PDB-4xgz: Crystal structure of human paxillin LD2 motif in complex with Fab...

Basic information

• Entry: Database: PDB / ID: 4xgz
• Title: Crystal structure of human paxillin LD2 motif in complex with Fab fragment

Components

• FAB HEAVY CHAINFragment antigen-binding
• FAB LIGHT CHAINFragment antigen-binding
• PAXILLIN LD2

• Keywords: CELL ADHESION / synthetic antibody / paxillin / LD motif / immunoglobulin / Fab fragment / complex / focal adhesion

Function / homology

Function:

Localization of the PINCH-ILK-PARVIN complex to focal adhesions / Regulation of cytoskeletal remodeling and cell spreading by IPP complex components / vinculin binding / neuropilin binding / signal complex assembly / microtubule associated complex / growth hormone receptor signaling pathway / endothelial cell migration / Smooth Muscle Contraction / GAB1 signalosome / PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases / stress fiber / positive regulation of stress fiber assembly / substrate adhesion-dependent cell spreading / transforming growth factor beta receptor signaling pathway / beta-catenin binding / cellular response to reactive oxygen species / VEGFA-VEGFR2 Pathway / cell-cell junction / cell migration / lamellipodium / cell cortex / protein phosphatase binding / cell adhesion / focal adhesion / signal transduction / metal ion binding / plasma membrane / cytosol

Domain/homology:

Paxillin / : / : / Paxillin family / LIM zinc-binding domain signature. / LIM domain / Zinc-binding domain present in Lin-11, Isl-1, Mec-3. / Zinc finger, LIM-type / LIM domain profile. / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta

Component:

NITRATE ION / Paxillin

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 Å
• Authors: Nocula-Lugowska, M. / Lugowski, M. / Salgia, R. / Kossiakoff, A.A.

Funding support

United States, 1items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)		United States

• Citation: Journal: J.Mol.Biol. / Year: 2015; Title: Engineering Synthetic Antibody Inhibitors Specific for LD2 or LD4 Motifs of Paxillin.; Authors: Nocula-Lugowska, M. / Lugowski, M. / Salgia, R. / Kossiakoff, A.A.

History

Deposition	Jan 4, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 1, 2015	Provider: repository / Type: Initial release
Revision 1.1	Aug 5, 2015	Group: Database references
Revision 1.2	May 31, 2017	Group: Other
Revision 1.3	Nov 27, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Sep 27, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / diffrn_radiation_wavelength / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Assembly

Deposited unit

A: FAB HEAVY CHAIN

B: FAB LIGHT CHAIN

C: FAB HEAVY CHAIN

D: FAB LIGHT CHAIN

E: FAB HEAVY CHAIN

F: FAB LIGHT CHAIN

G: FAB HEAVY CHAIN

H: FAB HEAVY CHAIN

I: FAB LIGHT CHAIN

J: FAB HEAVY CHAIN

K: FAB LIGHT CHAIN

L: FAB LIGHT CHAIN

M: FAB HEAVY CHAIN

N: FAB LIGHT CHAIN

O: FAB HEAVY CHAIN

P: FAB LIGHT CHAIN

Q: FAB HEAVY CHAIN

R: FAB LIGHT CHAIN

S: FAB HEAVY CHAIN

T: FAB LIGHT CHAIN

U: FAB HEAVY CHAIN

V: FAB LIGHT CHAIN

W: FAB HEAVY CHAIN

X: FAB LIGHT CHAIN

a: PAXILLIN LD2

c: PAXILLIN LD2

e: PAXILLIN LD2

g: PAXILLIN LD2

h: PAXILLIN LD2

j: PAXILLIN LD2

m: PAXILLIN LD2

o: PAXILLIN LD2

q: PAXILLIN LD2

s: PAXILLIN LD2

u: PAXILLIN LD2

w: PAXILLIN LD2

hetero molecules

Summary:

• 598 kDa, 36 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	598,042	51
Polymers	597,112	36
Non-polymers	930	15
Water	6,792	377

1

A: FAB HEAVY CHAIN

B: FAB LIGHT CHAIN

a: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,821	4
Polymers	49,759	3
Non-polymers	62	1
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5210 Å2
ΔGint	-39 kcal/mol
Surface area	19900 Å2
Method	PISA

2

C: FAB HEAVY CHAIN

D: FAB LIGHT CHAIN

c: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,821	4
Polymers	49,759	3
Non-polymers	62	1
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5400 Å2
ΔGint	-40 kcal/mol
Surface area	20120 Å2
Method	PISA

3

E: FAB HEAVY CHAIN

F: FAB LIGHT CHAIN

e: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,821	4
Polymers	49,759	3
Non-polymers	62	1
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5120 Å2
ΔGint	-36 kcal/mol
Surface area	19550 Å2
Method	PISA

4

G: FAB HEAVY CHAIN

I: FAB LIGHT CHAIN

g: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,821	4
Polymers	49,759	3
Non-polymers	62	1
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5320 Å2
ΔGint	-41 kcal/mol
Surface area	19930 Å2
Method	PISA

5

H: FAB HEAVY CHAIN

L: FAB LIGHT CHAIN

h: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,821	4
Polymers	49,759	3
Non-polymers	62	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	5390 Å2
ΔGint	-38 kcal/mol
Surface area	19610 Å2
Method	PISA

6

J: FAB HEAVY CHAIN

K: FAB LIGHT CHAIN

j: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,821	4
Polymers	49,759	3
Non-polymers	62	1
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5430 Å2
ΔGint	-41 kcal/mol
Surface area	20700 Å2
Method	PISA

7

M: FAB HEAVY CHAIN

N: FAB LIGHT CHAIN

m: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,883	5
Polymers	49,759	3
Non-polymers	124	2
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5340 Å2
ΔGint	-39 kcal/mol
Surface area	20170 Å2
Method	PISA

8

O: FAB HEAVY CHAIN

P: FAB LIGHT CHAIN

o: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,821	4
Polymers	49,759	3
Non-polymers	62	1
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5430 Å2
ΔGint	-40 kcal/mol
Surface area	19970 Å2
Method	PISA

9

Q: FAB HEAVY CHAIN

R: FAB LIGHT CHAIN

q: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,883	5
Polymers	49,759	3
Non-polymers	124	2
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5410 Å2
ΔGint	-39 kcal/mol
Surface area	20480 Å2
Method	PISA

10

S: FAB HEAVY CHAIN

T: FAB LIGHT CHAIN

s: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,821	4
Polymers	49,759	3
Non-polymers	62	1
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5210 Å2
ΔGint	-37 kcal/mol
Surface area	19840 Å2
Method	PISA

11

U: FAB HEAVY CHAIN

V: FAB LIGHT CHAIN

u: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,821	4
Polymers	49,759	3
Non-polymers	62	1
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5270 Å2
ΔGint	-39 kcal/mol
Surface area	19990 Å2
Method	PISA

