PDB-6d63: The structure of AtzH: a little known member of the atrazine brea...

Basic information

• Entry: Database: PDB / ID: 6d63
• Title: The structure of AtzH: a little known member of the atrazine breakdown pathway
• Components: atzH
• Keywords: UNKNOWN FUNCTION / Atrazine ancillary protein
• Function / homology: AtzH-like / AtzH-like / Nuclear Transport Factor 2; Chain: A, - #50 / NTF2-like domain superfamily / Nuclear Transport Factor 2; Chain: A, / Roll / Alpha Beta / 3-oxopentanedioic acid / Uncharacterized protein
• Biological species: Pseudomonas sp. (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
• Authors: Peat, T.S. / Newman, J. / Scott, C. / Esquirol, L.
• Citation: Journal: PLoS ONE / Year: 2018; Title: A novel decarboxylating amidohydrolase involved in avoiding metabolic dead ends during cyanuric acid catabolism in Pseudomonas sp. strain ADP.; Authors: Esquirol, L. / Peat, T.S. / Wilding, M. / Hartley, C.J. / Newman, J. / Scott, C.

History

Deposition	Apr 19, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 14, 2018	Provider: repository / Type: Initial release
Revision 1.1	Nov 21, 2018	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Oct 4, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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: atzH

B: atzH

C: atzH

D: atzH

E: atzH

F: atzH

G: atzH

H: atzH

I: atzH

J: atzH

K: atzH

L: atzH

hetero molecules

Summary:

• 210 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	210,013	15
Polymers	209,574	12
Non-polymers	438	3
Water	5,188	288

1

A: atzH

B: atzH

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration
• 35.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	35,221	4
Polymers	34,929	2
Non-polymers	292	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3030 Å2
ΔGint	-16 kcal/mol
Surface area	11280 Å2
Method	PISA

2

C: atzH

D: atzH

Summary:

• defined by author&software
• 34.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	34,929	2
Polymers	34,929	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2940 Å2
ΔGint	-16 kcal/mol
Surface area	11230 Å2
Method	PISA

3

E: atzH

F: atzH

Summary:

• defined by author&software
• 34.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	34,929	2
Polymers	34,929	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2870 Å2
ΔGint	-14 kcal/mol
Surface area	11440 Å2
Method	PISA

4

G: atzH

H: atzH

Summary:

• defined by author&software
• 34.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	34,929	2
Polymers	34,929	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2880 Å2
ΔGint	-14 kcal/mol
Surface area	11160 Å2
Method	PISA

5

I: atzH

J: atzH

hetero molecules

Summary:

• defined by author&software
• 35.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	35,075	3
Polymers	34,929	2
Non-polymers	146	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2870 Å2
ΔGint	-16 kcal/mol
Surface area	11450 Å2
Method	PISA

6

K: atzH

L: atzH

Summary:

• defined by author&software
• 34.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	34,929	2
Polymers	34,929	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2950 Å2
ΔGint	-15 kcal/mol
Surface area	11240 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	99.724, 74.656, 103.611
Angle α, β, γ (deg.)	90.00, 96.69, 90.00
Int Tables number	4
Space group name H-M	P1211

