191	15 - 191
1	129	SER	SER	ARG	ARG	M	M	15 - 192	15 - 192
2	129	SER	SER	ARG	ARG	j	X	15 - 192	15 - 192
1	130	SER	SER	ARG	ARG	M	M	15 - 192	15 - 192
2	130	SER	SER	ARG	ARG	k	Y	15 - 192	15 - 192
1	131	SER	SER	ARG	ARG	M	M	15 - 192	15 - 192
2	131	SER	SER	ARG	ARG	l	Z	15 - 192	15 - 192
1	132	SER	SER	ARG	ARG	M	M	15 - 192	15 - 192
2	132	SER	SER	ARG	ARG	m	AA	15 - 192	15 - 192
1	133	SER	SER	THR	THR	M	M	15 - 191	15 - 191
2	133	SER	SER	THR	THR	n	BA	15 - 191	15 - 191
1	134	SER	SER	ASN	ASN	N	N	15 - 196	15 - 196
2	134	SER	SER	ASN	ASN	h	V	15 - 196	15 - 196
1	135	SER	SER	HIS	HIS	N	N	15 - 194	15 - 194
2	135	SER	SER	HIS	HIS	i	W	15 - 194	15 - 194
1	136	SER	SER	THR	THR	N	N	15 - 191	15 - 191
2	136	SER	SER	THR	THR	j	X	15 - 191	15 - 191
1	137	SER	SER	THR	THR	N	N	15 - 191	15 - 191
2	137	SER	SER	THR	THR	k	Y	15 - 191	15 - 191
1	138	SER	SER	THR	THR	N	N	15 - 191	15 - 191
2	138	SER	SER	THR	THR	l	Z	15 - 191	15 - 191
1	139	SER	SER	THR	THR	N	N	15 - 191	15 - 191
2	139	SER	SER	THR	THR	m	AA	15 - 191	15 - 191
1	140	SER	SER	GLU	GLU	N	N	15 - 198	15 - 198
2	140	SER	SER	GLU	GLU	n	BA	15 - 198	15 - 198
1	141	TYR	TYR	SER	SER	a	O	14 - 210	14 - 210
2	141	TYR	TYR	SER	SER	b	P	14 - 210	14 - 210
1	142	TYR	TYR	ALA	ALA	a	O	14 - 211	14 - 211
2	142	TYR	TYR	ALA	ALA	c	Q	14 - 211	14 - 211
1	143	TYR	TYR	LEU	LEU	a	O	14 - 209	14 - 209
2	143	TYR	TYR	LEU	LEU	d	R	14 - 209	14 - 209
1	144	TYR	TYR	SER	SER	a	O	14 - 210	14 - 210
2	144	TYR	TYR	SER	SER	e	S	14 - 210	14 - 210
1	145	TYR	TYR	LEU	LEU	a	O	14 - 209	14 - 209
2	145	TYR	TYR	LEU	LEU	f	T	14 - 209	14 - 209
1	146	TYR	TYR	LEU	LEU	a	O	14 - 209	14 - 209
2	146	TYR	TYR	LEU	LEU	g	U	14 - 209	14 - 209
1	147	TYR	TYR	SER	SER	b	P	14 - 210	14 - 210
2	147	TYR	TYR	SER	SER	c	Q	14 - 210	14 - 210
1	148	TYR	TYR	LEU	LEU	b	P	14 - 209	14 - 209
2	148	TYR	TYR	LEU	LEU	d	R	14 - 209	14 - 209
1	149	TYR	TYR	ALA	ALA	b	P	14 - 211	14 - 211
2	149	TYR	TYR	ALA	ALA	e	S	14 - 211	14 - 211
1	150	TYR	TYR	LEU	LEU	b	P	14 - 209	14 - 209
2	150	TYR	TYR	LEU	LEU	f	T	14 - 209	14 - 209
1	151	TYR	TYR	LEU	LEU	b	P	14 - 209	14 - 209
2	151	TYR	TYR	LEU	LEU	g	U	14 - 209	14 - 209
1	152	TYR	TYR	LEU	LEU	c	Q	14 - 209	14 - 209
2	152	TYR	TYR	LEU	LEU	d	R	14 - 209	14 - 209
1	153	TYR	TYR	SER	SER	c	Q	14 - 210	14 - 210
2	153	TYR	TYR	SER	SER	e	S	14 - 210	14 - 210
1	154	TYR	TYR	LEU	LEU	c	Q	14 - 209	14 - 209
2	154	TYR	TYR	LEU	LEU	f	T	14 - 209	14 - 209
1	155	TYR	TYR	LEU	LEU	c	Q	14 - 209	14 - 209
2	155	TYR	TYR	LEU	LEU	g	U	14 - 209	14 - 209