12

W: FAB HEAVY CHAIN

X: FAB LIGHT CHAIN

w: PAXILLIN LD2

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,883	5
Polymers	49,759	3
Non-polymers	124	2
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	5460 Å2
ΔGint	-39 kcal/mol
Surface area	19680 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	108.189, 111.004, 143.865
Angle α, β, γ (deg.)	94.65, 95.28, 114.53
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	C
1	2	A
2	2	E
1	3	A
2	3	G
1	4	A
2	4	H
1	5	A
2	5	J
1	6	A
2	6	M
1	7	A
2	7	O
1	8	A
2	8	Q
1	9	A
2	9	S
1	10	A
2	10	U
1	11	A
2	11	W
1	12	B
2	12	D
1	13	B
2	13	F
1	14	B
2	14	I
1	15	B
2	15	K
1	16	B
2	16	L
1	17	B
2	17	N
1	18	B
2	18	P
1	19	B
2	19	R
1	20	B
2	20	T
1	21	B
2	21	V
1	22	B
2	22	X
1	23	C
2	23	E
1	24	C
2	24	G
1	25	C
2	25	H
1	26	C
2	26	J
1	27	C
2	27	M
1	28	C
2	28	O
1	29	C
2	29	Q
1	30	C
2	30	S
1	31	C
2	31	U
1	32	C
2	32	W
1	33	D
2	33	F
1	34	D
2	34	I
1	35	D
2	35	K
1	36	D
2	36	L
1	37	D
2	37	N
1	38	D
2	38	P
1	39	D
2	39	R
1	40	D
2	40	T
1	41	D
2	41	V
1	42	D
2	42	X
1	43	E
2	43	G
1	44	E
2	44	H
1	45	E
2	45	J
1	46	E
2	46	M
1	47	E
2	47	O
1	48	E
2	48	Q
1	49	E
2	49	S
1	50	E
2	50	U
1	51	E
2	51	W
1	52	F
2	52	I
1	53	F
2	53	K
1	54	F
2	54	L
1	55	F
2	55	N
1	56	F
2	56	P
1	57	F
2	57	R
1	58	F
2	58	T
1	59	F
2	59	V
1	60	F
2	60	X
1	61	G
2	61	H
1	62	G
2	62	J
1	63	G
2	63	M
1	64	G
2	64	O
1	65	G
2	65	Q
1	66	G
2	66	S
1	67	G
2	67	U
1	68	G
2	68	W
1	69	H
2	69	J
1	70	H
2	70	M
1	71	H
2	71	O
1	72	H
2	72	Q
1	73	H
2	73	S
1	74	H
2	74	U
1	75	H
2	75	W
1	76	I
2	76	K
1	77	I
2	77	L
1	78	I
2	78	N
1	79	I
2	79	P
1	80	I
2	80	R
1	81	I
2	81	T
1	82	I
2	82	V
1	83	I
2	83	X
1	84	J
2	84	M
1	85	J
2	85	O
1	86	J
2	86	Q
1	87	J
2	87	S
1	88	J
2	88	U
1	89	J
2	89	W
1	90	K
2	90	L
1	91	K
2	91	N
1	92	K
2	92	P
1	93	K
2	93	R
1	94	K
2	94	T
1	95	K
2	95	V
1	96	K
2	96	X
1	97	L
2	97	N
1	98	L
2	98	P
1	99	L
2	99	R
1	100	L
2	100	T
1	101	L
2	101	V
1	102	L
2	102	X
1	103	M
2	103	O
1	104	M
2	104	Q
1	105	M
2	105	S
1	106	M
2	106	U
1	107	M
2	107	W
1	108	N
2	108	P
1	109	N
2	109	R
1	110	N
2	110	T
1	111	N
2	111	V
1	112	N
2	112	X
1	113	O
2	113	Q
1	114	O
2	114	S
1	115	O
2	115	U
1	116	O
2	116	W
1	117	P
2	117	R
1	118	P
2	118	T
1	119	P
2	119	V
1	120	P
2	120	X
1	121	Q
2	121	S
1	122	Q
2	122	U
1	123	Q
2	123	W
1	124	R
2	124	T
1	125	R
2	125	V
1	126	R
2	126	X
1	127	S
2	127	U
1	128	S
2	128	W
1	129	T
2	129	V
1	130	T
2	130	X
1	131	U
2	131	W
1	132	V
2	132	X
1	133	a
2	133	c
1	134	a
2	134	e
1	135	a
2	135	g
1	136	a
2	136	h
1	137	a
2	137	j
1	138	a
2	138	m
1	139	a
2	139	o
1	140	a
2	140	q
1	141	a
2	141	s
1	142	a
2	142	u
1	143	a
2	143	w
1	144	c
2	144	e
1	145	c
2	145	g
1	146	c
2	146	h
1	147	c
2	147	j
1	148	c
2	148	m
1	149	c
2	149	o
1	150	c
2	150	q
1	151	c
2	151	s
1	152	c
2	152	u
1	153	c
2	153	w
1	154	e
2	154	g
1	155	e
2	155	h
1	156	e
2	156	j
1	157	e
2	157	m
1	158	e
2	158	o
1	159	e
2	159	q
1	160	e
2	160	s
1	161	e
2	161	u
1	162	e
2	162	w
1	163	g
2	163	h
1	164	g
2	164	j
1	165	g
2	165	m
1	166	g
2	166	o
1	167	g
2	167	q
1	168	g
2	168	s
1	169	g
2	169	u
1	170	g
2	170	w
1	171	h
2	171	j
1	172	h
2	172	m
1	173	h
2	173	o
1	174	h
2	174	q
1	175	h
2	175	s
1	176	h
2	176	u
1	177	h
2	177	w
1	178	j
2	178	m
1	179	j
2	179	o
1	180	j
2	180	q
1	181	j
2	181	s
1	182	j
2	182	u
1	183	j
2	183	w
1	184	m
2	184	o
1	185	m
2	185	q
1	186	m
2	186	s
1	187	m
2	187	u
1	188	m
2	188	w
1	189	o
2	189	q
1	190	o
2	190	s
1	191	o
2	191	u
1	192	o
2	192	w
1	193	q
2	193	s
1	194	q
2	194	u
1	195	q
2	195	w
1	196	s
2	196	u
1	197	s
2	197	w
1	198	u
2	198	w