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	B
2	12	C
1	13	B
2	13	D
1	14	B
2	14	E
1	15	B
2	15	F
1	16	B
2	16	G
1	17	B
2	17	H
1	18	B
2	18	I
1	19	B
2	19	J
1	20	B
2	20	K
1	21	B
2	21	L
1	22	C
2	22	D
1	23	C
2	23	E
1	24	C
2	24	F
1	25	C
2	25	G
1	26	C
2	26	H
1	27	C
2	27	I
1	28	C
2	28	J
1	29	C
2	29	K
1	30	C
2	30	L
1	31	D
2	31	E
1	32	D
2	32	F
1	33	D
2	33	G
1	34	D
2	34	H
1	35	D
2	35	I
1	36	D
2	36	J
1	37	D
2	37	K
1	38	D
2	38	L
1	39	E
2	39	F
1	40	E
2	40	G
1	41	E
2	41	H
1	42	E
2	42	I
1	43	E
2	43	J
1	44	E
2	44	K
1	45	E
2	45	L
1	46	F
2	46	G
1	47	F
2	47	H
1	48	F
2	48	I
1	49	F
2	49	J
1	50	F
2	50	K
1	51	F
2	51	L
1	52	G
2	52	H
1	53	G
2	53	I
1	54	G
2	54	J
1	55	G
2	55	K
1	56	G
2	56	L
1	57	H
2	57	I
1	58	H
2	58	J
1	59	H
2	59	K
1	60	H
2	60	L
1	61	I
2	61	J
1	62	I
2	62	K
1	63	I
2	63	L
1	64	J
2	64	K
1	65	J
2	65	L
1	66	K
2	66	L