1	156	TYR	TYR	LEU	LEU	d	R	14 - 209	14 - 209
2	156	TYR	TYR	LEU	LEU	e	S	14 - 209	14 - 209
1	157	TYR	TYR	SER	SER	d	R	14 - 210	14 - 210
2	157	TYR	TYR	SER	SER	f	T	14 - 210	14 - 210
1	158	TYR	TYR	SER	SER	d	R	14 - 210	14 - 210
2	158	TYR	TYR	SER	SER	g	U	14 - 210	14 - 210
1	159	TYR	TYR	LEU	LEU	e	S	14 - 209	14 - 209
2	159	TYR	TYR	LEU	LEU	f	T	14 - 209	14 - 209
1	160	TYR	TYR	LEU	LEU	e	S	14 - 209	14 - 209
2	160	TYR	TYR	LEU	LEU	g	U	14 - 209	14 - 209
1	161	TYR	TYR	SER	SER	f	T	14 - 210	14 - 210
2	161	TYR	TYR	SER	SER	g	U	14 - 210	14 - 210
1	162	SER	SER	HIS	HIS	h	V	15 - 194	15 - 194
2	162	SER	SER	HIS	HIS	i	W	15 - 194	15 - 194
1	163	SER	SER	THR	THR	h	V	15 - 191	15 - 191
2	163	SER	SER	THR	THR	j	X	15 - 191	15 - 191
1	164	SER	SER	THR	THR	h	V	15 - 191	15 - 191
2	164	SER	SER	THR	THR	k	Y	15 - 191	15 - 191
1	165	SER	SER	THR	THR	h	V	15 - 191	15 - 191
2	165	SER	SER	THR	THR	l	Z	15 - 191	15 - 191
1	166	SER	SER	THR	THR	h	V	15 - 191	15 - 191
2	166	SER	SER	THR	THR	m	AA	15 - 191	15 - 191
1	167	SER	SER	ASN	ASN	h	V	15 - 196	15 - 196
2	167	SER	SER	ASN	ASN	n	BA	15 - 196	15 - 196
1	168	SER	SER	THR	THR	i	W	15 - 191	15 - 191
2	168	SER	SER	THR	THR	j	X	15 - 191	15 - 191
1	169	SER	SER	THR	THR	i	W	15 - 191	15 - 191
2	169	SER	SER	THR	THR	k	Y	15 - 191	15 - 191
1	170	SER	SER	THR	THR	i	W	15 - 191	15 - 191
2	170	SER	SER	THR	THR	l	Z	15 - 191	15 - 191
1	171	SER	SER	THR	THR	i	W	15 - 191	15 - 191
2	171	SER	SER	THR	THR	m	AA	15 - 191	15 - 191
1	172	SER	SER	HIS	HIS	i	W	15 - 194	15 - 194
2	172	SER	SER	HIS	HIS	n	BA	15 - 194	15 - 194
1	173	SER	SER	ARG	ARG	j	X	15 - 192	15 - 192
2	173	SER	SER	ARG	ARG	k	Y	15 - 192	15 - 192
1	174	SER	SER	ARG	ARG	j	X	15 - 192	15 - 192
2	174	SER	SER	ARG	ARG	l	Z	15 - 192	15 - 192
1	175	SER	SER	ARG	ARG	j	X	15 - 192	15 - 192
2	175	SER	SER	ARG	ARG	m	AA	15 - 192	15 - 192
1	176	SER	SER	THR	THR	j	X	15 - 191	15 - 191
2	176	SER	SER	THR	THR	n	BA	15 - 191	15 - 191
1	177	SER	SER	ARG	ARG	k	Y	15 - 192	15 - 192
2	177	SER	SER	ARG	ARG	l	Z	15 - 192	15 - 192
1	178	SER	SER	ARG	ARG	k	Y	15 - 192	15 - 192
2	178	SER	SER	ARG	ARG	m	AA	15 - 192	15 - 192
1	179	SER	SER	THR	THR	k	Y	15 - 191	15 - 191
2	179	SER	SER	THR	THR	n	BA	15 - 191	15 - 191
1	180	SER	SER	ARG	ARG	l	Z	15 - 192	15 - 192
2	180	SER	SER	ARG	ARG	m	AA	15 - 192	15 - 192
1	181	SER	SER	THR	THR	l	Z	15 - 191	15 - 191
2	181	SER	SER	THR	THR	n	BA	15 - 191	15 - 191
1	182	SER	SER	THR	THR	m	AA	15 - 191	15 - 191
2	182	SER	SER	THR	THR	n	BA	15 - 191	15 - 191