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	0	1	0	A	1 - 216
2	0	1	0	C	1 - 216
1	0	2	0	A	0 - 214
2	0	2	0	E	0 - 214
1	0	3	0	A	0 - 216
2	0	3	0	G	0 - 216
1	0	4	0	A	0 - 214
2	0	4	0	H	0 - 214
1	0	5	0	A	0 - 216
2	0	5	0	J	0 - 216
1	0	6	0	A	0 - 216
2	0	6	0	M	0 - 216
1	0	7	0	A	0 - 216
2	0	7	0	O	0 - 216
1	0	8	0	A	0 - 216
2	0	8	0	Q	0 - 216
1	0	9	0	A	0 - 215
2	0	9	0	S	0 - 215
1	0	10	0	A	0 - 216
2	0	10	0	U	0 - 216
1	0	11	0	A	0 - 216
2	0	11	0	W	0 - 216
1	0	12	0	B	5 - 214
2	0	12	0	D	5 - 214
1	0	13	0	B	5 - 210
2	0	13	0	F	5 - 210
1	0	14	0	B	5 - 213
2	0	14	0	I	5 - 213
1	0	15	0	B	5 - 214
2	0	15	0	K	5 - 214
1	0	16	0	B	5 - 212
2	0	16	0	L	5 - 212
1	0	17	0	B	5 - 214
2	0	17	0	N	5 - 214
1	0	18	0	B	5 - 214
2	0	18	0	P	5 - 214
1	0	19	0	B	5 - 213
2	0	19	0	R	5 - 213
1	0	20	0	B	5 - 214
2	0	20	0	T	5 - 214
1	0	21	0	B	5 - 214
2	0	21	0	V	5 - 214
1	0	22	0	B	5 - 214
2	0	22	0	X	5 - 214
1	0	23	0	C	1 - 214
2	0	23	0	E	1 - 214
1	0	24	0	C	1 - 215
2	0	24	0	G	1 - 215
1	0	25	0	C	1 - 213
2	0	25	0	H	1 - 213
1	0	26	0	C	1 - 217
2	0	26	0	J	1 - 217
1	0	27	0	C	1 - 216
2	0	27	0	M	1 - 216
1	0	28	0	C	1 - 217
2	0	28	0	O	1 - 217
1	0	29	0	C	1 - 217
2	0	29	0	Q	1 - 217
1	0	30	0	C	1 - 215
2	0	30	0	S	1 - 215
1	0	31	0	C	1 - 216
2	0	31	0	U	1 - 216
1	0	32	0	C	1 - 215
2	0	32	0	W	1 - 215
1	0	33	0	D	5 - 210
2	0	33	0	F	5 - 210
1	0	34	0	D	5 - 213
2	0	34	0	I	5 - 213
1	0	35	0	D	5 - 214
2	0	35	0	K	5 - 214
1	0	36	0	D	5 - 212
2	0	36	0	L	5 - 212
1	0	37	0	D	5 - 214
2	0	37	0	N	5 - 214
1	0	38	0	D	5 - 214
2	0	38	0	P	5 - 214
1	0	39	0	D	5 - 213
2	0	39	0	R	5 - 213
1	0	40	0	D	5 - 214
2	0	40	0	T	5 - 214
1	0	41	0	D	5 - 214
2	0	41	0	V	5 - 214
1	0	42	0	D	5 - 214
2	0	42	0	X	5 - 214
1	0	43	0	E	0 - 214
2	0	43	0	G	0 - 214
1	0	44	0	E	0 - 214
2	0	44	0	H	0 - 214
1	0	45	0	E	0 - 214
2	0	45	0	J	0 - 214
1	0	46	0	E	0 - 214
2	0	46	0	M	0 - 214
1	0	47	0	E	0 - 214
2	0	47	0	O	0 - 214
1	0	48	0	E	0 - 213
2	0	48	0	Q	0 - 213
1	0	49	0	E	0 - 214
2	0	49	0	S	0 - 214
1	0	50	0	E	0 - 214
2	0	50	0	U	0 - 214
1	0	51	0	E	0 - 214
2	0	51	0	W	0 - 214
1	0	52	0	F	5 - 210
2	0	52	0	I	5 - 210
1	0	53	0	F	5 - 210
2	0	53	0	K	5 - 210
1	0	54	0	F	5 - 210
2	0	54	0	L	5 - 210
1	0	55	0	F	5 - 210
2	0	55	0	N	5 - 210
1	0	56	0	F	5 - 210
2	0	56	0	P	5 - 210
1	0	57	0	F	5 - 210
2	0	57	0	R	5 - 210
1	0	58	0	F	5 - 210
2	0	58	0	T	5 - 210
1	0	59	0	F	5 - 210
2	0	59	0	V	5 - 210
1	0	60	0	F	5 - 210
2	0	60	0	X	5 - 210
1	0	61	0	G	0 - 214
2	0	61	0	H	0 - 214
1	0	62	0	G	0 - 216
2	0	62	0	J	0 - 216
1	0	63	0	G	0 - 216
2	0	63	0	M	0 - 216
1	0	64	0	G	0 - 216
2	0	64	0	O	0 - 216
1	0	65	0	G	0 - 216
2	0	65	0	Q	0 - 216
1	0	66	0	G	0 - 215
2	0	66	0	S	0 - 215
1	0	67	0	G	0 - 216
2	0	67	0	U	0 - 216
1	0	68	0	G	0 - 216
2	0	68	0	W	0 - 216
1	0	69	0	H	0 - 213
2	0	69	0	J	0 - 213
1	0	70	0	H	0 - 213
2	0	70	0	M	0 - 213
1	0	71	0	H	0 - 213
2	0	71	0	O	0 - 213
1	0	72	0	H	0 - 214
2	0	72	0	Q	0 - 214
1	0	73	0	H	0 - 214
2	0	73	0	S	0 - 214
1	0	74	0	H	0 - 214
2	0	74	0	U	0 - 214
1	0	75	0	H	0 - 214
2	0	75	0	W	0 - 214
1	0	76	0	I	5 - 213
2	0	76	0	K	5 - 213
1	0	77	0	I	5 - 212
2	0	77	0	L	5 - 212
1	0	78	0	I	5 - 213
2	0	78	0	N	5 - 213
1	0	79	0	I	5 - 213
2	0	79	0	P	5 - 213
1	0	80	0	I	4 - 214
2	0	80	0	R	4 - 214
1	0	81	0	I	5 - 213
2	0	81	0	T	5 - 213
1	0	82	0	I	5 - 213
2	0	82	0	V	5 - 213
1	0	83	0	I	5 - 213
2	0	83	0	X	5 - 213
1	0	84	0	J	0 - 217
2	0	84	0	M	0 - 217
1	0	85	0	J	0 - 216
2	0	85	0	O	0 - 216
1	0	86	0	J	0 - 217
2	0	86	0	Q	0 - 217
1	0	87	0	J	-1 - 215
2	0	87	0	S	-1 - 215
1	0	88	0	J	0 - 216
2	0	88	0	U	0 - 216
1	0	89	0	J	0 - 216
2	0	89	0	W	0 - 216
1	0	90	0	K	5 - 212
2	0	90	0	L	5 - 212
1	0	91	0	K	5 - 214
2	0	91	0	N	5 - 214
1	0	92	0	K	5 - 214
2	0	92	0	P	5 - 214
1	0	93	0	K	5 - 213
2	0	93	0	R	5 - 213
1	0	94	0	K	5 - 214
2	0	94	0	T	5 - 214
1	0	95	0	K	5 - 214
2	0	95	0	V	5 - 214
1	0	96	0	K	5 - 214
2	0	96	0	X	5 - 214
1	0	97	0	L	5 - 212
2	0	97	0	N	5 - 212
1	0	98	0	L	5 - 212
2	0	98	0	P	5 - 212
1	0	99	0	L	5 - 212
2	0	99	0	R	5 - 212
1	0	100	0	L	5 - 212
