PDB-7qys: Crystal structure of RimK from Pseudomonas syringae DC3000

Basic information

• Entry: Database: PDB / ID: 7qys
• Title: Crystal structure of RimK from Pseudomonas syringae DC3000
• Components: Probable alpha-L-glutamate ligase
• Keywords: LIGASE / ATP-grasp fold / glutamate ligase / ribosomal modification

Function / homology

Function:

acid-amino acid ligase activity / Ligases; Forming carbon-nitrogen bonds; Acid-amino-acid ligases (peptide synthases) / protein modification process / translation / ATP binding / metal ion binding

Domain/homology:

Ribosomal protein S6--L-glutamate ligase RimK / RimK, PreATP-grasp domain / RimK PreATP-grasp domain / Ribosomal S6 modification enzyme RimK/Lysine biosynthesis enzyme LysX / ATP-grasp fold, RimK-type / RimK-like ATP-grasp domain / ATP-grasp fold, subdomain 1 / ATP-grasp fold / ATP-grasp fold profile.

Component:

ADENOSINE-5'-DIPHOSPHATE / Probable alpha-L-glutamate ligase

• Biological species: Pseudomonas syringae pv. tomato str. DC3000 (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.9 Å
• Authors: Thompson, C.M.A. / Little, R.H. / Stevenson, C.E.M. / Lawson, D.M. / Malone, J.G.

Funding support

United Kingdom, 3items

Organization	Grant number	Country
Biotechnology and Biological Sciences Research Council (BBSRC)	BB/R018154/1	United Kingdom
Biotechnology and Biological Sciences Research Council (BBSRC)	BBS/E/J/000PR9797	United Kingdom
Biotechnology and Biological Sciences Research Council (BBSRC)	BBS/E/J/000PR9790	United Kingdom

• Citation: Journal: Proteins / Year: 2023; Title: Structural insights into the mechanism of adaptive ribosomal modification by Pseudomonas RimK.; Authors: Thompson, C.M.A. / Little, R.H. / Stevenson, C.E.M. / Lawson, D.M. / Malone, J.G.

History

Deposition	Jan 29, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 5, 2022	Provider: repository / Type: Initial release
Revision 1.1	Feb 8, 2023	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year / _citation_author.identifier_ORCID
Revision 1.2	Feb 7, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _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: Probable alpha-L-glutamate ligase

B: Probable alpha-L-glutamate ligase

C: Probable alpha-L-glutamate ligase

D: Probable alpha-L-glutamate ligase

E: Probable alpha-L-glutamate ligase

F: Probable alpha-L-glutamate ligase

G: Probable alpha-L-glutamate ligase

H: Probable alpha-L-glutamate ligase

I: Probable alpha-L-glutamate ligase

J: Probable alpha-L-glutamate ligase

K: Probable alpha-L-glutamate ligase

L: Probable alpha-L-glutamate ligase

M: Probable alpha-L-glutamate ligase

N: Probable alpha-L-glutamate ligase

O: Probable alpha-L-glutamate ligase

P: Probable alpha-L-glutamate ligase

hetero molecules

Summary:

• 545 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	545,424	27
Polymers	540,725	16
Non-polymers	4,699	11
Water	0	0

1

A: Probable alpha-L-glutamate ligase

B: Probable alpha-L-glutamate ligase

C: Probable alpha-L-glutamate ligase

D: Probable alpha-L-glutamate ligase

hetero molecules

Summary:

• defined by author&software
• 137 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	136,890	8
Polymers	135,181	4
Non-polymers	1,709	4
Water	0

Symmetry operations:

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

Calculated values:

Buried area	13140 Å2
ΔGint	-78 kcal/mol
Surface area	45440 Å2
Method	PISA

2

E: Probable alpha-L-glutamate ligase

F: Probable alpha-L-glutamate ligase

G: Probable alpha-L-glutamate ligase

H: Probable alpha-L-glutamate ligase

hetero molecules

Summary:

• defined by author&software
• 136 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	136,463	7
Polymers	135,181	4
Non-polymers	1,282	3
Water	0

Symmetry operations:

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

Calculated values:

Buried area	12470 Å2
ΔGint	-73 kcal/mol
Surface area	45690 Å2
Method	PISA

3

I: Probable alpha-L-glutamate ligase

J: Probable alpha-L-glutamate ligase

K: Probable alpha-L-glutamate ligase

L: Probable alpha-L-glutamate ligase

hetero molecules

Summary:

• defined by author&software
• 136 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	136,036	6
Polymers	135,181	4
Non-polymers	854	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	11830 Å2
ΔGint	-68 kcal/mol
Surface area	45690 Å2
Method	PISA

4

M: Probable alpha-L-glutamate ligase

N: Probable alpha-L-glutamate ligase

O: Probable alpha-L-glutamate ligase

P: Probable alpha-L-glutamate ligase

hetero molecules

Summary:

• defined by author&software
• 136 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	136,036	6
Polymers	135,181	4
Non-polymers	854	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	12160 Å2
ΔGint	-69 kcal/mol
Surface area	45510 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	95.905, 96.091, 156.992
Angle α, β, γ (deg.)	88.940, 84.370, 89.970
Int Tables number	1
Space group name H-M	P1

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	H
1	8	A
2	8	I
1	9	A
2	9	J
1	10	A
2	10	K
1	11	A
2	11	L
1	12	A
2	12	M
1	13	A
2	13	N
1	14	A
2	14	O
1	15	A
2	15	P
1	16	B
2	16	C
1	17	B
2	17	D
1	18	B
2	18	E
1	19	B
2	19	F
1	20	B
2	20	G
1	21	B
2	21	H
1	22	B
2	22	I
1	23	B
2	23	J
1	24	B
2	24	K
1	25	B
2	25	L
1	26	B
2	26	M
1	27	B
2	27	N
1	28	B
2	28	O
1	29	B
2	29	P
1	30	C
2	30	D
1	31	C
2	31	E
1	32	C
2	32	F
1	33	C
2	33	G
1	34	C
2	34	H
1	35	C
2	35	I
1	36	C
2	36	J
1	37	C
2	37	K
1	38	C
2	38	L
1	39	C
2	39	M
1	40	C
2	40	N
1	41	C
2	41	O
1	42	C
2	42	P
1	43	D
2	43	E
1	44	D
2	44	F
1	45	D
2	45	G
1	46	D
2	46	H
1	47	D
2	47	I
1	48	D
2	48	J
1	49	D
2	49	K
1	50	D
2	50	L
1	51	D
2	51	M
1	52	D
2	52	N
1	53	D
2	53	O
1	54	D
2	54	P
1	55	E
2	55	F
1	56	E
2	56	G
1	57	E
2	57	H
1	58	E
2	58	I
1	59	E
2	59	J
1	60	E
2	60	K
1	61	E
2	61	L
1	62	E
2	62	M
1	63	E
2	63	N
1	64	E
2	64	O
1	65	E
2	65	P
1	66	F
2	66	G
1	67	F
2	67	H
1	68	F
2	68	I
1	69	F
2	69	J
1	70	F
2	70	K
1	71	F
2	71	L
1	72	F
2	72	M
1	73	F
2	73	N
1	74	F
2	74	O
1	75	F
2	75	P
1	76	G
2	76	H
1	77	G
2	77	I
1	78	G
2	78	J
1	79	G
2	79	K
1	80	G
2	80	L
1	81	G
2	81	M
1	82	G
2	82	N
1	83	G
2	83	O
1	84	G
2	84	P
1	85	H
2	85	I
1	86	H
2	86	J
1	87	H
2	87	K
1	88	H
2	88	L
1	89	H
2	89	M
1	90	H
2	90	N
1	91	H
2	91	O
1	92	H
2	92	P
1	93	I
2	93	J
1	94	I
2	94	K
1	95	I
2	95	L
1	96	I
2	96	M
1	97	I
2	97	N
1	98	I
2	98	O
1	99	I
2	99	P
1	100	J
2	100	K
1	101	J
2	101	L
1	102	J
2	102	M
1	103	J
2	103	N
1	104	J
2	104	O
1	105	J
2	105	P
1	106	K
2	106	L
1	107	K
2	107	M
1	108	K
2	108	N
1	109	K
2	109	O
1	110	K
2	110	P
1	111	L
2	111	M
1	112	L
2	112	N
1	113	L
2	113	O
1	114	L
2	114	P
1	115	M
2	115	N
1	116	M
2	116	O
1	117	M
2	117	P
1	118	N
2	118	O
1	119	N
2	119	P
1	120	O
2	120	P