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	GLU	GLU	ALA	ALA	A	A	3 - 128	25 - 150
2	1	GLU	GLU	ALA	ALA	B	B	3 - 128	25 - 150
1	2	GLU	GLU	LEU	LEU	A	A	3 - 129	25 - 151
2	2	GLU	GLU	LEU	LEU	C	C	3 - 129	25 - 151
1	3	MET	MET	ALA	ALA	A	A	4 - 128	26 - 150
2	3	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
1	4	MET	MET	LEU	LEU	A	A	4 - 129	26 - 151
2	4	MET	MET	LEU	LEU	E	E	4 - 129	26 - 151
1	5	GLU	GLU	LEU	LEU	A	A	3 - 129	25 - 151
2	5	GLU	GLU	LEU	LEU	F	F	3 - 129	25 - 151
1	6	MET	MET	LEU	LEU	A	A	4 - 129	26 - 151
2	6	MET	MET	LEU	LEU	G	G	4 - 129	26 - 151
1	7	GLU	GLU	ALA	ALA	A	A	3 - 128	25 - 150
2	7	GLU	GLU	ALA	ALA	H	H	3 - 128	25 - 150
1	8	MET	MET	LEU	LEU	A	A	4 - 129	26 - 151
2	8	MET	MET	LEU	LEU	I	I	4 - 129	26 - 151
1	9	GLU	GLU	ALA	ALA	A	A	3 - 128	25 - 150
2	9	GLU	GLU	ALA	ALA	J	J	3 - 128	25 - 150
1	10	MET	MET	LEU	LEU	A	A	4 - 129	26 - 151
2	10	MET	MET	LEU	LEU	K	K	4 - 129	26 - 151
1	11	GLU	GLU	LEU	LEU	A	A	3 - 129	25 - 151
2	11	GLU	GLU	LEU	LEU	L	L	3 - 129	25 - 151
1	12	LEU	LEU	LEU	LEU	B	B	2 - 129	24 - 151
2	12	LEU	LEU	LEU	LEU	C	C	2 - 129	24 - 151
1	13	MET	MET	ALA	ALA	B	B	4 - 128	26 - 150
2	13	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
1	14	MET	MET	LEU	LEU	B	B	4 - 129	26 - 151
2	14	MET	MET	LEU	LEU	E	E	4 - 129	26 - 151
1	15	GLU	GLU	LEU	LEU	B	B	3 - 129	25 - 151
2	15	GLU	GLU	LEU	LEU	F	F	3 - 129	25 - 151
1	16	MET	MET	LEU	LEU	B	B	4 - 129	26 - 151
2	16	MET	MET	LEU	LEU	G	G	4 - 129	26 - 151
1	17	LEU	LEU	ALA	ALA	B	B	2 - 128	24 - 150
2	17	LEU	LEU	ALA	ALA	H	H	2 - 128	24 - 150
1	18	MET	MET	LEU	LEU	B	B	4 - 129	26 - 151
2	18	MET	MET	LEU	LEU	I	I	4 - 129	26 - 151
1	19	LEU	LEU	ALA	ALA	B	B	2 - 128	24 - 150
2	19	LEU	LEU	ALA	ALA	J	J	2 - 128	24 - 150
1	20	MET	MET	LEU	LEU	B	B	4 - 129	26 - 151
2	20	MET	MET	LEU	LEU	K	K	4 - 129	26 - 151
1	21	LEU	LEU	LEU	LEU	B	B	2 - 129	24 - 151
2	21	LEU	LEU	LEU	LEU	L	L	2 - 129	24 - 151
1	22	MET	MET	ALA	ALA	C	C	4 - 128	26 - 150
2	22	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
1	23	MET	MET	LEU	LEU	C	C	4 - 129	26 - 151
2	23	MET	MET	LEU	LEU	E	E	4 - 129	26 - 151
1	24	GLU	GLU	ALA	ALA	C	C	3 - 128	25 - 150
2	24	GLU	GLU	ALA	ALA	F	F	3 - 128	25 - 150
1	25	MET	MET	LEU	LEU	C	C	4 - 129	26 - 151
2	25	MET	MET	LEU	LEU	G	G	4 - 129	26 - 151
1	26	MET	MET	ALA	ALA	C	C	1 - 128	23 - 150
2	26	MET	MET	ALA	ALA	H	H	1 - 128	23 - 150
1	27	MET	MET	ALA	ALA	C	C	4 - 128	26 - 150
2	27	MET	MET	ALA	ALA	I	I	4 - 128	26 - 150
1	28	LEU	LEU	LEU	LEU	C	C	2 - 129	24 - 151
2	28	LEU	LEU	LEU	LEU	J	J	2 - 129	24 - 151
1	29	MET	MET	ALA	ALA	C	C	4 - 128	26 - 150
2	29	MET	MET	ALA	ALA	K	K	4 - 128	26 - 150
1	30	LEU	LEU	LEU	LEU	C	C	2 - 129	24 - 151
2	30	LEU	LEU	LEU	LEU	L	L	2 - 129	24 - 151
1	31	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
2	31	MET	MET	ALA	ALA	E	E	4 - 128	26 - 150
1	32	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
2	32	MET	MET	ALA	ALA	F	F	4 - 128	26 - 150
1	33	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