2	0	100	0	T	5 - 212
1	0	101	0	L	5 - 212
2	0	101	0	V	5 - 212
1	0	102	0	L	5 - 212
2	0	102	0	X	5 - 212
1	0	103	0	M	0 - 217
2	0	103	0	O	0 - 217
1	0	104	0	M	0 - 217
2	0	104	0	Q	0 - 217
1	0	105	0	M	0 - 215
2	0	105	0	S	0 - 215
1	0	106	0	M	0 - 216
2	0	106	0	U	0 - 216
1	0	107	0	M	0 - 216
2	0	107	0	W	0 - 216
1	0	108	0	N	5 - 214
2	0	108	0	P	5 - 214
1	0	109	0	N	5 - 213
2	0	109	0	R	5 - 213
1	0	110	0	N	5 - 214
2	0	110	0	T	5 - 214
1	0	111	0	N	5 - 214
2	0	111	0	V	5 - 214
1	0	112	0	N	5 - 214
2	0	112	0	X	5 - 214
1	0	113	0	O	0 - 217
2	0	113	0	Q	0 - 217
1	0	114	0	O	0 - 215
2	0	114	0	S	0 - 215
1	0	115	0	O	0 - 216
2	0	115	0	U	0 - 216
1	0	116	0	O	0 - 216
2	0	116	0	W	0 - 216
1	0	117	0	P	5 - 213
2	0	117	0	R	5 - 213
1	0	118	0	P	5 - 214
2	0	118	0	T	5 - 214
1	0	119	0	P	5 - 214
2	0	119	0	V	5 - 214
1	0	120	0	P	5 - 214
2	0	120	0	X	5 - 214
1	0	121	0	Q	0 - 214
2	0	121	0	S	0 - 214
1	0	122	0	Q	0 - 216
2	0	122	0	U	0 - 216
1	0	123	0	Q	0 - 216
2	0	123	0	W	0 - 216
1	0	124	0	R	5 - 213
2	0	124	0	T	5 - 213
1	0	125	0	R	5 - 213
2	0	125	0	V	5 - 213
1	0	126	0	R	5 - 213
2	0	126	0	X	5 - 213
1	0	127	0	S	0 - 215
2	0	127	0	U	0 - 215
1	0	128	0	S	0 - 215
2	0	128	0	W	0 - 215
1	0	129	0	T	5 - 214
2	0	129	0	V	5 - 214
1	0	130	0	T	5 - 214
2	0	130	0	X	5 - 214
1	0	131	0	U	0 - 216
2	0	131	0	W	0 - 216
1	0	132	0	V	5 - 214
2	0	132	0	X	5 - 214
1	0	133	0	a	1 - 11
2	0	133	0	c	1 - 11
1	0	134	0	a	1 - 11
2	0	134	0	e	1 - 11
1	0	135	0	a	1 - 11
2	0	135	0	g	1 - 11
1	0	136	0	a	1 - 11
2	0	136	0	h	1 - 11
1	0	137	0	a	1 - 11
2	0	137	0	j	1 - 11
1	0	138	0	a	1 - 11
2	0	138	0	m	1 - 11
1	0	139	0	a	1 - 12
2	0	139	0	o	1 - 12
1	0	140	0	a	1 - 11
2	0	140	0	q	1 - 11
1	0	141	0	a	1 - 12
2	0	141	0	s	1 - 12
1	0	142	0	a	1 - 11
2	0	142	0	u	1 - 11
1	0	143	0	a	1 - 12
2	0	143	0	w	1 - 12
1	0	144	0	c	1 - 12
2	0	144	0	e	1 - 12
1	0	145	0	c	1 - 12
2	0	145	0	g	1 - 12
1	0	146	0	c	1 - 12
2	0	146	0	h	1 - 12
1	0	147	0	c	1 - 15
2	0	147	0	j	1 - 15
1	0	148	0	c	1 - 12
2	0	148	0	m	1 - 12
1	0	149	0	c	1 - 11
2	0	149	0	o	1 - 11
1	0	150	0	c	1 - 15
2	0	150	0	q	1 - 15
1	0	151	0	c	1 - 11
2	0	151	0	s	1 - 11
1	0	152	0	c	1 - 12
2	0	152	0	u	1 - 12
1	0	153	0	c	1 - 11
2	0	153	0	w	1 - 11
1	0	154	0	e	1 - 13
2	0	154	0	g	1 - 13
1	0	155	0	e	1 - 13
2	0	155	0	h	1 - 13
1	0	156	0	e	1 - 12
2	0	156	0	j	1 - 12
1	0	157	0	e	1 - 13
2	0	157	0	m	1 - 13
1	0	158	0	e	1 - 11
2	0	158	0	o	1 - 11
1	0	159	0	e	1 - 12
2	0	159	0	q	1 - 12
1	0	160	0	e	1 - 11
2	0	160	0	s	1 - 11
1	0	161	0	e	1 - 13
2	0	161	0	u	1 - 13
1	0	162	0	e	1 - 11
2	0	162	0	w	1 - 11
1	0	163	0	g	1 - 13
2	0	163	0	h	1 - 13
1	0	164	0	g	1 - 12
2	0	164	0	j	1 - 12
1	0	165	0	g	1 - 13
2	0	165	0	m	1 - 13
1	0	166	0	g	1 - 11
2	0	166	0	o	1 - 11
1	0	167	0	g	1 - 12
2	0	167	0	q	1 - 12
1	0	168	0	g	1 - 11
2	0	168	0	s	1 - 11
1	0	169	0	g	1 - 13
2	0	169	0	u	1 - 13
1	0	170	0	g	1 - 11
2	0	170	0	w	1 - 11
1	0	171	0	h	1 - 12
2	0	171	0	j	1 - 12
1	0	172	0	h	1 - 13
2	0	172	0	m	1 - 13
1	0	173	0	h	1 - 11
2	0	173	0	o	1 - 11
1	0	174	0	h	1 - 12
2	0	174	0	q	1 - 12
1	0	175	0	h	1 - 11
2	0	175	0	s	1 - 11
1	0	176	0	h	1 - 13
2	0	176	0	u	1 - 13
1	0	177	0	h	1 - 11
2	0	177	0	w	1 - 11
1	0	178	0	j	1 - 12
2	0	178	0	m	1 - 12
1	0	179	0	j	1 - 11
2	0	179	0	o	1 - 11
1	0	180	0	j	1 - 19
2	0	180	0	q	1 - 19
1	0	181	0	j	1 - 11
2	0	181	0	s	1 - 11
1	0	182	0	j	1 - 12
2	0	182	0	u	1 - 12
1	0	183	0	j	1 - 11
2	0	183	0	w	1 - 11
1	0	184	0	m	1 - 11
2	0	184	0	o	1 - 11
1	0	185	0	m	1 - 12
2	0	185	0	q	1 - 12
1	0	186	0	m	1 - 11
2	0	186	0	s	1 - 11
1	0	187	0	m	1 - 13
2	0	187	0	u	1 - 13
1	0	188	0	m	1 - 11
2	0	188	0	w	1 - 11
1	0	189	0	o	1 - 11
2	0	189	0	q	1 - 11
1	0	190	0	o	1 - 12
2	0	190	0	s	1 - 12
1	0	191	0	o	1 - 11
2	0	191	0	u	1 - 11
1	0	192	0	o	1 - 12
2	0	192	0	w	1 - 12
1	0	193	0	q	1 - 11
2	0	193	0	s	1 - 11
1	0	194	0	q	1 - 12
2	0	194	0	u	1 - 12
1	0	195	0	q	1 - 11
2	0	195	0	w	1 - 11
1	0	196	0	s	1 - 11
2	0	196	0	u	1 - 11
1	0	197	0	s	1 - 12
2	0	197	0	w	1 - 12
1	0	198	0	u	1 - 11
2	0	198	0	w	1 - 11