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: MET / Beg label comp-ID: MET / Refine code: _

Dom-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	SER	SER	A	A	1 - 290	1 - 290
2	1	SER	SER	B	B	1 - 290	1 - 290
1	2	SER	SER	A	A	1 - 290	1 - 290
2	2	SER	SER	C	C	1 - 290	1 - 290
1	3	ASN	ASN	A	A	1 - 289	1 - 289
2	3	ASN	ASN	D	D	1 - 289	1 - 289
1	4	ASN	ASN	A	A	1 - 289	1 - 289
2	4	ASN	ASN	E	E	1 - 289	1 - 289
1	5	SER	SER	A	A	1 - 290	1 - 290
2	5	SER	SER	F	F	1 - 290	1 - 290
1	6	SER	SER	A	A	1 - 290	1 - 290
2	6	SER	SER	G	G	1 - 290	1 - 290
1	7	SER	SER	A	A	1 - 290	1 - 290
2	7	SER	SER	H	H	1 - 290	1 - 290
1	8	SER	SER	A	A	1 - 290	1 - 290
2	8	SER	SER	I	I	1 - 290	1 - 290
1	9	SER	SER	A	A	1 - 290	1 - 290
2	9	SER	SER	J	J	1 - 290	1 - 290
1	10	SER	SER	A	A	1 - 290	1 - 290
2	10	SER	SER	K	K	1 - 290	1 - 290
1	11	ASN	ASN	A	A	1 - 289	1 - 289
2	11	ASN	ASN	L	L	1 - 289	1 - 289
1	12	SER	SER	A	A	1 - 290	1 - 290
2	12	SER	SER	M	M	1 - 290	1 - 290
1	13	SER	SER	A	A	1 - 290	1 - 290
2	13	SER	SER	N	N	1 - 290	1 - 290
1	14	SER	SER	A	A	1 - 290	1 - 290
2	14	SER	SER	O	O	1 - 290	1 - 290
1	15	SER	SER	A	A	1 - 290	1 - 290
2	15	SER	SER	P	P	1 - 290	1 - 290
1	16	SER	SER	B	B	1 - 290	1 - 290
2	16	SER	SER	C	C	1 - 290	1 - 290
1	17	GLY	GLY	B	B	1 - 291	1 - 291
2	17	GLY	GLY	D	D	1 - 291	1 - 291
1	18	PRO	PRO	B	B	1 - 292	1 - 292
2	18	PRO	PRO	E	E	1 - 292	1 - 292
1	19	SER	SER	B	B	1 - 290	1 - 290
2	19	SER	SER	F	F	1 - 290	1 - 290
1	20	SER	SER	B	B	1 - 290	1 - 290
2	20	SER	SER	G	G	1 - 290	1 - 290
1	21	PRO	PRO	B	B	1 - 292	1 - 292
2	21	PRO	PRO	H	H	1 - 292	1 - 292
1	22	SER	SER	B	B	1 - 290	1 - 290
2	22	SER	SER	I	I	1 - 290	1 - 290
1	23	PRO	PRO	B	B	1 - 292	1 - 292
2	23	PRO	PRO	J	J	1 - 292	1 - 292
1	24	GLY	GLY	B	B	1 - 291	1 - 291
2	24	GLY	GLY	K	K	1 - 291	1 - 291
1	25	PRO	PRO	B	B	1 - 292	1 - 292
2	25	PRO	PRO	L	L	1 - 292	1 - 292
1	26	SER	SER	B	B	1 - 290	1 - 290
2	26	SER	SER	M	M	1 - 290	1 - 290
1	27	SER	SER	B	B	1 - 290	1 - 290
2	27	SER	SER	N	N	1 - 290	1 - 290
1	28	SER	SER	B	B	1 - 290	1 - 290
2	28	SER	SER	O	O	1 - 290	1 - 290
1	29	PRO	PRO	B	B	1 - 292	1 - 292
2	29	PRO	PRO	P	P	1 - 292	1 - 292
1	30	SER	SER	C	C	1 - 290	1 - 290
2	30	SER	SER	D	D	1 - 290	1 - 290
1	31	SER	SER	C	C	1 - 290	1 - 290
2	31	SER	SER	E	E	1 - 290	1 - 290
1	32	SER	SER	C	C	1 - 290	1 - 290
2	32	SER	SER	F	F	1 - 290	1 - 290
1	33	SER	SER	C	C	1 - 290	1 - 290
2	33	SER	SER	G	G	1 - 290	1 - 290
1	34	ASN	ASN	C	C	1 - 289	1 - 289
2	34	ASN	ASN	H	H	1 - 289	1 - 289
1	35	SER	SER	C	C	1 - 290	1 - 290
2	35	SER	SER	I	I	1 - 290	1 - 290
1	36	SER	SER	C	C	1 - 290	1 - 290
2	36	SER	SER	J	J	1 - 290	1 - 290
1	37	ASN	ASN	C	C	1 - 289	1 - 289
2	37	ASN	ASN	K	K	1 - 289	1 - 289
1	38	SER	SER	C	C	1 - 290	1 - 290
2	38	SER	SER	L	L	1 - 290	1 - 290
1	39	SER	SER	C	C	1 - 290	1 - 290
2	39	SER	SER	M	M	1 - 290	1 - 290
1	40	SER	SER	C	C	1 - 290	1 - 290
2	40	SER	SER	N	N	1 - 290	1 - 290
1	41	SER	SER	C	C	1 - 290	1 - 290
2	41	SER	SER	O	O	1 - 290	1 - 290
1	42	SER	SER	C	C	1 - 290	1 - 290
2	42	SER	SER	P	P	1 - 290	1 - 290
1	43	SER	SER	D	D	1 - 290	1 - 290
2	43	SER	SER	E	E	1 - 290	1 - 290
1	44	SER	SER	D	D	1 - 290	1 - 290
2	44	SER	SER	F	F	1 - 290	1 - 290
1	45	SER	SER	D	D	1 - 290	1 - 290
2	45	SER	SER	G	G	1 - 290	1 - 290
1	46	GLY	GLY	D	D	1 - 291	1 - 291
2	46	GLY	GLY	H	H	1 - 291	1 - 291
1	47	SER	SER	D	D	1 - 290	1 - 290
2	47	SER	SER	I	I	1 - 290	1 - 290
1	48	GLY	GLY	D	D	1 - 291	1 - 291
2	48	GLY	GLY	J	J	1 - 291	1 - 291
1	49	GLY	GLY	D	D	1 - 291	1 - 291
2	49	GLY	GLY	K	K	1 - 291	1 - 291
1	50	SER	SER	D	D	1 - 290	1 - 290
2	50	SER	SER	L	L	1 - 290	1 - 290
1	51	ASN	ASN	D	D	1 - 289	1 - 289
2	51	ASN	ASN	M	M	1 - 289	1 - 289
1	52	ASN	ASN	D	D	1 - 289	1 - 289
2	52	ASN	ASN	N	N	1 - 289	1 - 289
1	53	ASN	ASN	D	D	1 - 289	1 - 289
2	53	ASN	ASN	O	O	1 - 289	1 - 289
1	54	GLY	GLY	D	D	1 - 291	1 - 291
2	54	GLY	GLY	P	P	1 - 291	1 - 291
1	55	SER	SER	E	E	1 - 290	1 - 290
2	55	SER	SER	F	F	1 - 290	1 - 290
1	56	SER	SER	E	E	1 - 290	1 - 290
2	56	SER	SER	G	G	1 - 290	1 - 290
1	57	PRO	PRO	E	E	1 - 292	1 - 292
2	57	PRO	PRO	H	H	1 - 292	1 - 292
1	58	SER	SER	E	E	1 - 290	1 - 290
2	58	SER	SER	I	I	1 - 290	1 - 290
1	59	PRO	PRO	E	E	1 - 292	1 - 292
2	59	PRO	PRO	J	J	1 - 292	1 - 292
1	60	GLY	GLY	E	E	1 - 291	1 - 291