2	33	MET	MET	ALA	ALA	G	G	4 - 128	26 - 150
1	34	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
2	34	MET	MET	ALA	ALA	H	H	4 - 128	26 - 150
1	35	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
2	35	MET	MET	ALA	ALA	I	I	4 - 128	26 - 150
1	36	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
2	36	MET	MET	ALA	ALA	J	J	4 - 128	26 - 150
1	37	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
2	37	MET	MET	ALA	ALA	K	K	4 - 128	26 - 150
1	38	MET	MET	ALA	ALA	D	D	4 - 128	26 - 150
2	38	MET	MET	ALA	ALA	L	L	4 - 128	26 - 150
1	39	MET	MET	LEU	LEU	E	E	4 - 129	26 - 151
2	39	MET	MET	LEU	LEU	F	F	4 - 129	26 - 151
1	40	MET	MET	LEU	LEU	E	E	4 - 129	26 - 151
2	40	MET	MET	LEU	LEU	G	G	4 - 129	26 - 151
1	41	MET	MET	ILE	ILE	E	E	4 - 127	26 - 149
2	41	MET	MET	ILE	ILE	H	H	4 - 127	26 - 149
1	42	MET	MET	LEU	LEU	E	E	4 - 129	26 - 151
2	42	MET	MET	LEU	LEU	I	I	4 - 129	26 - 151
1	43	MET	MET	LEU	LEU	E	E	4 - 129	26 - 151
2	43	MET	MET	LEU	LEU	J	J	4 - 129	26 - 151
1	44	MET	MET	LEU	LEU	E	E	4 - 129	26 - 151
2	44	MET	MET	LEU	LEU	K	K	4 - 129	26 - 151
1	45	MET	MET	LEU	LEU	E	E	4 - 129	26 - 151
2	45	MET	MET	LEU	LEU	L	L	4 - 129	26 - 151
1	46	MET	MET	LEU	LEU	F	F	4 - 129	26 - 151
2	46	MET	MET	LEU	LEU	G	G	4 - 129	26 - 151
1	47	GLU	GLU	ALA	ALA	F	F	3 - 128	25 - 150
2	47	GLU	GLU	ALA	ALA	H	H	3 - 128	25 - 150
1	48	MET	MET	ALA	ALA	F	F	4 - 128	26 - 150
2	48	MET	MET	ALA	ALA	I	I	4 - 128	26 - 150
1	49	GLU	GLU	PRO	PRO	F	F	3 - 130	25 - 152
2	49	GLU	GLU	PRO	PRO	J	J	3 - 130	25 - 152
1	50	MET	MET	LEU	LEU	F	F	4 - 129	26 - 151
2	50	MET	MET	LEU	LEU	K	K	4 - 129	26 - 151
1	51	GLU	GLU	LEU	LEU	F	F	3 - 129	25 - 151
2	51	GLU	GLU	LEU	LEU	L	L	3 - 129	25 - 151
1	52	MET	MET	ALA	ALA	G	G	4 - 128	26 - 150
2	52	MET	MET	ALA	ALA	H	H	4 - 128	26 - 150
1	53	MET	MET	LEU	LEU	G	G	4 - 129	26 - 151
2	53	MET	MET	LEU	LEU	I	I	4 - 129	26 - 151
1	54	MET	MET	LEU	LEU	G	G	4 - 129	26 - 151
2	54	MET	MET	LEU	LEU	J	J	4 - 129	26 - 151
1	55	MET	MET	LEU	LEU	G	G	4 - 129	26 - 151
2	55	MET	MET	LEU	LEU	K	K	4 - 129	26 - 151
1	56	MET	MET	LEU	LEU	G	G	4 - 129	26 - 151
2	56	MET	MET	LEU	LEU	L	L	4 - 129	26 - 151
1	57	MET	MET	ALA	ALA	H	H	4 - 128	26 - 150
2	57	MET	MET	ALA	ALA	I	I	4 - 128	26 - 150
1	58	LEU	LEU	ALA	ALA	H	H	2 - 128	24 - 150
2	58	LEU	LEU	ALA	ALA	J	J	2 - 128	24 - 150
1	59	MET	MET	ALA	ALA	H	H	4 - 128	26 - 150
2	59	MET	MET	ALA	ALA	K	K	4 - 128	26 - 150
1	60	LEU	LEU	ALA	ALA	H	H	2 - 128	24 - 150
2	60	LEU	LEU	ALA	ALA	L	L	2 - 128	24 - 150
1	61	MET	MET	LEU	LEU	I	I	4 - 129	26 - 151
2	61	MET	MET	LEU	LEU	J	J	4 - 129	26 - 151
1	62	MET	MET	LEU	LEU	I	I	4 - 129	26 - 151
2	62	MET	MET	LEU	LEU	K	K	4 - 129	26 - 151
1	63	MET	MET	LEU	LEU	I	I	4 - 129	26 - 151
2	63	MET	MET	LEU	LEU	L	L	4 - 129	26 - 151
1	64	MET	MET	LEU	LEU	J	J	4 - 129	26 - 151
2	64	MET	MET	LEU	LEU	K	K	4 - 129	26 - 151
1	65	LEU	LEU	LEU	LEU	J	J	2 - 129	24 - 151
2	65	LEU	LEU	LEU	LEU	L	L	2 - 129	24 - 151
1	66	MET	MET	ALA	ALA	K	K	4 - 128	26 - 150
2	66	MET	MET	ALA	ALA	L	L	4 - 128	26 - 150

