PDB-9t05: X-ray structure of the adduct formed by dirhodium tetraacetate wi...

ID or keywords:

Entry

Database: PDB / ID: 9t05

Title

X-ray structure of the adduct formed by dirhodium tetraacetate with a C-phycocyanin

Components

(C-phycocyanin ...) x 2

Keywords

PHOTOSYNTHESIS / dirhodium compounds / paddlewheel dimetallic complexes / metal-protein adducts / metallodrugs / protein metalation

Function / homology

Function and homology information

phycobilisome / chloroplast thylakoid membrane / photosynthesis
Similarity search - Function

Biological species

Galdieria phlegrea (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.169 Å

Authors

Merlino, A. / Ferraro, G.

Funding support

Italy, 1items

Citation

Journal: Int J Mol Sci / Year: 2025
Title: Coordination of a Dirhodium(II) Center to Methionine and Cysteine Side Chains: Evidence from X-Ray Structure of the Adduct Formed by Dirhodium Tetraacetate with a C-Phycocyanin.
Authors: Ferraro, G. / Imbimbo, P. / Troisi, R. / Monti, D.M. / Merlino, A.

History

Deposition	Oct 16, 2025	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 17, 2025	Provider: repository / Type: Initial release
Revision 1.1	Dec 24, 2025	Group: Database references / Category: citation Item: _citation.page_first / _citation.pdbx_database_id_PubMed / _citation.title

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9t05.cif.gz	428.2 KB	Display	PDBx/mmCIF format
PDB format	pdb9t05.ent.gz		Display	PDB format
PDBx/mmJSON format	9t05.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/t0/9t05 ftp://data.pdbj.org/pub/pdb/validation_reports/t0/9t05	HTTPS FTP