2	60	GLY	GLY	K	K	1 - 291	1 - 291
1	61	GLY	GLY	E	E	1 - 291	1 - 291
2	61	GLY	GLY	L	L	1 - 291	1 - 291
1	62	ASN	ASN	E	E	1 - 289	1 - 289
2	62	ASN	ASN	M	M	1 - 289	1 - 289
1	63	ASN	ASN	E	E	1 - 289	1 - 289
2	63	ASN	ASN	N	N	1 - 289	1 - 289
1	64	ASN	ASN	E	E	1 - 289	1 - 289
2	64	ASN	ASN	O	O	1 - 289	1 - 289
1	65	PRO	PRO	E	E	1 - 292	1 - 292
2	65	PRO	PRO	P	P	1 - 292	1 - 292
1	66	SER	SER	F	F	1 - 290	1 - 290
2	66	SER	SER	G	G	1 - 290	1 - 290
1	67	SER	SER	F	F	1 - 290	1 - 290
2	67	SER	SER	H	H	1 - 290	1 - 290
1	68	SER	SER	F	F	1 - 290	1 - 290
2	68	SER	SER	I	I	1 - 290	1 - 290
1	69	ASN	ASN	F	F	1 - 289	1 - 289
2	69	ASN	ASN	J	J	1 - 289	1 - 289
1	70	SER	SER	F	F	1 - 290	1 - 290
2	70	SER	SER	K	K	1 - 290	1 - 290
1	71	SER	SER	F	F	1 - 290	1 - 290
2	71	SER	SER	L	L	1 - 290	1 - 290
1	72	SER	SER	F	F	1 - 290	1 - 290
2	72	SER	SER	M	M	1 - 290	1 - 290
1	73	SER	SER	F	F	1 - 290	1 - 290
2	73	SER	SER	N	N	1 - 290	1 - 290
1	74	SER	SER	F	F	1 - 290	1 - 290
2	74	SER	SER	O	O	1 - 290	1 - 290
1	75	ASN	ASN	F	F	1 - 289	1 - 289
2	75	ASN	ASN	P	P	1 - 289	1 - 289
1	76	ASN	ASN	G	G	1 - 289	1 - 289
2	76	ASN	ASN	H	H	1 - 289	1 - 289
1	77	SER	SER	G	G	1 - 290	1 - 290
2	77	SER	SER	I	I	1 - 290	1 - 290
1	78	SER	SER	G	G	1 - 290	1 - 290
2	78	SER	SER	J	J	1 - 290	1 - 290
1	79	ASN	ASN	G	G	1 - 289	1 - 289
2	79	ASN	ASN	K	K	1 - 289	1 - 289
1	80	SER	SER	G	G	1 - 290	1 - 290
2	80	SER	SER	L	L	1 - 290	1 - 290
1	81	SER	SER	G	G	1 - 290	1 - 290
2	81	SER	SER	M	M	1 - 290	1 - 290
1	82	SER	SER	G	G	1 - 290	1 - 290
2	82	SER	SER	N	N	1 - 290	1 - 290
1	83	SER	SER	G	G	1 - 290	1 - 290
2	83	SER	SER	O	O	1 - 290	1 - 290
1	84	SER	SER	G	G	1 - 290	1 - 290
2	84	SER	SER	P	P	1 - 290	1 - 290
1	85	ASN	ASN	H	H	1 - 289	1 - 289
2	85	ASN	ASN	I	I	1 - 289	1 - 289
1	86	PRO	PRO	H	H	1 - 292	1 - 292
2	86	PRO	PRO	J	J	1 - 292	1 - 292
1	87	SER	SER	H	H	1 - 290	1 - 290
2	87	SER	SER	K	K	1 - 290	1 - 290
1	88	PRO	PRO	H	H	1 - 292	1 - 292
2	88	PRO	PRO	L	L	1 - 292	1 - 292
1	89	SER	SER	H	H	1 - 290	1 - 290
2	89	SER	SER	M	M	1 - 290	1 - 290
1	90	SER	SER	H	H	1 - 290	1 - 290
2	90	SER	SER	N	N	1 - 290	1 - 290
1	91	SER	SER	H	H	1 - 290	1 - 290
2	91	SER	SER	O	O	1 - 290	1 - 290
1	92	PRO	PRO	H	H	1 - 292	1 - 292
2	92	PRO	PRO	P	P	1 - 292	1 - 292
1	93	SER	SER	I	I	1 - 290	1 - 290
2	93	SER	SER	J	J	1 - 290	1 - 290
1	94	ASN	ASN	I	I	1 - 289	1 - 289
2	94	ASN	ASN	K	K	1 - 289	1 - 289
1	95	SER	SER	I	I	1 - 290	1 - 290
2	95	SER	SER	L	L	1 - 290	1 - 290
1	96	SER	SER	I	I	1 - 290	1 - 290
2	96	SER	SER	M	M	1 - 290	1 - 290
1	97	SER	SER	I	I	1 - 290	1 - 290
2	97	SER	SER	N	N	1 - 290	1 - 290
1	98	SER	SER	I	I	1 - 290	1 - 290
2	98	SER	SER	O	O	1 - 290	1 - 290
1	99	SER	SER	I	I	1 - 290	1 - 290
2	99	SER	SER	P	P	1 - 290	1 - 290
1	100	GLY	GLY	J	J	1 - 291	1 - 291
2	100	GLY	GLY	K	K	1 - 291	1 - 291
1	101	PRO	PRO	J	J	1 - 292	1 - 292
2	101	PRO	PRO	L	L	1 - 292	1 - 292
1	102	SER	SER	J	J	1 - 290	1 - 290
2	102	SER	SER	M	M	1 - 290	1 - 290
1	103	SER	SER	J	J	1 - 290	1 - 290
2	103	SER	SER	N	N	1 - 290	1 - 290
1	104	SER	SER	J	J	1 - 290	1 - 290
2	104	SER	SER	O	O	1 - 290	1 - 290
1	105	PRO	PRO	J	J	1 - 292	1 - 292
2	105	PRO	PRO	P	P	1 - 292	1 - 292
1	106	GLY	GLY	K	K	1 - 291	1 - 291
2	106	GLY	GLY	L	L	1 - 291	1 - 291
1	107	SER	SER	K	K	1 - 290	1 - 290
2	107	SER	SER	M	M	1 - 290	1 - 290
1	108	SER	SER	K	K	1 - 290	1 - 290
2	108	SER	SER	N	N	1 - 290	1 - 290
1	109	SER	SER	K	K	1 - 290	1 - 290
2	109	SER	SER	O	O	1 - 290	1 - 290
1	110	GLY	GLY	K	K	1 - 291	1 - 291
2	110	GLY	GLY	P	P	1 - 291	1 - 291
1	111	ASN	ASN	L	L	1 - 289	1 - 289
2	111	ASN	ASN	M	M	1 - 289	1 - 289
1	112	ASN	ASN	L	L	1 - 289	1 - 289
2	112	ASN	ASN	N	N	1 - 289	1 - 289
1	113	ASN	ASN	L	L	1 - 289	1 - 289
2	113	ASN	ASN	O	O	1 - 289	1 - 289
1	114	PRO	PRO	L	L	1 - 292	1 - 292
2	114	PRO	PRO	P	P	1 - 292	1 - 292
1	115	SER	SER	M	M	1 - 290	1 - 290
2	115	SER	SER	N	N	1 - 290	1 - 290
1	116	SER	SER	M	M	1 - 290	1 - 290
2	116	SER	SER	O	O	1 - 290	1 - 290
1	117	SER	SER	M	M	1 - 290	1 - 290
2	117	SER	SER	P	P	1 - 290	1 - 290
1	118	SER	SER	N	N	1 - 290	1 - 290
2	118	SER	SER	O	O	1 - 290	1 - 290
1	119	SER	SER	N	N	1 - 290	1 - 290
2	119	SER	SER	P	P	1 - 290	1 - 290
1	120	SER	SER	O	O	1 - 290	1 - 290
2	120	SER	SER	P	P	1 - 290	1 - 290