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

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

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 106 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: Y

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION

Sample preparation

• Crystal: Density Matthews: 2.79 ų/Da / Density % sol: 55.9 %
• 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, 2015
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 2.877→50 Å / Num. obs: 147557 / % possible obs: 94.6 % / Redundancy: 3.8 % / R_merge(I) obs: 0.091 / Net I/σ(I): 14.1
• Reflection shell: Resolution: 2.9→2.95 Å / Redundancy: 2.9 % / R_merge(I) obs: 0.8 / % possible all: 84.9

Processing

Software

Name	Version	Classification
REFMAC	5.7.0029	refinement
DENZO		data reduction
SCALEPACK		data scaling
PHASER		phasing

Refinement

Resolution: 2.9→49.27 Å / Cor.coef. F_o:F_c: 0.954 / Cor.coef. F_o:F_c free: 0.938 / SU B: 37.18 / SU ML: 0.293 / Cross valid method: THROUGHOUT / ESU R Free: 0.373 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.23585	4469	3 %	RANDOM
Rwork	0.20404	-	-	-
obs	0.20499	143061	93.73 %	-

• 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: 79.184 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.33 Å2	0 Å2	-3.79 Å2
2-	-	-4.25 Å2	0 Å2
3-	-	-	4.82 Å2

Refinement step

Cycle: 1 / Resolution: 2.9→49.27 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	40564	0	0	106	40670