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
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198

Components

Protein/peptide , 1 types, 12 molecules a c e g h j m o q s u w

#3: Protein/peptide

a c e g h j m o q s u w
PAXILLIN LD2

Details:

Mass: 2190.456 Da / Num. of mol.: 12 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: P49023*PLUS

Antibody , 2 types, 24 molecules A C E G H J M O Q S U W B D F I K L N P R T V X

#1: Antibody

A C E G H J M O Q S U W
FAB HEAVY CHAIN / Fragment antigen-binding

Details:

Mass: 24310.086 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: IGHG1 / Details (production host): phoA promoter / Production host: Escherichia coli (E. coli)

#2: Antibody

B D F I K L N P R T V X
FAB LIGHT CHAIN / Fragment antigen-binding

Details:

Mass: 23258.783 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: IGKC / Details (production host): phoA promoter / Production host: Escherichia coli (E. coli)

Non-polymers , 3 types, 392 molecules

#4: Chemical

B-301 D-301 F-301 I-301 K-301 L-301 N-302 P-301 R-301 T-301 V-301 X-301
ChemComp-NO3 / NITRATE ION / Nitrate

Details:

Mass: 62.005 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: NO₃

#5: Chemical

N-301 Q-301 W-301 ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol

Details:

Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₆O₂

#6: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 377 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.6 ų/Da / Density % sol: 52.66 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 20% PEG 3350, 0.2 M sodium nitrate

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9792 Å
• Detector: Type: PSI PILATUS 6M / Detector: PIXEL / Date: Mar 10, 2012
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9792 Å / Relative weight: 1
• Reflection: Resolution: 2.5→142 Å / Num. obs: 207767 / % possible obs: 94.3 % / Redundancy: 2.3 % / B_iso Wilson estimate: 56.9 Ų / R_sym value: 0.091 / Net I/σ(I): 7.4
• Reflection shell: Resolution: 2.5→2.64 Å / Redundancy: 2.3 % / R_merge(I) obs: 0.721 / Mean I/σ(I) obs: 1.1 / R_sym value: 0.721 / % possible all: 94.2

Processing

Software

Name	Version	Classification
REFMAC	5.6.0117	refinement
XDS	3.3.20	data reduction
PDB_EXTRACT	3.15	data extraction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 3PGF

3pgf

Resolution: 2.5→142 Å / Cor.coef. F_o:F_c: 0.932 / Cor.coef. F_o:F_c free: 0.92 / SU B: 23.568 / SU ML: 0.235 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.763 / ESU R Free: 0.296 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.245	9883	5 %	RANDOM
Rwork	0.228	-	-	-
obs	0.228	185949	94.3 %	-

• 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: 50.83 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.91 Å2	1.11 Å2	-1.08 Å2
2-	-	0.5 Å2	0.45 Å2
3-	-	-	-0.61 Å2

Refinement step

Cycle: LAST / Resolution: 2.5→142 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	39989	0	60	377	40426