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

Components

#1: Protein

A B C D E F G H I J K L M N O P
Probable alpha-L-glutamate ligase

Details:

Mass: 33795.316 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Details: An affinity tag with sequence LEHHHHHH was appended to the C-terminus of the wild-type sequence
Source: (gene. exp.) Pseudomonas syringae pv. tomato str. DC3000 (bacteria)
Strain: ATCC BAA-871 / DC3000 / Gene: rimK, PSPTO_0234
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: Q88AZ9, Ligases; Forming carbon-nitrogen bonds; Acid-amino-acid ligases (peptide synthases)

#2: Chemical

A-401 B-401 C-401 D-401 E-401 G-401 H-401 J-401 K-401 M-401 O-401
ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE

Details:

Mass: 427.201 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM

• Has ligand of interest: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.66 ų/Da / Density % sol: 53.8 % / Description: NULL
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5 / Details: NULL

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763 Å
• Detector: Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Apr 29, 2017
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9763 Å / Relative weight: 1
• Reflection: Resolution: 2.9→49.8 Å / Num. obs: 122285 / % possible obs: 98.9 % / Redundancy: 3.4 % / B_iso Wilson estimate: 47.2 Ų / CC_1/2: 0.983 / R_merge(I) obs: 0.161 / R_pim(I) all: 0.102 / R_rim(I) all: 0.192 / Net I/σ(I): 5.8

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Num. measured all	Num. unique obs	CC1/2	Rpim(I) all	Rrim(I) all	Net I/σ(I) obs	% possible all
2.9-2.95	3.3	0.976	19555	6015	0.43	0.644	1.174	1.1	98.6
15.88-49.8	3.1	0.048	2249	726	0.989	0.034	0.059	13.4	96.9

Processing

Software

Name	Version	Classification
Aimless	0.7.4	data scaling
REFMAC	5.8.0267	refinement
PDB_EXTRACT	3.27	data extraction
DIALS		data reduction
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4IWX

4iwx

Resolution: 2.9→49.8 Å / Cor.coef. F_o:F_c: 0.902 / Cor.coef. F_o:F_c free: 0.891 / SU ML: 0.411 / SU R Cruickshank DPI: 0.4023 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.398 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2479	5892	4.8 %	RANDOM
Rwork	0.2372	-	-	-
obs	0.2377	116340	98.9 %	-

• 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 max: 204.73 Ų / B_iso mean: 61.215 Ų / B_iso min: 31.64 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-1.21 Å2	-0.19 Å2	-0.27 Å2
2-	-	-2.52 Å2	0.43 Å2
3-	-	-	3.62 Å2

Refinement step

Cycle: final / Resolution: 2.9→49.8 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	33996	0	297	0	34293
Biso mean	-	-	86.13	-	-
Num. residues	-	-	-	-	4587

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.004	0.013	34806
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	34036
X-RAY DIFFRACTION	r_angle_refined_deg	1.296	1.635	47157
X-RAY DIFFRACTION	r_angle_other_deg	1.09	1.571	78098
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.67	5	4562
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.826	21.049	1554
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.57	15	5922
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.179	15	272
X-RAY DIFFRACTION	r_chiral_restr	0.04	0.2	4772
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	39143
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	7394