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.019	41184
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	39871
X-RAY DIFFRACTION	r_angle_refined_deg	1.937	1.972	55695
X-RAY DIFFRACTION	r_angle_other_deg	2.2	3	91596
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.522	5	5263
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.693	24.159	1808
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	20.708	15	7177
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.295	15	295
X-RAY DIFFRACTION	r_chiral_restr	0.092	0.2	6442
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	46732
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	9011
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	11706	0.06
1	2	B	11706	0.06
2	1	A	11594	0.08
2	2	C	11594	0.08
3	1	A	11645	0.08
3	2	D	11645	0.08
4	1	A	11658	0.07
4	2	E	11658	0.07
5	1	A	11590	0.08
5	2	F	11590	0.08
6	1	A	11599	0.07
6	2	G	11599	0.07
7	1	A	11706	0.07
7	2	a	11706	0.07
8	1	A	11608	0.07
8	2	b	11608	0.07
9	1	A	11559	0.08
9	2	c	11559	0.08
10	1	A	11617	0.07
10	2	d	11617	0.07
11	1	A	11522	0.08
11	2	e	11522	0.08
12	1	A	11735	0.06
12	2	f	11735	0.06
13	1	A	11694	0.07
13	2	g	11694	0.07
14	1	B	11535	0.08
14	2	C	11535	0.08
15	1	B	11601	0.07
15	2	D	11601	0.07
16	1	B	11656	0.07
16	2	E	11656	0.07
17	1	B	11497	0.08
17	2	F	11497	0.08
18	1	B	11537	0.06
18	2	G	11537	0.06
19	1	B	11648	0.07
19	2	a	11648	0.07
20	1	B	11610	0.08
20	2	b	11610	0.08
21	1	B	11636	0.07
21	2	c	11636	0.07
22	1	B	11583	0.07
22	2	d	11583	0.07
23	1	B	11558	0.07
23	2	e	11558	0.07
24	1	B	11606	0.07
24	2	f	11606	0.07
25	1	B	11611	0.07
25	2	g	11611	0.07
26	1	C	11598	0.08
26	2	D	11598	0.08
27	1	C	11661	0.08
27	2	E	11661	0.08
28	1	C	11543	0.08
28	2	F	11543	0.08
29	1	C	11563	0.07
29	2	G	11563	0.07
30	1	C	11574	0.08
30	2	a	11574	0.08
31	1	C	11532	0.08
31	2	b	11532	0.08
32	1	C	11553	0.07
32	2	c	11553	0.07
33	1	C	11548	0.08
33	2	d	11548	0.08
34	1	C	11458	0.08
34	2	e	11458	0.08
35	1	C	11706	0.07
35	2	f	11706	0.07
36	1	C	11673	0.08
36	2	g	11673	0.08
37	1	D	11727	0.07
37	2	E	11727	0.07
38	1	D	11667	0.09
38	2	F	11667	0.09
39	1	D	11579	0.07
39	2	G	11579	0.07
40	1	D	11601	0.07
40	2	a	11601	0.07
41	1	D	11543	0.08
41	2	b	11543	0.08
42	1	D	11640	0.07
42	2	c	11640	0.07
43	1	D	11766	0.07
43	2	d	11766	0.07
44	1	D	11682	0.07
44	2	e	11682	0.07
45	1	D	11731	0.07
45	2	f	11731	0.07
46	1	D	11686	0.08
46	2	g	11686	0.08
47	1	E	11514	0.09
47	2	F	11514	0.09
48	1	E	11726	0.06
48	2	G	11726	0.06
49	1	E	11852	0.05
49	2	a	11852	0.05
50	1	E	11637	0.08
50	2	b	11637	0.08
51	1	E	11729	0.06
51	2	c	11729	0.06
52	1	E	11601	0.07
52	2	d	11601	0.07
53	1	E	11782	0.06
53	2	e	11782	0.06
54	1	E	11787	0.06
54	2	f	11787	0.06
55	1	E	11761	0.06
55	2	g	11761	0.06
56	1	F	11481	0.08
56	2	G	11481	0.08
57	1	F	11477	0.09
57	2	a	11477	0.09
58	1	F	11446	0.09
58	2	b	11446	0.09
59	1	F	11531	0.08
59	2	c	11531	0.08
60	1	F	11652	0.08
60	2	d	11652	0.08
61	1	F	11579	0.08
61	2	e	11579	0.08
62	1	F	11704	0.07
62	2	f	11704	0.07
63	1	F	11564	0.09
63	2	g	11564	0.09
64	1	G	11648	0.06
64	2	a	11648	0.06
65	1	G	11552	0.07
65	2	b	11552	0.07
66	1	G	11597	0.06
66	2	c	11597	0.06
67	1	G	11513	0.07
67	2	d	11513	0.07
68	1	G	11557	0.07
68	2	e	11557	0.07
69	1	G	11718	0.06
69	2	f	11718	0.06
70	1	G	11653	0.06
70	2	g	11653	0.06
71	1	H	10355	0.08
71	2	I	10355	0.08
72	1	H	10466	0.07
72	2	J	10466	0.07
73	1	H	10295	0.09
73	2	K	10295	0.09
74	1	H	10394	0.07
74	2	L	10394	0.07
75	1	H	10306	0.09
75	2	M	10306	0.09
76	1	H	10304	0.09
76	2	N	10304	0.09
77	1	H	10382	0.07
77	2	h	10382	0.07
78	1	H	10397	0.08
78	2	i	10397	0.08
79	1	H	10349	0.08
79	2	j	10349	0.08
80	1	H	10371	0.08
80	2	k	10371	0.08
81	1	H	10435	0.07
81	2	l	10435	0.07
82	1	H	10441	0.07
82	2	m	10441	0.07
83	1	H	10205	0.09
83	2	n	10205	0.09
84	1	I	10466	0.07