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.02	40968
X-RAY DIFFRACTION	r_bond_other_d	0.004	0.02	27147
X-RAY DIFFRACTION	r_angle_refined_deg	1.073	1.957	55725
X-RAY DIFFRACTION	r_angle_other_deg	1.154	3.003	66378
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.631	5	5257
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.288	24.156	1540
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.114	15	6475
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.332	15	155
X-RAY DIFFRACTION	r_chiral_restr	0.063	0.2	6339
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.021	45640
X-RAY DIFFRACTION	r_gen_planes_other	0.003	0.02	8159
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	7071	0.06
1	2	C	7071	0.06
2	1	A	6970	0.04
2	2	E	6970	0.04
3	1	A	7118	0.05
3	2	G	7118	0.05
4	1	A	7036	0.05
4	2	H	7036	0.05
5	1	A	7079	0.05
5	2	J	7079	0.05
6	1	A	7040	0.05
6	2	M	7040	0.05
7	1	A	7057	0.05
7	2	O	7057	0.05
8	1	A	7038	0.04
8	2	Q	7038	0.04
9	1	A	7052	0.05
9	2	S	7052	0.05
10	1	A	7085	0.05
10	2	U	7085	0.05
11	1	A	7075	0.06
11	2	W	7075	0.06
12	1	B	7325	0.07
12	2	D	7325	0.07
13	1	B	7154	0.06
13	2	F	7154	0.06
14	1	B	7292	0.07
14	2	I	7292	0.07
15	1	B	7327	0.06
15	2	K	7327	0.06
16	1	B	7194	0.07
16	2	L	7194	0.07
17	1	B	7316	0.07
17	2	N	7316	0.07
18	1	B	7339	0.07
18	2	P	7339	0.07
19	1	B	7361	0.07
19	2	R	7361	0.07
20	1	B	7269	0.07
20	2	T	7269	0.07
21	1	B	7322	0.08
21	2	V	7322	0.08
22	1	B	7329	0.07
22	2	X	7329	0.07
23	1	C	6944	0.05
23	2	E	6944	0.05
24	1	C	7085	0.06
24	2	G	7085	0.06
25	1	C	7020	0.06
25	2	H	7020	0.06
26	1	C	7110	0.06
26	2	J	7110	0.06
27	1	C	7044	0.07
27	2	M	7044	0.07
28	1	C	7137	0.06
28	2	O	7137	0.06
29	1	C	7042	0.05
29	2	Q	7042	0.05
30	1	C	7038	0.06
30	2	S	7038	0.06
31	1	C	7061	0.06
31	2	U	7061	0.06
32	1	C	7037	0.06
32	2	W	7037	0.06
33	1	D	7172	0.06
33	2	F	7172	0.06
34	1	D	7334	0.07
34	2	I	7334	0.07
35	1	D	7347	0.07
35	2	K	7347	0.07
36	1	D	7271	0.07
36	2	L	7271	0.07
37	1	D	7405	0.08
37	2	N	7405	0.08
38	1	D	7350	0.08
38	2	P	7350	0.08
39	1	D	7282	0.08
39	2	R	7282	0.08
40	1	D	7280	0.08
40	2	T	7280	0.08
41	1	D	7303	0.08
41	2	V	7303	0.08
42	1	D	7351	0.07
42	2	X	7351	0.07
43	1	E	6976	0.04
43	2	G	6976	0.04
44	1	E	6941	0.05
44	2	H	6941	0.05
45	1	E	6966	0.04
45	2	J	6966	0.04
46	1	E	6908	0.05
46	2	M	6908	0.05
47	1	E	6936	0.05
47	2	O	6936	0.05
48	1	E	6922	0.03
48	2	Q	6922	0.03
49	1	E	6959	0.04
49	2	S	6959	0.04
50	1	E	6961	0.04
50	2	U	6961	0.04
51	1	E	6923	0.05
51	2	W	6923	0.05
52	1	F	7105	0.06
52	2	I	7105	0.06
53	1	F	7114	0.05
53	2	K	7114	0.05
54	1	F	7102	0.06
54	2	L	7102	0.06
55	1	F	7141	0.06
55	2	N	7141	0.06
56	1	F	7120	0.06
56	2	P	7120	0.06
57	1	F	7106	0.07
57	2	R	7106	0.07
58	1	F	7108	0.06
58	2	T	7108	0.06
59	1	F	7121	0.07
59	2	V	7121	0.07
60	1	F	7157	0.05
60	2	X	7157	0.05
61	1	G	7057	0.06
61	2	H	7057	0.06
62	1	G	7088	0.06
62	2	J	7088	0.06
63	1	G	7051	0.06
63	2	M	7051	0.06
64	1	G	7070	0.06
64	2	O	7070	0.06
65	1	G	7041	0.05
65	2	Q	7041	0.05
66	1	G	7051	0.06
66	2	S	7051	0.06
67	1	G	7115	0.05
67	2	U	7115	0.05
68	1	G	7103	0.05
68	2	W	7103	0.05
69	1	H	7035	0.06
69	2	J	7035	0.06
70	1	H	7011	0.08
70	2	M	7011	0.08
71	1	H	7109	0.07
71	2	O	7109	0.07
72	1	H	7002	0.05
72	2	Q	7002	0.05
73	1	H	7016	0.06
73	2	S	7016	0.06
74	1	H	7042	0.05
74	2	U	7042	0.05
75	1	H	7021	0.06
75	2	W	7021	0.06
76	1	I	7384	0.06
76	2	K	7384	0.06
77	1	I	7217	0.06
77	2	L	7217	0.06
78	1	I	7327	0.07
78	2	N	7327	0.07
79	1	I	7394	0.07
79	2	P	7394	0.07
80	1	I	7325	0.07
80	2	R	7325	0.07
81	1	I	7343	0.06
81	2	T	7343	0.06
82	1	I	7403	0.06
82	2	V	7403	0.06
83	1	I	7392	0.06
83	2	X	7392	0.06
84	1	J	7099	0.06
84	2	M	7099	0.06
85	1	J	7117	0.06
85	2	O	7117	0.06
86	1	J	7041	0.05
86	2	Q	7041	0.05
87	1	J	7062	0.05
87	2	S	7062	0.05
88	1	J	7064	0.05
88	2	U	7064	0.05
89	1	J	7052	0.05
89	2	W	7052	0.05
90	1	K	7247	0.05
90	2	L	7247	0.05
91	1	K	7352	0.06
91	2	N	7352	0.06
92	1	K	7366	0.07
92	2	P	7366	0.07
93	1	K	7318	0.07
93	2	R	7318	0.07
94	1	K	7358	0.06
94	2	T	7358	0.06
95	1	K	7349	0.07
95	2	V	7349	0.07
96	1	K	7405	0.06
96	2	X	7405	0.06
97	1	L	7313	0.06
97	2	N	7313	0.06
98	1	L	7215	0.06
98	2	P	7215	0.06
99	1	L	7195	0.07
99	2	R	7195	0.07
100	1	L	7166	0.07
100	2	T	7166	0.07
101	1	L	7184	0.07
101	2	V	7184	0.07
102	1	L	7227	0.06
102	2	X	7227	0.06
103	1	M	7089	0.08
103	2	O	7089	0.08
104	1	M	7013	0.05
104	2	Q	7013	0.05
105	1	M	6993	0.06
105	2	S	6993	0.06
106	1	M	7017	0.06
106	2	U	7017	0.06
107	1	M	7077	0.06
107	2	W	7077	0.06
108	1	N	7356	0.06
108	2	P	7356	0.06
109	1	N	7284	0.07
109	2	R	7284	0.07
110	1	N	7278	0.07
110	2	T	7278	0.07
111	1	N	7305	0.07
111	2	V	7305	0.07
112	1	N	7341	0.07
112	2	X	7341	0.07
113	1	O	7046	0.04
113	2	Q	7046	0.04
114	1	O	7021	0.05
114	2	S	7021	0.05
115	1	O	7056	0.06
115	2	U	7056	0.06
116	1	O	7028	0.06
116	2	W	7028	0.06
117	1	P	7274	0.08
117	2	R	7274	0.08
118	1	P	7294	0.08
118	2	T	7294	0.08
119	1	P	7317	0.08
119	2	V	7317	0.08
120	1	P	7404	0.06
120	2	X	7404	0.06
121	1	Q	7009	0.03
121	2	S	7009	0.03
122	1	Q	7041	0.04
122	2	U	7041	0.04
123	1	Q	6998	0.05
123	2	W	6998	0.05
124	1	R	7247	0.07
124	2	T	7247	0.07
125	1	R	7320	0.07
125	2	V	7320	0.07
126	1	R	7290	0.07
126	2	X	7290	0.07
127	1	S	7049	0.05
127	2	U	7049	0.05
128	1	S	7008	0.06
128	2	W	7008	0.06
129	1	T	7304	0.07
129	2	V	7304	0.07
130	1	T	7328	0.07
130	2	X	7328	0.07
131	1	U	7052	0.05
131	2	W	7052	0.05
132	1	V	7366	0.07
132	2	X	7366	0.07
133	1	a	333	0.12
133	2	c	333	0.12
134	1	a	333	0.12
134	2	e	333	0.12
135	1	a	334	0.11
135	2	g	334	0.11
136	1	a	338	0.11
136	2	h	338	0.11
137	1	a	334	0.11
137	2	j	334	0.11
138	1	a	328	0.15
138	2	m	328	0.15
139	1	a	355	0.15
139	2	o	355	0.15
140	1	a	340	0.1
140	2	q	340	0.1
141	1	a	351	0.17
141	2	s	351	0.17
142	1	a	337	0.11
142	2	u	337	0.11
143	1	a	357	0.13
143	2	w	357	0.13
144	1	c	387	0
144	2	e	387	0
145	1	c	382	0.05
145	2	g	382	0.05
146	1	c	379	0.05
146	2	h	379	0.05
147	1	c	432	0.1
147	2	j	432	0.1
148	1	c	382	0.08
148	2	m	382	0.08
149	1	c	336	0.13
149	2	o	336	0.13
150	1	c	439	0.08
150	2	q	439	0.08
151	1	c	349	0.13
151	2	s	349	0.13
152	1	c	366	0.12
152	2	u	366	0.12
153	1	c	356	0.05
153	2	w	356	0.05
154	1	e	412	0.05
154	2	g	412	0.05
155	1	e	400	0.08
155	2	h	400	0.08
156	1	e	367	0.09
156	2	j	367	0.09
157	1	e	411	0.1
157	2	m	411	0.1
158	1	e	336	0.13
158	2	o	336	0.13
159	1	e	375	0.07
159	2	q	375	0.07
160	1	e	349	0.13
160	2	s	349	0.13
161	1	e	383	0.13
161	2	u	383	0.13
162	1	e	356	0.05
162	2	w	356	0.05
163	1	g	395	0.09
163	2	h	395	0.09
164	1	g	368	0.07
164	2	j	368	0.07
165	1	g	406	0.11
165	2	m	406	0.11
166	1	g	337	0.12
166	2	o	337	0.12
167	1	g	376	0.05
167	2	q	376	0.05
168	1	g	344	0.14
168	2	s	344	0.14
169	1	g	384	0.12
169	2	u	384	0.12
170	1	g	351	0.07
170	2	w	351	0.07
171	1	h	373	0.07
171	2	j	373	0.07
172	1	h	398	0.12
172	2	m	398	0.12
173	1	h	342	0.12
173	2	o	342	0.12
174	1	h	381	0.05
174	2	q	381	0.05
175	1	h	342	0.14
175	2	s	342	0.14
176	1	h	385	0.12
176	2	u	385	0.12
177	1	h	349	0.07
177	2	w	349	0.07
178	1	j	363	0.12
178	2	m	363	0.12
179	1	j	336	0.11
179	2	o	336	0.11
180	1	j	565	0.04
180	2	q	565	0.04
181	1	j	336	0.15
181	2	s	336	0.15
182	1	j	368	0.1
182	2	u	368	0.1
183	1	j	338	0.1
183	2	w	338	0.1
184	1	m	338	0.11
184	2	o	338	0.11
185	1	m	371	0.11
185	2	q	371	0.11
186	1	m	350	0.09
186	2	s	350	0.09
187	1	m	383	0.12
187	2	u	383	0.12
188	1	m	356	0.07
188	2	w	356	0.07
189	1	o	343	0.1
189	2	q	343	0.1
190	1	o	360	0.15
190	2	s	360	0.15
191	1	o	344	0.09
191	2	u	344	0.09
192	1	o	365	0.12
192	2	w	365	0.12
193	1	q	338	0.15
193	2	s	338	0.15
194	1	q	374	0.1
194	2	u	374	0.1
195	1	q	345	0.09
195	2	w	345	0.09
196	1	s	339	0.14
196	2	u	339	0.14
197	1	s	378	0.11
197	2	w	378	0.11
198	1	u	346	0.07
198	2	w	346	0.07