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Related structure data

Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

AAA: C-phycocyanin alpha subunit

BBB: C-phycocyanin beta chain

CCC: C-phycocyanin alpha subunit

DDD: C-phycocyanin beta chain

EEE: C-phycocyanin alpha subunit

FFF: C-phycocyanin beta chain

GGG: C-phycocyanin alpha subunit

HHH: C-phycocyanin beta chain

III: C-phycocyanin alpha subunit

JJJ: C-phycocyanin beta chain

KKK: C-phycocyanin alpha subunit

LLL: C-phycocyanin beta chain

hetero molecules

230 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	60.586, 188.500, 207.212
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P22₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-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	1	MET	MET	SER	SER	AAA	A	1 - 162	1 - 162
2	2	1	MET	MET	SER	SER	CCC	C	1 - 162	1 - 162
3	3	2	MET	MET	SER	SER	AAA	A	1 - 162	1 - 162
4	4	2	MET	MET	SER	SER	EEE	E	1 - 162	1 - 162
5	5	3	MET	MET	SER	SER	AAA	A	1 - 162	1 - 162
6	6	3	MET	MET	SER	SER	GGG	G	1 - 162	1 - 162
7	7	4	MET	MET	SER	SER	AAA	A	1 - 162	1 - 162
8	8	4	MET	MET	SER	SER	III	I	1 - 162	1 - 162
9	9	5	MET	MET	SER	SER	AAA	A	1 - 162	1 - 162
10	10	5	MET	MET	SER	SER	KKK	K	1 - 162	1 - 162
11	11	6	MET	MET	GLY	GLY	BBB	B	1 - 71	1 - 71
12	12	6	MET	MET	GLY	GLY	DDD	D	1 - 71	1 - 71
13	13	7	MET	MET	GLY	GLY	BBB	B	1 - 71	1 - 71
14	14	7	MET	MET	GLY	GLY	FFF	F	1 - 71	1 - 71
15	15	8	MET	MET	GLY	GLY	BBB	B	1 - 71	1 - 71
16	16	8	MET	MET	GLY	GLY	HHH	H	1 - 71	1 - 71
17	17	9	MET	MET	GLY	GLY	BBB	B	1 - 71	1 - 71
18	18	9	MET	MET	GLY	GLY	JJJ	J	1 - 71	1 - 71
19	19	10	MET	MET	GLY	GLY	BBB	B	1 - 71	1 - 71
20	20	10	MET	MET	GLY	GLY	LLL	L	1 - 71	1 - 71
21	21	11	ALA	ALA	VAL	VAL	BBB	B	74 - 172	74 - 172
22	22	11	ALA	ALA	VAL	VAL	DDD	D	74 - 172	74 - 172
23	23	12	ALA	ALA	VAL	VAL	BBB	B	74 - 172	74 - 172
24	24	12	ALA	ALA	VAL	VAL	FFF	F	74 - 172	74 - 172
25	25	13	ALA	ALA	VAL	VAL	BBB	B	74 - 172	74 - 172
26	26	13	ALA	ALA	VAL	VAL	HHH	H	74 - 172	74 - 172
27	27	14	ALA	ALA	VAL	VAL	BBB	B	74 - 172	74 - 172
28	28	14	ALA	ALA	VAL	VAL	JJJ	J	74 - 172	74 - 172
29	29	15	ALA	ALA	VAL	VAL	BBB	B	74 - 172	74 - 172
30	30	15	ALA	ALA	VAL	VAL	LLL	L	74 - 172	74 - 172
31	31	16	MET	MET	SER	SER	CCC	C	1 - 162	1 - 162
32	32	16	MET	MET	SER	SER	EEE	E	1 - 162	1 - 162
33	33	17	MET	MET	SER	SER	CCC	C	1 - 162	1 - 162
34	34	17	MET	MET	SER	SER	GGG	G	1 - 162	1 - 162
35	35	18	MET	MET	SER	SER	CCC	C	1 - 162	1 - 162
36	36	18	MET	MET	SER	SER	III	I	1 - 162	1 - 162
37	37	19	MET	MET	SER	SER	CCC	C	1 - 162	1 - 162
38	38	19	MET	MET	SER	SER	KKK	K	1 - 162	1 - 162
39	39	20	MET	MET	GLY	GLY	DDD	D	1 - 71	1 - 71
40	40	20	MET	MET	GLY	GLY	FFF	F	1 - 71	1 - 71
41	41	21	MET	MET	GLY	GLY	DDD	D	1 - 71	1 - 71
42	42	21	MET	MET	GLY	GLY	HHH	H	1 - 71	1 - 71
43	43	22	MET	MET	GLY	GLY	DDD	D	1 - 71	1 - 71
44	44	22	MET	MET	GLY	GLY	JJJ	J	1 - 71	1 - 71
45	45	23	MET	MET	GLY	GLY	DDD	D	1 - 71	1 - 71
46	46	23	MET	MET	GLY	GLY	LLL	L	1 - 71	1 - 71
47	47	24	ALA	ALA	VAL	VAL	DDD	D	74 - 172	74 - 172
48	48	24	ALA	ALA	VAL	VAL	FFF	F	74 - 172	74 - 172
49	49	25	ALA	ALA	VAL	VAL	DDD	D	74 - 172	74 - 172
50	50	25	ALA	ALA	VAL	VAL	HHH	H	74 - 172	74 - 172
51	51	26	ALA	ALA	VAL	VAL	DDD	D	74 - 172	74 - 172
52	52	26	ALA	ALA	VAL	VAL	JJJ	J	74 - 172	74 - 172
53	53	27	ALA	ALA	VAL	VAL	DDD	D	74 - 172	74 - 172
54	54	27	ALA	ALA	VAL	VAL	LLL	L	74 - 172	74 - 172
55	55	28	MET	MET	SER	SER	EEE	E	1 - 162	1 - 162
56	56	28	MET	MET	SER	SER	GGG	G	1 - 162	1 - 162
57	57	29	MET	MET	SER	SER	EEE	E	1 - 162	1 - 162
58	58	29	MET	MET	SER	SER	III	I	1 - 162	1 - 162
59	59	30	MET	MET	SER	SER	EEE	E	1 - 162	1 - 162
60	60	30	MET	MET	SER	SER	KKK	K	1 - 162	1 - 162
61	61	31	MET	MET	GLY	GLY	FFF	F	1 - 71	1 - 71
62	62	31	MET	MET	GLY	GLY	HHH	H	1 - 71	1 - 71
63	63	32	MET	MET	GLY	GLY	FFF	F	1 - 71	1 - 71
64	64	32	MET	MET	GLY	GLY	JJJ	J	1 - 71	1 - 71
65	65	33	MET	MET	GLY	GLY	FFF	F	1 - 71	1 - 71
66	66	33	MET	MET	GLY	GLY	LLL	L	1 - 71	1 - 71
67	67	34	ALA	ALA	VAL	VAL	FFF	F	74 - 172	74 - 172
68	68	34	ALA	ALA	VAL	VAL	HHH	H	74 - 172	74 - 172
69	69	35	ALA	ALA	VAL	VAL	FFF	F	74 - 172	74 - 172
70	70	35	ALA	ALA	VAL	VAL	JJJ	J	74 - 172	74 - 172
71	71	36	ALA	ALA	VAL	VAL	FFF	F	74 - 172	74 - 172
72	72	36	ALA	ALA	VAL	VAL	LLL	L	74 - 172	74 - 172
73	73	37	MET	MET	SER	SER	GGG	G	1 - 162	1 - 162
74	74	37	MET	MET	SER	SER	III	I	1 - 162	1 - 162
75	75	38	MET	MET	SER	SER	GGG	G	1 - 162	1 - 162
76	76	38	MET	MET	SER	SER	KKK	K	1 - 162	1 - 162
77	77	39	MET	MET	GLY	GLY	HHH	H	1 - 71	1 - 71
78	78	39	MET	MET	GLY	GLY	JJJ	J	1 - 71	1 - 71
79	79	40	MET	MET	GLY	GLY	HHH	H	1 - 71	1 - 71
80	80	40	MET	MET	GLY	GLY	LLL	L	1 - 71	1 - 71
81	81	41	ALA	ALA	VAL	VAL	HHH	H	74 - 172	74 - 172
82	82	41	ALA	ALA	VAL	VAL	JJJ	J	74 - 172	74 - 172
83	83	42	ALA	ALA	VAL	VAL	HHH	H	74 - 172	74 - 172
84	84	42	ALA	ALA	VAL	VAL	LLL	L	74 - 172	74 - 172
85	85	43	MET	MET	SER	SER	III	I	1 - 162	1 - 162
86	86	43	MET	MET	SER	SER	KKK	K	1 - 162	1 - 162
87	87	44	MET	MET	GLY	GLY	JJJ	J	1 - 71	1 - 71
88	88	44	MET	MET	GLY	GLY	LLL	L	1 - 71	1 - 71
89	89	45	ALA	ALA	VAL	VAL	JJJ	J	74 - 172	74 - 172
90	90	45	ALA	ALA	VAL	VAL	LLL	L	74 - 172	74 - 172