84	2	J	10466	0.07
85	1	I	10281	0.08
85	2	K	10281	0.08
86	1	I	10390	0.08
86	2	L	10390	0.08
87	1	I	10499	0.07
87	2	M	10499	0.07
88	1	I	10409	0.07
88	2	N	10409	0.07
89	1	I	10286	0.07
89	2	h	10286	0.07
90	1	I	10475	0.07
90	2	i	10475	0.07
91	1	I	10552	0.07
91	2	j	10552	0.07
92	1	I	10327	0.08
92	2	k	10327	0.08
93	1	I	10497	0.07
93	2	l	10497	0.07
94	1	I	10455	0.07
94	2	m	10455	0.07
95	1	I	10280	0.09
95	2	n	10280	0.09
96	1	J	10322	0.08
96	2	K	10322	0.08
97	1	J	10459	0.07
97	2	L	10459	0.07
98	1	J	10479	0.07
98	2	M	10479	0.07
99	1	J	10376	0.07
99	2	N	10376	0.07
100	1	J	10403	0.06
100	2	h	10403	0.06
101	1	J	10540	0.06
101	2	i	10540	0.06
102	1	J	10480	0.06
102	2	j	10480	0.06
103	1	J	10398	0.07
103	2	k	10398	0.07
104	1	J	10564	0.06
104	2	l	10564	0.06
105	1	J	10563	0.06
105	2	m	10563	0.06
106	1	J	10276	0.08
106	2	n	10276	0.08
107	1	K	10512	0.07
107	2	L	10512	0.07
108	1	K	10267	0.09
108	2	M	10267	0.09
109	1	K	10236	0.08
109	2	N	10236	0.08
110	1	K	10471	0.07
110	2	h	10471	0.07
111	1	K	10296	0.08
111	2	i	10296	0.08
112	1	K	10270	0.08
112	2	j	10270	0.08
113	1	K	10480	0.07
113	2	k	10480	0.07
114	1	K	10365	0.08
114	2	l	10365	0.08
115	1	K	10406	0.08
115	2	m	10406	0.08
116	1	K	10323	0.08
116	2	n	10323	0.08
117	1	L	10408	0.08
117	2	M	10408	0.08
118	1	L	10341	0.08
118	2	N	10341	0.08
119	1	L	10481	0.07
119	2	h	10481	0.07
120	1	L	10464	0.07
120	2	i	10464	0.07
121	1	L	10399	0.08
121	2	j	10399	0.08
122	1	L	10467	0.07
122	2	k	10467	0.07
123	1	L	10428	0.07
123	2	l	10428	0.07
124	1	L	10470	0.07
124	2	m	10470	0.07
125	1	L	10431	0.07
125	2	n	10431	0.07
126	1	M	10378	0.07
126	2	N	10378	0.07
127	1	M	10308	0.08
127	2	h	10308	0.08
128	1	M	10434	0.07
128	2	i	10434	0.07
129	1	M	10460	0.08
129	2	j	10460	0.08
130	1	M	10309	0.08
130	2	k	10309	0.08
131	1	M	10527	0.07
131	2	l	10527	0.07
132	1	M	10482	0.07
132	2	m	10482	0.07
133	1	M	10356	0.07
133	2	n	10356	0.07
134	1	N	10460	0.08
134	2	h	10460	0.08
135	1	N	10487	0.08
135	2	i	10487	0.08
136	1	N	10455	0.07
136	2	j	10455	0.07
137	1	N	10341	0.07
137	2	k	10341	0.07
138	1	N	10346	0.07
138	2	l	10346	0.07
139	1	N	10408	0.07
139	2	m	10408	0.07
140	1	N	10513	0.1
140	2	n	10513	0.1
141	1	a	11644	0.07
141	2	b	11644	0.07
142	1	a	11657	0.07
142	2	c	11657	0.07
143	1	a	11580	0.08
143	2	d	11580	0.08
144	1	a	11614	0.07
144	2	e	11614	0.07
145	1	a	11768	0.06
145	2	f	11768	0.06
146	1	a	11691	0.06
146	2	g	11691	0.06
147	1	b	11527	0.08
147	2	c	11527	0.08
148	1	b	11603	0.07
148	2	d	11603	0.07
149	1	b	11586	0.08
149	2	e	11586	0.08
150	1	b	11643	0.07
150	2	f	11643	0.07
151	1	b	11674	0.07
151	2	g	11674	0.07
152	1	c	11511	0.08
152	2	d	11511	0.08
153	1	c	11680	0.06
153	2	e	11680	0.06
154	1	c	11664	0.07
154	2	f	11664	0.07
155	1	c	11653	0.07
155	2	g	11653	0.07
156	1	d	11633	0.08
156	2	e	11633	0.08
157	1	d	11652	0.07
157	2	f	11652	0.07
158	1	d	11604	0.07
158	2	g	11604	0.07
159	1	e	11609	0.07
159	2	f	11609	0.07
160	1	e	11625	0.07
160	2	g	11625	0.07
161	1	f	11818	0.07
161	2	g	11818	0.07
162	1	h	10487	0.08
162	2	i	10487	0.08
163	1	h	10278	0.08
163	2	j	10278	0.08
164	1	h	10532	0.06
164	2	k	10532	0.06
165	1	h	10364	0.07
165	2	l	10364	0.07
166	1	h	10467	0.06
166	2	m	10467	0.06
167	1	h	10472	0.09
167	2	n	10472	0.09
168	1	i	10374	0.08
168	2	j	10374	0.08
169	1	i	10268	0.08
169	2	k	10268	0.08
170	1	i	10401	0.07
170	2	l	10401	0.07
171	1	i	10503	0.07
171	2	m	10503	0.07
172	1	i	10414	0.09
172	2	n	10414	0.09
173	1	j	10448	0.06
173	2	k	10448	0.06
174	1	j	10547	0.06
174	2	l	10547	0.06
175	1	j	10455	0.07
175	2	m	10455	0.07
176	1	j	10379	0.07
176	2	n	10379	0.07
177	1	k	10423	0.07
177	2	l	10423	0.07
178	1	k	10374	0.07
178	2	m	10374	0.07
179	1	k	10361	0.07
179	2	n	10361	0.07
180	1	l	10474	0.07
180	2	m	10474	0.07
181	1	l	10340	0.07
181	2	n	10340	0.07
182	1	m	10235	0.08
182	2	n	10235	0.08