LS refinement shell

Resolution: 2.5→2.57 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.407	736	-
Rwork	0.396	13676	-
obs	-	-	93.08 %

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	0.7357	0.4479	-0.0325	3.4904	-0.6981	0.8406	0.0118	0.1099	0.0973	-0.3832	0.0248	-0.1353	-0.1516	0.0375	-0.0366	0.1443	-0.0325	0.0727	0.1371	-0.0539	0.1887	14.9174	30.3158	-46.975
2	0.9219	-0.5305	-0.2957	2.9539	0.3534	0.4718	-0.0129	0.0019	0.0651	0.0267	0.0258	-0.5037	-0.1864	0.1196	-0.0129	0.1673	-0.0909	0.038	0.174	-0.072	0.4249	25.5758	39.8069	-35.4769
3	3.4799	1.113	0.262	1.4756	0.2048	0.9719	-0.0124	0.038	-0.1503	-0.0038	-0.0652	0.0662	0.0501	-0.0959	0.0776	0.1195	0.0673	0.0107	0.0592	-0.0132	0.0247	70.7802	-13.8625	87.9707
4	2.3384	0.9283	-1.1834	1.4643	-0.772	1.4328	0.0877	0.043	0.0818	-0.0819	-0.1968	0.1777	-0.0772	-0.1646	0.1091	0.1441	0.0908	-0.0123	0.1172	-0.0798	0.1283	57.2561	-2.3119	88.0746
5	2.6533	1.0696	0.3911	1.5516	-0.0524	1.1449	0.0346	0.046	-0.3972	-0.1906	0.0898	0.1694	0.4267	-0.3162	-0.1244	0.4077	-0.1283	-0.1568	0.3758	0.1387	0.2827	0.4767	42.5873	19.2896
6	1.7239	0.6512	-0.3266	0.8042	-0.5559	1.6499	0.081	-0.1415	-0.0715	-0.0981	0.0259	0.2801	0.2214	-0.4466	-0.1069	0.3541	-0.1391	-0.1936	0.5802	0.1414	0.3227	-15.6156	51.8904	19.7379
7	1.1916	0.9172	-0.1556	2.6746	-0.4207	1.0895	-0.0877	0.024	0.0285	0.1567	0.0476	0.0883	0.0227	-0.1495	0.0401	0.1195	0.1039	-0.0043	0.1583	-0.0238	0.0295	34.0481	75.5842	138.5505
8	3.1656	0.4368	0.8349	1.1919	0.2876	1.2666	0.0685	0.0357	-0.01	0.0014	0.0336	-0.0028	-0.0975	0.0347	-0.1021	0.1334	0.0524	0.0296	0.0263	0.0063	0.0125	34.0561	77.8966	60.6197
9	1.1189	0.7947	0.7562	2.1214	1.1533	1.6991	-0.1168	-0.0571	-0.0582	0.1144	0.0305	-0.0719	0.1424	0.0145	0.0863	0.1224	0.0937	0.0245	0.1275	0.0194	0.0739	45.5742	61.5574	138.0357
10	1.3199	1.0274	-0.0411	3.8876	-0.2683	0.9481	-0.0808	-0.0834	-0.1044	0.2556	0.0988	0.4128	0.2057	-0.189	-0.0181	0.1489	0.0405	0.031	0.203	0.0357	0.1235	14.7925	34.9018	68.8305
11	0.6632	0.8028	0.3968	2.7502	1.07	1.325	-0.0935	-0.044	-0.1667	-0.0256	0.1134	0.0064	0.3224	-0.1081	-0.0199	0.2313	0.0329	0.009	0.1802	0.0594	0.1226	28.225	23.3125	68.0557
12	3.261	-0.9337	-0.3109	0.9895	-0.0173	0.6652	0.0237	0.1672	0.0229	-0.0583	0.0715	0.0079	-0.2295	0.0463	-0.0952	0.2333	0.0188	0.0536	0.1092	-0.0184	0.0301	40.6607	89.8328	49.1724
13	1.7196	-1.2409	0.5475	2.7682	-1.0346	0.9628	-0.0031	-0.0547	0.0788	0.0635	-0.1154	-0.0701	-0.1752	0.0375	0.1185	0.047	-0.0201	-0.0105	0.071	-0.0544	0.0677	62.6304	13.0741	116.6771
14	0.6645	0.2159	-0.3707	1.5427	-1.3227	2.2741	0.0633	0.0229	-0.0811	-0.0647	-0.1446	0.1824	0.0216	-0.1051	0.0813	0.0687	0.0227	-0.0033	0.0751	-0.0907	0.1686	51.6662	7.258	103.9865
15	2.4201	-0.5164	0.8727	1.248	-0.45	1.2563	-0.1487	0.1585	0.0348	-0.1417	0.1087	-0.0901	0.1041	0.1721	0.04	0.3362	-0.0553	0.0269	0.1262	0.0195	0.0812	42.1713	30.7384	39.5331
16	1.4947	0.443	1.4407	1.028	0.6423	2.4158	-0.0857	-0.0137	-0.1877	-0.0982	0.1533	0.0542	0.2666	-0.1217	-0.0676	0.3263	-0.035	0.0192	0.1058	0.0458	0.1336	38.1797	19.0053	51.918
17	2.6615	-0.765	1.7171	1.4321	-0.7466	2.1902	-0.0436	0.0902	0.0999	-0.0602	-0.0572	-0.2637	0.0355	0.3844	0.1009	0.0785	0.0123	0.0412	0.1048	-0.0015	0.0818	62.2213	68.4375	110.0717
18	0.8822	0.3204	1.462	0.6403	0.4391	2.7524	-0.0345	-0.0546	-0.0024	0.0933	0.0029	-0.0684	0.0941	0.0724	0.0316	0.1307	0.0757	0.0225	0.1155	0.0052	0.1128	55.8495	56.7677	122.3171
19	3.6201	0.4379	0.7968	1.5726	0.0706	0.7177	-0.0104	-0.443	-0.0428	0.283	0.0697	-0.3204	0.0238	0.1274	-0.0593	0.2107	0.0489	-0.0738	0.1624	-0.0621	0.2105	10.5465	32.4483	-6.7374
20	3.2676	-1.6013	-0.4789	1.934	0.1209	0.2483	0.0096	0.0111	0.1808	0.0875	0.0931	-0.5367	-0.0812	0.1415	-0.1027	0.2307	-0.0292	-0.1223	0.1854	-0.1109	0.4675	20.9149	43.5746	-17.0226
21	1.5207	-0.2111	0.5506	2.3079	-1.89	3.232	-0.098	-0.0929	0.1436	0.2594	0.3719	0.3541	-0.5215	-0.7225	-0.2738	0.111	0.0961	-0.0007	0.449	0.058	0.1864	-9.8176	69.4725	47.2268
22	0.1277	0.3018	-0.3393	2.6767	-2.7188	3.7358	-0.0417	0.1025	-0.0414	-0.2276	0.4966	0.6003	0.2326	-0.8037	-0.4549	0.1225	-0.1002	-0.1502	0.7181	0.2339	0.4575	-21.5893	61.5073	35.8572
23	0.8146	0.1198	0.1733	2.9567	-0.8961	1.4726	0.0676	-0.0028	-0.0044	-0.0886	0.08	0.1314	-0.0637	-0.1736	-0.1476	0.1141	0.0093	0.0204	0.2181	-0.0135	0.0227	34.3336	74.1168	21.0746
24	1.6839	-1.1226	-0.1674	2.1771	0.3136	0.7612	0.0358	0.0195	0.0993	0.0402	0.0949	-0.0906	-0.236	-0.0034	-0.1307	0.1956	-0.0172	0.0594	0.2326	-0.0077	0.0335	44.252	85.8344	30.6526
25	15.4239	4.8662	-0.835	12.8938	9.2991	8.1265	0.3921	-0.4278	-0.2694	0.488	0.9785	-1.8723	0.4371	0.9262	-1.3706	0.6682	0.0543	-0.0118	0.3941	0.0351	0.6818	26.5426	1.4602	-38.222
26	12.9581	8.659	-10.8757	7.9084	-0.1528	33.3462	-0.1469	-0.0365	0.6878	-0.5706	0.5577	0.3489	-0.9978	1.7963	-0.4109	0.4597	0.1576	0.1069	0.3038	-0.0141	0.6889	94.8749	8.0609	79.9629
27	13.5556	-0.9297	-6.8289	6.2827	0.9976	29.2081	0.6324	0.08	1.0295	-1.3805	0.1809	0.2393	-1.1258	0.585	-0.8133	0.3543	-0.0599	-0.0049	0.4417	0.1595	0.4585	17.3889	67.8085	9.5436
28	5.7154	5.2214	-4.0314	21.6318	14.9246	35.753	-0.0622	-0.8348	0.2102	0.7702	0.5022	-1.5099	-0.1642	1.0469	-0.44	0.4249	0.1582	-0.1632	0.419	-0.1171	0.5905	56.2546	97.2532	147.4589
29	11.7752	-2.6958	-5.5615	7.5601	5.9062	5.7263	0.0217	0.3011	1.7101	0.8778	0.3531	0.2745	0.5709	0.0574	-0.3748	0.6981	0.2079	-0.0284	0.7696	0.1683	0.6605	2.9808	84.5199	54.0481
30	3.1335	-1.9246	-5.5455	9.3604	11.9419	27.5398	0.3195	-0.428	0.3361	0.3961	0.0929	-0.2071	-0.4565	0.089	-0.4125	0.279	0.0625	-0.0493	0.2418	-0.0286	0.3422	31.4935	62.469	78.6284
31	16.345	2.749	-9.1817	0.9055	-4.7897	29.8258	0.2268	-0.4281	-0.1661	-0.0824	0.1272	0.0771	1.2814	-0.8088	-0.354	0.4622	0.0763	0.0473	0.2921	0.0793	0.2999	61.2075	-14.3704	134.4146
32	11.6266	-1.0725	-23.255	0.6849	1.9073	46.614	-0.069	0.8754	-0.0417	-0.5745	0.2301	0.7465	0.4759	-1.9024	-0.161	0.9213	-0.3003	-0.5756	0.735	0.2387	1.0361	13.7153	25.5488	23.3588
33	3.767	-1.1081	-7.2347	2.774	5.3963	32.1142	-0.0176	0.5691	0.1177	-0.2959	0.0112	0.0772	1.1056	-0.4479	0.0064	0.3133	0.0405	-0.0335	0.2929	0.0327	0.2605	37.8817	67.5048	87.0358
34	17.4487	-4.214	-14.6171	20.3106	2.8644	17.7415	0.0583	1.1737	0.9303	0.1075	-0.5359	0.8589	-0.7097	-1.4911	0.4776	0.1674	0.0424	-0.0763	0.357	-0.0582	0.4838	-17.4457	44.2233	-16.6625
35	15.7891	1.7632	-0.7568	12.8089	-2.3157	0.4881	-0.0578	-0.7611	-1.203	0.4113	0.3314	1.2001	0.1642	-0.1685	-0.2736	1.0156	-0.4157	-0.2697	0.6906	0.3367	0.4963	-5.8733	43.1454	66.0683
36	18.4302	-4.361	-10.6449	2.1565	3.7052	20.8733	-0.1532	0.4241	-1.1176	0.8547	0.4908	-0.5447	1.3618	0.2068	-0.3377	0.8256	0.2681	-0.4266	0.4675	-0.3199	0.8259	51.2564	48.0344	29.5863