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

Components

#1: Protein

A B C D E F G H I J K L
atzH

Details:

Mass: 17464.541 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas sp. (strain ADP) (bacteria)
Strain: ADP / Gene: AOX63_31670 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A0V8SMU2

#2: Chemical

A-201 B-201 J-201 ChemComp-6JN / 3-oxopentanedioic acid

Details:

Mass: 146.098 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₅H₆O₅

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 288 / 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 grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5 ; Details: Protein was at 4 mg/mL and added in equal volume (150 plus 150 nL) to reservoir in sitting drops at 20 C. Reservoir contained 20% PEG 3350 and 0.2 M diammonium tartrate

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.95372 Å
• Detector: Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 2, 2018
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.95372 Å / Relative weight: 1
• Reflection: Resolution: 2.3→50.1 Å / Num. obs: 67480 / % possible obs: 100 % / Redundancy: 6.9 % / CC_1/2: 0.986 / R_merge(I) obs: 0.267 / R_pim(I) all: 0.109 / Net I/σ(I): 6.6
• Reflection shell: Resolution: 2.3→2.35 Å / Redundancy: 7.1 % / R_merge(I) obs: 1.402 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 4520 / CC_1/2: 0.761 / R_pim(I) all: 0.561 / % possible all: 100

Processing

Software

Name	Version	Classification
REFMAC	5.8.0218	refinement
DIALS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 6bju

6bju

Resolution: 2.3→50.1 Å / Cor.coef. F_o:F_c: 0.9 / Cor.coef. F_o:F_c free: 0.867 / SU B: 11.066 / SU ML: 0.262 / Cross valid method: THROUGHOUT / ESU R: 0.501 / ESU R Free: 0.289 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.28608	3196	4.7 %	RANDOM
Rwork	0.24886	-	-	-
obs	0.25062	64253	99.97 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 25.252 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-2.17 Å2	0 Å2	0.41 Å2
2-	-	-3.37 Å2	-0 Å2
3-	-	-	5.29 Å2

Refinement step

Cycle: 1 / Resolution: 2.3→50.1 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11625	0	30	288	11943