LS refinement shell

Resolution: 2.877→2.951 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.382	251	-
Rwork	0.347	8461	-
obs	-	-	75.2 %

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	1.1284	0.4295	-0.2684	1.0279	-0.3984	0.6848	-0.0174	-0.0789	0.0912	0.1174	0.1378	0.1653	-0.0974	-0.1004	-0.1204	0.205	0.0592	0.0752	0.3496	-0.0573	0.3723	19.9259	122.4031	105.4563
2	2.1633	-0.2064	-0.9751	0.2387	0.34	1.3088	-0.0103	-0.0585	0.102	-0.1228	0.062	0.1254	-0.1074	-0.131	-0.0517	0.2154	-0.0025	-0.0122	0.2937	0.0531	0.3703	24.3957	116.0343	80.917
3	2.3752	-1.0862	-0.0948	1.9939	0.5607	0.5562	-0.0363	-0.0354	-0.1043	-0.3318	0.0454	0.3498	-0.0209	-0.0881	-0.0091	0.2326	-0.0489	-0.0716	0.3554	0.0675	0.2217	26.8274	91.7511	70.2927
4	1.5451	-0.7898	0.1129	1.3226	-0.5325	0.3379	-0.1455	-0.1069	-0.0035	-0.1194	0.1434	0.2664	0.1487	-0.1054	0.0021	0.2435	-0.0587	0.0018	0.3875	0.0406	0.3407	24.5796	68.6717	82.2018
5	1.8336	-0.2149	0.8235	0.4951	-0.4248	1.8248	-0.1852	-0.1895	-0.0467	0.1921	0.1238	0.2771	0.2229	-0.1004	0.0614	0.2567	0.0607	0.1755	0.3077	0.0867	0.3271	19.6684	63.6821	107.177
6	1.8367	0.0915	1.0204	1.202	0.8753	1.4011	-0.1599	-0.1924	-0.069	0.437	0.1492	0.2641	0.1198	-0.074	0.0107	0.297	0.1435	0.2437	0.5045	0.0969	0.2284	16.0599	80.7538	126.8945
7	1.4646	0.4187	0.0337	2.0972	0.0841	0.0878	-0.1126	-0.2135	0.0759	0.3018	0.146	0.3297	-0.1135	-0.0095	-0.0334	0.2859	0.1313	0.1608	0.5004	-0.0209	0.1672	16.1579	106.973	125.9745
8	0.3642	-0.2983	0.0858	1.2672	-0.0257	0.982	0.0621	-0.0855	0.2869	-0.1234	0.1008	-0.3164	-0.1016	0.1456	-0.1629	0.2116	-0.0702	0.0785	0.3461	-0.2021	0.3332	70.6816	116.8807	90.7725
9	0.8895	-0.2302	0.6748	1.5722	-0.1069	0.9507	0.0414	-0.0826	0.2237	-0.1479	0.0062	-0.3357	-0.0411	0.1557	-0.0476	0.2672	-0.0387	0.1194	0.3951	-0.1254	0.2453	72.4067	93.8631	77.8701
10	0.6152	-0.1199	0.3125	1.3935	-0.3432	1.2958	-0.1033	-0.1357	0.0011	-0.0549	0.1452	-0.1199	0.0183	0.269	-0.0419	0.2619	0.0859	0.0962	0.4525	-0.0728	0.1876	70.4764	68.9716	88.6604
11	1.104	0.4958	0.3866	1.2372	0.312	1.4309	-0.0677	-0.1312	-0.1522	0.2126	0.1462	-0.1118	0.1912	0.2008	-0.0785	0.3115	0.2489	0.0385	0.4659	-0.0226	0.0508	65.5917	62.2205	114.6156
12	1.5862	0.3973	0.0156	2.0269	0.548	0.3223	-0.1283	-0.3808	0.0171	0.251	0.1305	-0.1105	0.1023	0.0743	-0.0022	0.488	0.233	-0.0296	0.6791	-0.0463	0.0141	61.5873	78.5535	135.8209
13	1.0713	-0.1556	-0.7875	1.6744	-0.4333	0.9071	0.0058	-0.2912	0.1894	0.356	0.1082	-0.1303	-0.0345	0.1957	-0.114	0.4847	0.1383	-0.0917	0.6786	-0.2153	0.0889	61.3842	105.7479	136.6868