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	7930	0.05
1	2	B	7930	0.05
2	1	A	8067	0.04
2	2	C	8067	0.04
3	1	A	8183	0.05
3	2	D	8183	0.05
4	1	A	8120	0.06
4	2	E	8120	0.06
5	1	A	8086	0.04
5	2	F	8086	0.04
6	1	A	8045	0.04
6	2	G	8045	0.04
7	1	A	8048	0.05
7	2	H	8048	0.05
8	1	A	7994	0.03
8	2	I	7994	0.03
9	1	A	7986	0.04
9	2	J	7986	0.04
10	1	A	8040	0.05
10	2	K	8040	0.05
11	1	A	8149	0.05
11	2	L	8149	0.05
12	1	A	8207	0.04
12	2	M	8207	0.04
13	1	A	8030	0.04
13	2	N	8030	0.04
14	1	A	8176	0.04
14	2	O	8176	0.04
15	1	A	8037	0.05
15	2	P	8037	0.05
16	1	B	7922	0.04
16	2	C	7922	0.04
17	1	B	7936	0.05
17	2	D	7936	0.05
18	1	B	7843	0.06
18	2	E	7843	0.06
19	1	B	7953	0.05
19	2	F	7953	0.05
20	1	B	7910	0.05
20	2	G	7910	0.05
21	1	B	7919	0.04
21	2	H	7919	0.04
22	1	B	7822	0.04
22	2	I	7822	0.04
23	1	B	7891	0.04
23	2	J	7891	0.04
24	1	B	7917	0.05
24	2	K	7917	0.05
25	1	B	7944	0.05
25	2	L	7944	0.05
26	1	B	7890	0.04
26	2	M	7890	0.04
27	1	B	7780	0.04
27	2	N	7780	0.04
28	1	B	7866	0.04
28	2	O	7866	0.04
29	1	B	7907	0.05
29	2	P	7907	0.05
30	1	C	8047	0.04
30	2	D	8047	0.04
31	1	C	7950	0.06
31	2	E	7950	0.06
32	1	C	8080	0.04
32	2	F	8080	0.04
33	1	C	8067	0.04
33	2	G	8067	0.04
34	1	C	8003	0.03
34	2	H	8003	0.03
35	1	C	7967	0.03
35	2	I	7967	0.03
36	1	C	8010	0.03
36	2	J	8010	0.03
37	1	C	8033	0.04
37	2	K	8033	0.04
38	1	C	8024	0.05
38	2	L	8024	0.05
39	1	C	8054	0.03
39	2	M	8054	0.03
40	1	C	7884	0.04
40	2	N	7884	0.04
41	1	C	8043	0.03
41	2	O	8043	0.03
42	1	C	8004	0.04
42	2	P	8004	0.04
43	1	D	8092	0.07
43	2	E	8092	0.07
44	1	D	8067	0.05
44	2	F	8067	0.05
45	1	D	8046	0.05
45	2	G	8046	0.05
46	1	D	8119	0.04
46	2	H	8119	0.04
47	1	D	7942	0.04
47	2	I	7942	0.04
48	1	D	8011	0.05
48	2	J	8011	0.05
49	1	D	8039	0.05
49	2	K	8039	0.05
50	1	D	8166	0.05
50	2	L	8166	0.05
51	1	D	8143	0.05
51	2	M	8143	0.05
52	1	D	7975	0.04
52	2	N	7975	0.04
53	1	D	8128	0.05
53	2	O	8128	0.05
54	1	D	8087	0.04
54	2	P	8087	0.04
55	1	E	7965	0.06
55	2	F	7965	0.06
56	1	E	7950	0.05
56	2	G	7950	0.05
57	1	E	7969	0.06
57	2	H	7969	0.06
58	1	E	7881	0.05
58	2	I	7881	0.05
59	1	E	7948	0.06
59	2	J	7948	0.06
60	1	E	7948	0.05
60	2	K	7948	0.05
61	1	E	8096	0.06
61	2	L	8096	0.06
62	1	E	8122	0.05
62	2	M	8122	0.05
63	1	E	7926	0.06
63	2	N	7926	0.06
64	1	E	8084	0.05
64	2	O	8084	0.05
65	1	E	7962	0.05
65	2	P	7962	0.05
66	1	F	8054	0.04
66	2	G	8054	0.04
67	1	F	8024	0.05
67	2	H	8024	0.05
68	1	F	7980	0.02
68	2	I	7980	0.02
69	1	F	7997	0.04
69	2	J	7997	0.04
70	1	F	8057	0.04
70	2	K	8057	0.04
71	1	F	8074	0.05
71	2	L	8074	0.05
72	1	F	8046	0.04
72	2	M	8046	0.04
73	1	F	7906	0.04
73	2	N	7906	0.04
74	1	F	8010	0.04
74	2	O	8010	0.04
75	1	F	8005	0.05
75	2	P	8005	0.05
76	1	G	8009	0.04
76	2	H	8009	0.04
77	1	G	7958	0.03
77	2	I	7958	0.03
78	1	G	7969	0.04
78	2	J	7969	0.04
79	1	G	8062	0.04
79	2	K	8062	0.04
80	1	G	8030	0.04
80	2	L	8030	0.04
81	1	G	8011	0.03
81	2	M	8011	0.03
82	1	G	7884	0.04
82	2	N	7884	0.04
83	1	G	8023	0.03
83	2	O	8023	0.03
84	1	G	7993	0.04
84	2	P	7993	0.04
85	1	H	7919	0.04
85	2	I	7919	0.04
86	1	H	7970	0.04
86	2	J	7970	0.04
87	1	H	8015	0.04
87	2	K	8015	0.04
88	1	H	8054	0.05
88	2	L	8054	0.05
89	1	H	8023	0.04
89	2	M	8023	0.04
90	1	H	7862	0.04
90	2	N	7862	0.04
91	1	H	7987	0.03
91	2	O	7987	0.03
92	1	H	8078	0.04
92	2	P	8078	0.04
93	1	I	7898	0.03
93	2	J	7898	0.03
94	1	I	7936	0.03
94	2	K	7936	0.03
95	1	I	7938	0.04
95	2	L	7938	0.04
96	1	I	7955	0.03
96	2	M	7955	0.03
97	1	I	7803	0.04
97	2	N	7803	0.04
98	1	I	7919	0.03
98	2	O	7919	0.03
99	1	I	7908	0.04
99	2	P	7908	0.04
100	1	J	7987	0.04
100	2	K	7987	0.04
101	1	J	8000	0.05
101	2	L	8000	0.05
102	1	J	7983	0.04
102	2	M	7983	0.04
103	1	J	7834	0.04
103	2	N	7834	0.04
104	1	J	7963	0.04
104	2	O	7963	0.04
105	1	J	7971	0.04
105	2	P	7971	0.04
106	1	K	8037	0.04
106	2	L	8037	0.04
107	1	K	8009	0.03
107	2	M	8009	0.03
108	1	K	7865	0.04
108	2	N	7865	0.04
109	1	K	8011	0.04
109	2	O	8011	0.04
110	1	K	8012	0.04
110	2	P	8012	0.04
111	1	L	8126	0.04
111	2	M	8126	0.04
112	1	L	7991	0.05
112	2	N	7991	0.05
113	1	L	8081	0.05
113	2	O	8081	0.05
114	1	L	8047	0.04
114	2	P	8047	0.04
115	1	M	8005	0.04
115	2	N	8005	0.04
116	1	M	8169	0.03
116	2	O	8169	0.03
117	1	M	8015	0.04
117	2	P	8015	0.04
118	1	N	7983	0.04
118	2	O	7983	0.04
119	1	N	7858	0.04
119	2	P	7858	0.04
120	1	O	8004	0.04
120	2	P	8004	0.04

LS refinement shell

Resolution: 2.9→2.975 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.386	416	-
Rwork	0.361	8560	-
all	-	8976	-
obs	-	-	98.51 %