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	0 - 216
2	X-RAY DIFFRACTION	2	B	5 - 214
3	X-RAY DIFFRACTION	3	C	1 - 217
4	X-RAY DIFFRACTION	4	D	5 - 214
5	X-RAY DIFFRACTION	5	E	0 - 214
6	X-RAY DIFFRACTION	6	F	5 - 211
7	X-RAY DIFFRACTION	7	G	0 - 216
8	X-RAY DIFFRACTION	8	H	0 - 214
9	X-RAY DIFFRACTION	9	I	4 - 214
10	X-RAY DIFFRACTION	10	J	-1 - 217
11	X-RAY DIFFRACTION	11	K	5 - 214
12	X-RAY DIFFRACTION	12	L	5 - 213
13	X-RAY DIFFRACTION	13	M	0 - 217
14	X-RAY DIFFRACTION	14	N	5 - 214
15	X-RAY DIFFRACTION	15	O	0 - 217
16	X-RAY DIFFRACTION	16	P	5 - 214
17	X-RAY DIFFRACTION	17	Q	0 - 217
18	X-RAY DIFFRACTION	18	R	4 - 214
19	X-RAY DIFFRACTION	19	S	-1 - 215
20	X-RAY DIFFRACTION	20	T	5 - 214
21	X-RAY DIFFRACTION	21	U	0 - 216
22	X-RAY DIFFRACTION	22	V	5 - 214
23	X-RAY DIFFRACTION	23	W	0 - 216
24	X-RAY DIFFRACTION	24	X	5 - 214
25	X-RAY DIFFRACTION	25	a	1 - 12
26	X-RAY DIFFRACTION	26	c	1 - 16
27	X-RAY DIFFRACTION	27	e	1 - 13
28	X-RAY DIFFRACTION	28	g	1 - 13
29	X-RAY DIFFRACTION	29	h	1 - 12
30	X-RAY DIFFRACTION	30	j	1 - 19
31	X-RAY DIFFRACTION	31	m	1 - 13
32	X-RAY DIFFRACTION	32	o	1 - 12
33	X-RAY DIFFRACTION	33	q	1 - 19
34	X-RAY DIFFRACTION	34	s	1 - 12
35	X-RAY DIFFRACTION	35	u	1 - 13
36	X-RAY DIFFRACTION	36	w	1 - 12