14	1.5865	0.0011	-0.3441	1.3206	-0.2755	0.6821	0.0249	-0.2388	0.2528	0.1659	0.1171	-0.2206	-0.016	0.1434	-0.142	0.3132	-0.0019	-0.0382	0.4054	-0.2666	0.2342	65.5873	123.6331	115.9596
15	0.4679	-0.2139	0.378	0.9164	0.2578	0.8972	0.0107	0.0963	0.0487	-0.125	0.0442	-0.2271	-0.2076	0.2224	-0.0549	0.2472	-0.1237	0.1687	0.3596	-0.0426	0.2713	78.0507	115.0168	-3.5228
16	0.2024	0.2271	0.3083	1.5247	-0.1825	0.7943	-0.0114	0.1501	-0.0065	-0.1629	-0.0017	-0.2811	-0.0928	0.2671	0.0131	0.2149	-0.032	0.2044	0.4672	-0.1405	0.2661	80.3692	90.5741	-15.1457
17	0.2115	-0.1945	0.2091	1.4837	-0.5098	1.3671	-0.0069	0.1266	-0.0618	-0.1262	0.0498	-0.2505	0.0904	0.2892	-0.0429	0.1956	0.0741	0.1623	0.3609	-0.1774	0.3319	77.6961	66.0402	-4.1623
18	0.6786	0.4951	-0.1327	0.6583	0.2846	0.9436	0.0207	0.0001	-0.0317	0.1081	0.0048	-0.161	0.0921	0.1378	-0.0255	0.3134	0.1319	0.0111	0.2939	-0.0999	0.3665	72.3645	59.3683	21.614
19	0.8544	-0.0042	-0.3622	0.7478	-0.0276	0.6037	0.0684	-0.0863	-0.1001	0.1364	-0.0081	-0.2089	0.0746	0.1181	-0.0602	0.3269	0.0886	-0.0076	0.302	-0.086	0.227	68.2048	75.8184	42.7176
20	0.7093	-0.2934	-0.4032	1.1576	-0.2038	1.1173	0.0713	-0.1018	0.0492	0.1475	-0.0227	-0.1355	-0.1394	0.1227	-0.0486	0.3136	0.0301	0.0221	0.3173	-0.1	0.1359	68.1325	103.0887	43.3624
21	0.8661	-0.4302	-0.05	0.6469	-0.0736	0.9972	-0.0457	-0.0626	0.1359	0.0673	0.0619	-0.1339	-0.0576	0.1806	-0.0162	0.3282	-0.0715	0.0475	0.3159	-0.0712	0.2834	72.853	120.949	22.5543
22	0.6703	0.2007	-0.3039	0.5443	-0.2872	0.5611	-0.0971	0.0759	0.0133	0.082	0.1378	0.0457	-0.145	-0.0669	-0.0407	0.1007	0.013	0.0147	0.0536	0.0076	0.0058	27.3455	119.9288	11.5355
23	2.3919	-0.1095	-0.78	0.2255	0.2631	1.4038	-0.0499	0.1728	-0.1388	-0.2262	-0.0035	0.1344	-0.1467	-0.117	0.0534	0.3287	-0.0366	-0.0108	0.254	0.0301	0.3113	32.2095	113.5398	-13.0381
24	1.1524	-0.5171	0.1519	1.9366	0.5882	0.3556	-0.0591	-0.0222	-0.0789	-0.3279	0.0226	0.1873	-0.0204	0.0045	0.0366	0.2956	-0.0308	0.0306	0.3658	-0.0043	0.179	34.5547	89.2273	-23.3754
25	0.6652	-0.1328	0.0432	1.1989	-0.1728	0.0716	-0.0251	0.0154	-0.0782	-0.1458	0.1076	0.1817	0.1042	-0.0225	-0.0826	0.2798	-0.006	0.0108	0.3515	-0.0863	0.3125	31.9373	66.1246	-11.4046
26	1.0091	-0.3475	0.8296	0.2188	-0.5099	1.8989	-0.0086	-0.127	-0.0288	0.0727	0.0912	0.0918	0.1819	-0.1522	-0.0825	0.2558	0.0036	0.0571	0.2845	-0.0347	0.4353	26.6161	61.1982	13.4861
27	1.5921	0.0941	0.895	0.6669	0.8086	1.5691	-0.0111	-0.0988	0.0361	0.2009	0.0131	0.1373	0.0948	-0.1698	-0.002	0.2092	0.0047	0.126	0.3769	0.0433	0.2899	22.8129	78.3981	33.1053
28	1.7063	0.4521	0.712	1.6699	0.2275	0.3965	-0.0785	-0.0388	0.0781	0.2038	0.0895	0.2368	-0.1526	-0.1466	-0.0109	0.2556	0.0675	0.1153	0.4292	-0.0106	0.2322	23.147	104.5895	32.0458