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	5.3437	-1.3742	0.7275	5.1935	-0.7524	0.1852	0.0103	0.285	-0.4203	0.0266	0.0423	-0.6168	0.0385	0.0555	-0.0527	0.3119	-0.0711	-0.0785	0.1872	-0.139	0.3639	-33.5978	-28.4122	-2.796
2	2.9663	0.6137	-4.3292	4.811	0.8296	6.99	-0.2533	-0.163	0.0736	-0.3366	0.3124	-0.1606	0.2599	0.4033	-0.0591	0.2404	0.0117	-0.0595	0.1259	0.0714	0.3514	-58.6704	-26.0798	-23.9568
3	6.5568	-0.9856	8.114	6.7173	-0.8498	10.2241	0.2289	0.6185	-0.0911	-0.6784	-0.02	-0.2107	0.3195	0.4875	-0.2089	0.2174	-0.1264	0.0624	0.5658	0.0378	0.5938	-47.5402	-8.3589	-14.3204
4	7.9794	-1.1614	1.9163	4.3556	-2.8896	3.773	-0.0433	-0.0062	0.1683	0.4882	0.0379	0.214	0.0378	-0.0071	0.0054	0.1803	-0.0009	0.0633	0.0201	-0.0589	0.2246	-45.4657	-13.8428	-5.7339
5	2.3863	2.5055	1.1663	9.4747	-2.5501	2.6785	-0.0147	0.3253	-0.0189	-0.3135	-0.037	-0.1397	0.1521	0.3235	0.0517	0.1814	-0.037	0.0231	0.1604	-0.0054	0.2924	-65.9182	-44.6038	-14.0295
6	4.8927	-0.4	1.0573	1.2965	0.1985	0.2951	-0.038	-0.1665	0.2522	0.1074	0.0722	-0.2651	0.026	-0.02	-0.0342	0.2687	-0.014	0.0185	0.0519	-0.0391	0.3253	-50.4136	-41.6612	-2.4846
7	6.6537	-0.9659	1.4122	10.5811	-0.8523	6.024	0.1784	0.0201	-0.4144	-0.5529	0.0887	-0.2269	0.0252	-0.2209	-0.2671	0.2817	-0.0449	0.1031	0.2191	-0.1022	0.4879	-28.0458	-50.1187	-8.9805
8	5.1556	1.6492	2.0782	1.8457	0.7802	3.109	-0.0693	-0.118	-0.4743	0.2297	0.2343	-0.2535	0.4127	-0.0316	-0.165	0.3648	-0.0506	0.0009	0.1097	0.0274	0.2734	-51.4139	-57.1958	0.9938
9	6.782	1.2498	4.9862	4.3058	-0.6702	5.1043	-0.0089	-0.0797	-0.5906	0.0238	0.1456	-0.1597	0.0365	-0.084	-0.1367	0.0738	-0.0157	0.046	0.0442	-0.0033	0.1837	-42.178	-65.9692	-40.1501
10	1.3459	-1.5243	1.1039	9.465	-2.0336	0.9849	-0.2156	-0.2265	0.2819	-0.1658	-0.0165	-0.2715	-0.1387	-0.1555	0.2321	0.2118	-0.0283	0.0386	0.1245	-0.108	0.3356	-36.7686	-51.2136	-45.8178
11	6.5566	1.0501	2.3956	1.7945	3.5388	7.3173	0.0053	-0.4535	0.047	0.0732	0.0242	0.1664	0.2354	0.0338	-0.0294	0.1174	0.042	-0.0297	0.0542	0.0332	0.4433	-46.5514	-27.2158	-41.7188
12	3.6299	0.2097	1.304	7.3023	-1.3993	1.6097	-0.0219	0.1343	0.2854	-0.3062	0.1341	0.3395	-0.126	-0.2217	-0.1122	0.2377	-0.0271	-0.0236	0.2072	0.0251	0.1539	-51.9605	-47.6182	-55.3916
13	8.0423	0.7295	1.793	4.0366	1.7927	1.284	-0.1428	-0.3053	-0.0225	-0.0399	0.1838	0.2058	0.0134	-0.1258	-0.041	0.1385	-0.0446	0.0311	0.1268	0.0641	0.2055	-23.5747	-28.7061	-41.5888
14	5.4555	3.0158	-2.8221	2.4688	-2.3775	2.3495	0.2632	-0.627	0.4896	0.1922	-0.1583	0.0153	-0.1272	0.1523	-0.1049	0.1506	0.0765	-0.0095	0.1975	-0.0563	0.477	-21.3438	-55.934	-28.2639
15	0.4796	0.4548	-1.3138	0.44	-1.2532	3.6558	0.1665	-0.0606	0.0698	0.1628	0.0181	0.0959	-0.2899	0.0727	-0.1846	0.6745	-0.0229	-0.0329	0.7031	0.0661	0.7481	-10.9692	-46.6696	-18.3266
16	3.0996	-1.1909	0.0803	7.8771	-2.1585	2.8178	-0.0072	-0.0917	-0.1864	-0.0336	-0.0965	-0.4085	-0.0174	0.2449	0.1037	0.0229	0.0374	0.0516	0.1809	-0.002	0.2583	-8.5853	-44.3407	-37.6303
17	5.4176	0.3239	-1.7731	7.5509	1.5855	1.0142	-0.0015	-0.2174	-0.0642	0.2777	-0.0133	0.3569	0.1423	0.0067	0.0148	0.2135	0.0098	-0.1235	0.1967	0.1032	0.1837	-93.5648	19.574	-47.2123
18	0.8951	-1.2671	1.2082	3.7039	-1.5843	4.0321	-0.0496	-0.2551	0.0108	0.4427	0.159	0.406	-0.0437	-0.2005	-0.1094	0.1388	0.0004	0.0302	0.1258	-0.0318	0.3413	-69.1174	25.5258	-29.904
19	3.7274	-2.6254	6.0631	1.8531	-4.2842	9.939	0.0681	-0.4082	-0.1011	-0.0675	0.2424	0.0807	0.2513	-0.5377	-0.3105	0.6271	0.0266	-0.0729	0.618	-0.0643	0.6616	-80.2742	37.1761	-24.3379
20	8.0865	2.4134	2.254	4.2923	2.4972	2.7312	-0.2254	0.2032	0.2612	-0.3042	0.1813	0.0248	-0.2355	0.1726	0.044	0.1646	0.0397	0.0286	0.0448	0.0538	0.1372	-78.8976	35.5114	-43.6734
21	3.2112	-0.2341	2.3112	2.8019	1.3019	2.4425	-0.1496	-0.336	-0.0388	0.4227	0.0888	0.1233	0.118	-0.1986	0.0608	0.1748	0.0511	0.0551	0.0656	0.0787	0.32	-62.1603	5.0605	-38.3489
22	4.4417	-0.8478	-3.921	3.4723	-0.032	4.5921	-0.0164	-0.1604	-0.2333	0.5158	0.1383	0.3333	0.0174	0.0993	-0.1219	0.2531	-0.0328	-0.1224	0.1258	0.1124	0.429	-93.6572	-2.247	-43.3532
23	9.5007	5.6421	1.6851	9.3712	0.7599	7.1492	0.2639	-0.1705	-0.9521	0.7477	0.3167	0.1334	0.3094	-0.6948	-0.5805	0.3907	0.1678	-0.0405	0.1934	-0.0191	0.5986	-74.7438	-15.0172	-50.4499
24	6.6104	0.0506	2.4381	3.2035	-0.9248	2.9017	-0.051	0.5269	-0.5702	-0.3601	0.0589	-0.1041	0.0588	0.0171	-0.008	0.2398	0.0393	0.0429	0.0789	-0.0983	0.2537	-70.1139	-7.0433	-50.9232
25	6.7979	-0.506	4.7379	3.7835	0.7137	4.6691	0.1324	0.1304	-0.7979	-0.0975	0.0839	-0.0693	0.0752	0.0882	-0.2162	0.1079	0.0214	0.0402	0.0713	0.015	0.3002	-82.5155	-18.0688	-8.6135
26	1.9057	2.1781	0.7789	10.3905	3.194	0.993	-0.0573	0.2813	0.0937	-0.2178	-0.0236	0.0977	-0.076	0.0139	0.0809	0.21	0.0356	-0.0447	0.1537	0.0827	0.3186	-88.1278	-2.7547	-3.5388
27	7.59	-1.0998	2.0679	1.9831	-2.5133	7.6028	0.0541	0.3947	0.0936	-0.1072	-0.0133	-0.186	0.3995	0.1441	-0.0408	0.0705	-0.0289	0.034	0.0525	-0.009	0.2128	-77.9872	20.906	-7.231
28	2.9097	-1.0246	1.2336	7.1586	2.545	1.9243	0.0312	-0.0812	0.0901	0.044	0.0728	-0.4157	0.0743	0.1441	-0.104	0.0692	0.0323	-0.0392	0.278	0.0639	0.1151	-72.5294	0.3957	6.0596
29	10.1132	-0.6295	2.15	3.1978	-0.6361	3.3338	0.0628	-0.006	-0.0472	0.0639	-0.0293	-0.2227	-0.2023	0.0344	-0.0335	0.1347	0.0239	-0.0166	0.0071	0.0051	0.1783	-102.2051	23.6345	-8.1964
30	0.6243	1.3476	0.7631	9.4924	3.6668	1.5532	-0.1691	0.3286	-0.1769	-0.0768	0.3104	-0.0937	-0.105	0.2865	-0.1413	0.1539	-0.033	0.0483	0.2567	-0.0564	0.3189	-100.6172	5.1578	-7.6704
31	9.7482	2.5381	2.0364	2.6567	-0.3466	5.3874	-0.0583	0.1396	0.4172	-0.0135	0.0776	0.4094	-0.3028	-0.0937	-0.0192	0.2063	-0.0011	0.0099	0.1211	-0.0014	0.3002	-98.4264	-11.7342	-25.7829
32	4.1187	0.1409	0.6343	8.1949	0.7765	0.7966	-0.0294	0.3052	-0.2794	-0.3938	-0.2227	0.6658	0.0106	-0.1924	0.2522	0.0532	-0.0467	-0.0161	0.2387	0.0082	0.3369	-116.4788	3.3353	-13.5073