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.019	11969
X-RAY DIFFRACTION	r_bond_other_d	0.003	0.02	10765
X-RAY DIFFRACTION	r_angle_refined_deg	1.363	1.915	16289
X-RAY DIFFRACTION	r_angle_other_deg	0.787	3	24638
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.332	5	1458
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.989	22.658	587
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.245	15	1851
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.679	15	115
X-RAY DIFFRACTION	r_chiral_restr	0.09	0.2	1854
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	13466
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2741
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	1.807	2.565	5886
X-RAY DIFFRACTION	r_mcbond_other	1.807	2.564	5885
X-RAY DIFFRACTION	r_mcangle_it	3.098	3.817	7326
X-RAY DIFFRACTION	r_mcangle_other	3.097	3.817	7327
X-RAY DIFFRACTION	r_scbond_it	1.639	2.644	6083
X-RAY DIFFRACTION	r_scbond_other	1.639	2.644	6084
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.751	3.904	8964
X-RAY DIFFRACTION	r_long_range_B_refined	6.721	45.954	48423
X-RAY DIFFRACTION	r_long_range_B_other	6.721	45.954	48424
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	3850	0.11
1	2	B	3850	0.11
2	1	A	3726	0.12
2	2	C	3726	0.12
3	1	A	3644	0.09
3	2	D	3644	0.09
4	1	A	3717	0.09
4	2	E	3717	0.09
5	1	A	3885	0.09
5	2	F	3885	0.09
6	1	A	3514	0.09
6	2	G	3514	0.09
7	1	A	3670	0.1
7	2	H	3670	0.1
8	1	A	3740	0.12
8	2	I	3740	0.12
9	1	A	3938	0.1
9	2	J	3938	0.1
10	1	A	3792	0.09
10	2	K	3792	0.09
11	1	A	3696	0.09
11	2	L	3696	0.09
12	1	B	3801	0.11
12	2	C	3801	0.11
13	1	B	3598	0.1
13	2	D	3598	0.1
14	1	B	3730	0.09
14	2	E	3730	0.09
15	1	B	3798	0.09
15	2	F	3798	0.09
16	1	B	3473	0.11
16	2	G	3473	0.11
17	1	B	3723	0.1
17	2	H	3723	0.1
18	1	B	3786	0.11
18	2	I	3786	0.11
19	1	B	3880	0.11
19	2	J	3880	0.11
20	1	B	3674	0.11
20	2	K	3674	0.11
21	1	B	3760	0.08
21	2	L	3760	0.08
22	1	C	3548	0.12
22	2	D	3548	0.12
23	1	C	3646	0.1
23	2	E	3646	0.1
24	1	C	3686	0.11
24	2	F	3686	0.11
25	1	C	3429	0.1
25	2	G	3429	0.1
26	1	C	3725	0.09
26	2	H	3725	0.09
27	1	C	3637	0.12
27	2	I	3637	0.12
28	1	C	3788	0.12
28	2	J	3788	0.12
29	1	C	3613	0.12
29	2	K	3613	0.12
30	1	C	3662	0.11
30	2	L	3662	0.11
31	1	D	3589	0.1
31	2	E	3589	0.1
32	1	D	3552	0.11
32	2	F	3552	0.11
33	1	D	3452	0.09
33	2	G	3452	0.09
34	1	D	3528	0.11
34	2	H	3528	0.11
35	1	D	3565	0.12
35	2	I	3565	0.12
36	1	D	3590	0.1
36	2	J	3590	0.1
37	1	D	3569	0.1
37	2	K	3569	0.1
38	1	D	3534	0.1
38	2	L	3534	0.1
39	1	E	3694	0.09
39	2	F	3694	0.09
40	1	E	3502	0.09
40	2	G	3502	0.09
41	1	E	3627	0.09
41	2	H	3627	0.09
42	1	E	3768	0.1
42	2	I	3768	0.1
43	1	E	3740	0.09
43	2	J	3740	0.09
44	1	E	3663	0.1
44	2	K	3663	0.1
45	1	E	3663	0.08
45	2	L	3663	0.08
46	1	F	3454	0.1
46	2	G	3454	0.1
47	1	F	3702	0.09
47	2	H	3702	0.09
48	1	F	3726	0.11
48	2	I	3726	0.11
49	1	F	4010	0.07
49	2	J	4010	0.07
50	1	F	3730	0.1
50	2	K	3730	0.1
51	1	F	3728	0.08
51	2	L	3728	0.08
52	1	G	3406	0.1
52	2	H	3406	0.1
53	1	G	3413	0.11
53	2	I	3413	0.11
54	1	G	3451	0.1
54	2	J	3451	0.1
55	1	G	3486	0.08
55	2	K	3486	0.08
56	1	G	3394	0.1
56	2	L	3394	0.1
57	1	H	3586	0.11
57	2	I	3586	0.11
58	1	H	3705	0.09
58	2	J	3705	0.09
59	1	H	3559	0.11
59	2	K	3559	0.11
60	1	H	3589	0.09
60	2	L	3589	0.09
61	1	I	3767	0.12
61	2	J	3767	0.12
62	1	I	3688	0.11
62	2	K	3688	0.11
63	1	I	3668	0.1
63	2	L	3668	0.1
64	1	J	3774	0.1
64	2	K	3774	0.1
65	1	J	3772	0.09
65	2	L	3772	0.09
66	1	K	3638	0.1
66	2	L	3638	0.1

LS refinement shell

Resolution: 2.3→2.36 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.339	247	-
Rwork	0.301	4709	-
obs	-	-	99.98 %