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	14 - 210
2	X-RAY DIFFRACTION	2	B	14 - 214
3	X-RAY DIFFRACTION	3	C	14 - 210
4	X-RAY DIFFRACTION	4	D	14 - 210
5	X-RAY DIFFRACTION	5	E	14 - 212
6	X-RAY DIFFRACTION	6	F	14 - 210
7	X-RAY DIFFRACTION	7	G	14 - 209
8	X-RAY DIFFRACTION	8	H	7 - 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 - 198
15	X-RAY DIFFRACTION	15	h	15 - 197
16	X-RAY DIFFRACTION	16	i	15 - 195
17	X-RAY DIFFRACTION	17	j	15 - 192
18	X-RAY DIFFRACTION	18	k	15 - 192
19	X-RAY DIFFRACTION	19	l	15 - 192
20	X-RAY DIFFRACTION	20	m	15 - 192
21	X-RAY DIFFRACTION	21	n	15 - 198
22	X-RAY DIFFRACTION	22	a	14 - 211
23	X-RAY DIFFRACTION	23	b	14 - 214
24	X-RAY DIFFRACTION	24	c	14 - 211
25	X-RAY DIFFRACTION	25	d	14 - 210
26	X-RAY DIFFRACTION	26	e	14 - 212
27	X-RAY DIFFRACTION	27	f	14 - 210
28	X-RAY DIFFRACTION	28	g	14 - 210