33	9.8892	-0.5691	2.1772	3.4919	-1.2645	1.8645	-0.1399	0.0238	0.6704	0.0097	-0.0541	0.0984	-0.2298	-0.2603	0.194	0.2737	-0.0781	0.0131	0.1651	-0.0064	0.2812	-56.1732	35.9568	29.3616
34	0.9189	-2.7294	1.9577	9.2614	-5.6372	4.2132	-0.1137	-0.265	-0.0325	0.1559	0.2676	-0.1587	-0.1755	-0.6842	-0.1539	0.1617	-0.0591	0.0007	0.442	0.1023	0.3862	-57.5405	17.2031	34.0928
35	11.5504	0.4764	0.2878	6.3741	2.1983	2.7546	0.2193	-0.4624	0.5005	0.0333	-0.2541	-0.0758	-0.1305	-0.0719	0.0348	0.2523	-0.0099	-0.0815	0.4156	0.027	0.2165	-55.2714	5.2251	55.4097
36	5.6373	-0.5802	2.5616	7.115	-2.2311	2.414	0.1125	-0.2953	-0.0987	0.5733	-0.2533	-0.6159	-0.0497	0.2327	0.1407	0.1412	-0.063	0.0209	0.2292	-0.0136	0.3315	-40.5223	17.2049	37.0902
37	9.9123	2.5718	4.0395	2.714	-0.859	3.4543	-0.1167	-0.5938	0.1692	0.2365	0.0163	0.0373	-0.3425	-0.3068	0.1004	0.2379	-0.0787	-0.013	0.3101	0.0216	0.2451	-73.5868	-2.6359	42.7044
38	0.8842	-0.8947	0.5213	5.0633	-3.6913	2.7286	-0.1615	0.1019	0.182	0.0337	-0.033	-0.3533	0.0284	-0.03	0.1946	0.0791	-0.0888	-0.0928	0.1993	-0.012	0.3173	-70.673	11.7626	30.7531
39	10.6322	2.6094	0.6687	0.7782	0.3083	3.3805	0.0575	-0.7346	0.565	0.0526	0.0163	0.2136	0.0994	-0.0705	-0.0738	0.3227	-0.0046	0.0638	0.3856	-0.0662	0.4385	-80.002	33.9536	35.1621
40	5.7739	-0.0815	0.454	6.3354	-3.6862	3.5946	0.0924	-0.1627	0.3261	0.2175	-0.0135	0.4731	-0.1641	-0.4436	-0.0789	0.1175	-0.0744	-0.0526	0.2711	-0.0456	0.2138	-86.8297	9.8328	27.2314
41	3.6315	1.7593	-0.4498	8.0217	-5.1072	6.7275	-0.0441	0.1393	-0.0217	-0.3906	-0.0354	0.4995	0.0858	-0.1286	0.0795	0.1335	0.0032	-0.0323	0.2126	-0.0711	0.2019	-94.9612	21.4668	68.404
42	7.881	-2.189	1.8762	0.7071	-0.496	0.4559	0.0578	0.3302	0.1556	-0.1691	-0.0932	-0.1455	-0.0373	0.0585	0.0354	0.2957	0.0296	0.0436	0.2718	0.0579	0.39	-77.0768	26.0216	74.6528
43	1.9194	-0.1808	-0.6359	9.7081	-2.3596	6.274	0.0423	0.1929	-0.3667	-0.788	0.0023	-0.0411	0.0796	-0.1777	-0.0445	0.2473	-0.0004	0.0026	0.2616	-0.0533	0.4002	-55.3628	16.3877	69.5635
44	5.8025	1.0212	1.9139	4.9487	-1.2335	2.5695	0.0295	-0.0257	-0.5123	0.0032	0.1367	-0.1847	0.2026	0.2174	-0.1662	0.2101	-0.0359	-0.051	0.1666	-0.0091	0.1336	-77.0896	11.0777	83.4401
45	3.6243	0.761	-1.538	8.0843	-0.8813	0.7734	0.0579	0.1148	-0.1991	-0.2725	-0.1178	-0.0579	0.0508	0.0707	0.0599	0.2112	-0.0557	-0.0195	0.2705	-0.0109	0.3346	-57.6309	39.6151	70.6025
46	2.591	2.6046	2.9805	5.2703	2.2525	3.9537	-0.162	0.3707	0.1795	-0.4418	0.1426	-0.3466	-0.1051	0.3461	0.0194	0.1979	0.057	0.0101	0.3117	0.1028	0.5207	-84.6784	42.1669	56.096
47	3.0656	1.0768	0.199	0.4459	0.3517	1.2234	0.137	0.4085	0.1357	0.0326	0.1619	0.0073	-0.0046	0.1718	-0.2989	0.72	0.0028	-0.1541	0.6385	0.041	0.7605	-75.1244	52.3351	47.0239
48	7.8097	-0.6783	0.3536	2.7325	-0.4651	0.4241	-0.2249	-0.198	0.4826	-0.141	0.0358	0.0955	-0.3346	-0.0683	0.189	0.4385	0.0386	-0.0994	0.1667	-0.0783	0.3865	-72.4159	54.6374	66.667
49	9.0323	1.0078	-2.3143	4.7893	0.6133	3.0853	0.2113	0.0882	-0.557	0.4191	-0.1423	0.3228	0.3465	-0.6459	-0.069	0.5089	-0.1084	-0.1447	0.3458	0.0783	0.3125	-8.964	-30.9636	75.931
50	6.4297	-1.0953	4.1314	1.963	-1.2868	4.7403	-0.0177	0.3312	-0.3251	-0.3919	0.0645	-0.1797	0.0154	-0.3293	-0.0467	0.355	0.0181	-0.0031	0.3385	-0.0948	0.4228	-4.011	-6.4675	58.6784
51	2.5501	-2.6646	2.2946	2.7975	-2.5738	6.3987	0.4666	0.041	0.3016	-0.4883	0.0248	-0.2606	0.3395	-0.1717	-0.4915	0.6192	-0.077	0.0264	0.6746	0.0734	0.6836	8.0286	-16.8969	51.9264
52	5.4703	1.7852	-2.4032	6.9274	-0.1185	4.5753	0.3449	-0.3635	-0.0406	-0.0062	-0.387	-0.5775	-0.1964	0.2078	0.0421	0.1275	-0.0022	-0.1297	0.3084	-0.1085	0.2836	6.7264	-15.3993	71.6928
53	5.236	-3.0429	-4.0805	6.3398	0.7672	3.8114	0.0403	0.3861	-0.0714	-0.2885	-0.1053	0.6925	0.1511	-0.4145	0.065	0.294	0.1502	-0.0899	0.643	-0.3384	1.0569	-25.3591	4.2763	64.8021
54	1.0508	2.372	-0.8487	5.406	-1.9771	0.805	0.0363	-0.1724	-0.0542	0.0689	-0.2422	-0.1426	0.0108	-0.0398	0.2059	0.3375	0.0038	0.0335	0.4643	-0.0748	0.4289	-22.2235	-10.3837	76.3304
55	7.0217	-1.3372	-0.9699	1.9311	0.6056	6.8816	0.4188	0.4225	-0.1057	0.117	-0.0654	0.7669	-0.02	-0.3959	-0.3534	0.374	-0.2429	-0.0186	0.5784	-0.0482	0.8291	-31.7382	-32.6857	71.1744
56	5.3145	2.2253	-0.9681	7.0077	-3.6115	3.9491	0.4132	-0.2275	0.0111	0.4971	-0.3835	1.7037	0.4814	-0.663	-0.0296	0.5267	-0.0897	0.2794	0.8119	-0.3601	1.1445	-38.7915	-9.6338	79.6852
57	2.1089	-2.0116	-1.0667	6.8136	-2.6447	4.0503	0.0107	-0.0748	-0.0448	0.3049	0.044	0.2955	-0.008	0.2092	-0.0547	0.2134	-0.0455	-0.1124	0.2238	-0.0564	0.5362	-43.4149	-21.3455	36.7218
58	3.3005	-0.4911	3.6624	2.1912	-1.2943	4.3983	0.017	-0.3203	0.2396	0.1369	-0.0423	0.2171	-0.0644	-0.362	0.0253	0.226	-0.0533	0.0015	0.2252	0.0063	0.445	-14.0078	-15.0918	32.3938
59	5.7016	0.3592	2.3461	0.0294	0.1509	0.9669	0.0046	-0.4579	0.2183	0.0422	-0.0796	-0.0075	0.0147	-0.2152	0.075	0.6318	-0.0441	0.024	0.6616	0.091	0.6645	-19.3994	1.265	33.9345
60	6.3128	-0.5193	-1.5802	4.1183	-0.3348	1.6871	0.1026	0.2795	0.3159	-0.538	-0.0353	0.2281	-0.0696	0.0805	-0.0673	0.3766	-0.0094	-0.1928	0.3055	0.0175	0.2185	-29.8926	-11.1386	22.1878
61	3.0773	-0.1369	-0.8023	11.9279	-1.5656	0.5548	0.2036	0.0726	0.2263	-0.2299	-0.2237	-0.0951	0.0106	0.1918	0.0201	0.1877	0.0244	-0.0726	0.2907	0.049	0.2542	-5.2259	-38.8908	37.0474
62	8.4434	1.6652	-4.3342	0.3317	-0.8587	2.2727	0.1339	-0.1065	0.2506	0.0403	-0.0272	0.0868	-0.1992	0.0489	-0.1067	0.3507	0.0028	-0.0297	0.1964	-0.0128	0.563	-23.0273	-37.7182	36.095
63	4.7164	1.6966	-0.2594	8.9318	-3.8386	5.8351	0.1226	-0.0803	-0.3516	0.3687	-0.0455	-0.187	-0.0423	0.4729	-0.0771	0.3438	-0.0588	-0.0507	0.2655	-0.064	0.3999	-40.273	-35.3968	54.923
64	8.704	-0.3791	-1.1544	4.1612	-1.2174	1.1035	-0.1857	-0.3118	-0.4663	0.3264	0.1148	0.2171	0.0871	-0.083	0.0709	0.3332	-0.0666	-0.1033	0.1211	-0.0626	0.3014	-25.4231	-53.3258	42.0467

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 107
2	X-RAY DIFFRACTION	2	A	108 - 181
3	X-RAY DIFFRACTION	3	A	182 - 230
4	X-RAY DIFFRACTION	4	A	231 - 290
5	X-RAY DIFFRACTION	5	B	1 - 72
6	X-RAY DIFFRACTION	6	B	73 - 121
7	X-RAY DIFFRACTION	7	B	122 - 171
8	X-RAY DIFFRACTION	8	B	172 - 292
9	X-RAY DIFFRACTION	9	C	1 - 58
10	X-RAY DIFFRACTION	10	C	59 - 111
11	X-RAY DIFFRACTION	11	C	112 - 186
12	X-RAY DIFFRACTION	12	C	187 - 290
13	X-RAY DIFFRACTION	13	D	1 - 98
14	X-RAY DIFFRACTION	14	D	99 - 205
15	X-RAY DIFFRACTION	15	D	206 - 221
16	X-RAY DIFFRACTION	16	D	222 - 291
17	X-RAY DIFFRACTION	17	E	1 - 95
18	X-RAY DIFFRACTION	18	E	96 - 206
19	X-RAY DIFFRACTION	19	E	207 - 221
20	X-RAY DIFFRACTION	20	E	222 - 292
21	X-RAY DIFFRACTION	21	F	1 - 107
22	X-RAY DIFFRACTION	22	F	108 - 187
23	X-RAY DIFFRACTION	23	F	188 - 229
24	X-RAY DIFFRACTION	24	F	230 - 290
25	X-RAY DIFFRACTION	25	G	1 - 61
26	X-RAY DIFFRACTION	26	G	62 - 111
27	X-RAY DIFFRACTION	27	G	112 - 186
28	X-RAY DIFFRACTION	28	G	187 - 290
29	X-RAY DIFFRACTION	29	H	1 - 61
30	X-RAY DIFFRACTION	30	H	62 - 117
31	X-RAY DIFFRACTION	31	H	118 - 184
32	X-RAY DIFFRACTION	32	H	185 - 292
33	X-RAY DIFFRACTION	33	I	1 - 62
34	X-RAY DIFFRACTION	34	I	63 - 119
35	X-RAY DIFFRACTION	35	I	120 - 185
36	X-RAY DIFFRACTION	36	I	186 - 290
37	X-RAY DIFFRACTION	37	J	1 - 72
38	X-RAY DIFFRACTION	38	J	73 - 118
39	X-RAY DIFFRACTION	39	J	119 - 186
40	X-RAY DIFFRACTION	40	J	187 - 292
41	X-RAY DIFFRACTION	41	K	1 - 62
42	X-RAY DIFFRACTION	42	K	63 - 119
43	X-RAY DIFFRACTION	43	K	120 - 185
44	X-RAY DIFFRACTION	44	K	186 - 291
45	X-RAY DIFFRACTION	45	L	1 - 98
46	X-RAY DIFFRACTION	46	L	99 - 206
47	X-RAY DIFFRACTION	47	L	207 - 221
48	X-RAY DIFFRACTION	48	L	222 - 294
49	X-RAY DIFFRACTION	49	M	1 - 95
50	X-RAY DIFFRACTION	50	M	96 - 205
51	X-RAY DIFFRACTION	51	M	206 - 221
52	X-RAY DIFFRACTION	52	M	222 - 290
53	X-RAY DIFFRACTION	53	N	1 - 72
54	X-RAY DIFFRACTION	54	N	73 - 117
55	X-RAY DIFFRACTION	55	N	118 - 186
56	X-RAY DIFFRACTION	56	N	187 - 290
57	X-RAY DIFFRACTION	57	O	1 - 95
58	X-RAY DIFFRACTION	58	O	96 - 205
59	X-RAY DIFFRACTION	59	O	206 - 221
60	X-RAY DIFFRACTION	60	O	222 - 290
61	X-RAY DIFFRACTION	61	P	1 - 57
62	X-RAY DIFFRACTION	62	P	58 - 117
63	X-RAY DIFFRACTION	63	P	118 - 184
64	X-RAY DIFFRACTION	64	P	185 - 292