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56
29	Local NCS retraints between domains: 57 58
30	Local NCS retraints between domains: 59 60
31	Local NCS retraints between domains: 61 62
32	Local NCS retraints between domains: 63 64
33	Local NCS retraints between domains: 65 66
34	Local NCS retraints between domains: 67 68
35	Local NCS retraints between domains: 69 70
36	Local NCS retraints between domains: 71 72
37	Local NCS retraints between domains: 73 74
38	Local NCS retraints between domains: 75 76
39	Local NCS retraints between domains: 77 78
40	Local NCS retraints between domains: 79 80
41	Local NCS retraints between domains: 81 82
42	Local NCS retraints between domains: 83 84
43	Local NCS retraints between domains: 85 86
44	Local NCS retraints between domains: 87 88
45	Local NCS retraints between domains: 89 90

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C-phycocyanin ... , 2 types, 12 molecules AAACCCEEEGGGIIIKKKBBBDDDFFFHHHJJJLLL

#1: Protein	C-phycocyanin alpha subunit Mass: 17260.398 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Source: (natural) Galdieria phlegrea (eukaryote) / References: UniProt: O19910
#2: Protein	C-phycocyanin beta chain Mass: 18317.707 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Source: (natural) Galdieria phlegrea (eukaryote) / References: UniProt: O19909

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Non-polymers , 4 types, 528 molecules

#3: Chemical	ChemComp-CYC / PHYCOCYANOBILIN Mass: 588.694 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: C₃₃H₄₀N₄O₆
#4: Chemical	ChemComp-A1JTN / dirhodium tetraacetate Mass: 441.987 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₈H₁₂O₈Rh₂ / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₃O₂
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 495 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.78 Å³/Da / Density % sol: 55.76 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 0.1-0.2 M magnesium chloride 0.1 M hepes buffer pH 6.5 9-10% PEG4k

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9537 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jan 24, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9537 Å / Relative weight: 1
Reflection	Resolution: 2.169→188.5 Å / Num. obs: 102759 / % possible obs: 94.2 % / Redundancy: 12.9 % / CC_1/2: 0.996 / R_merge(I) obs: 0.34 / R_pim(I) all: 0.1 / Net I/σ(I): 6.6
Reflection shell	Resolution: 2.17→2.31 Å / Redundancy: 11.6 % / R_merge(I) obs: 2.13 / Num. unique obs: 5138 / CC_1/2: 0.564 / R_pim(I) all: 0.656 / % possible all: 63.6

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
autoPROC		data reduction
autoPROC		data scaling
REFMAC		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.169→139.827 Å / Cor.coef. F_o:F_c: 0.921 / Cor.coef. F_o:F_c free: 0.897 / SU B: 8.695 / SU ML: 0.21 / Cross valid method: FREE R-VALUE / ESU R: 0.386 / ESU R Free: 0.256
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2633	5000	4.866 %
R_work	0.2267	97759	-
all	0.228	-	-
obs	-	102759	81.157 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 35.727 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.71 Å²	0 Å²	0 Å²
2-	-	-0.398 Å²	-0 Å²
3-	-	-	-0.312 Å²

Refinement step

Cycle: LAST / Resolution: 2.169→139.827 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14826	0	947	508	16281

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.013	16288
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.015	15241
X-RAY DIFFRACTION	r_ext_dist_refined_d	0.211	0.01	12
X-RAY DIFFRACTION	r_angle_refined_deg	1.729	1.695	22219
X-RAY DIFFRACTION	r_angle_other_deg	1.32	1.582	34872
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.356	5	2030
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.394	20.174	863
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.378	15	2495
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.315	15	116
X-RAY DIFFRACTION	r_chiral_restr	0.066	0.2	2167
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	19398
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	3682
X-RAY DIFFRACTION	r_nbd_refined	0.223	0.2	4005
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.192	0.2	14054
X-RAY DIFFRACTION	r_nbtor_refined	0.157	0.2	7883
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.085	0.2	6827
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.187	0.2	611
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.06	0.2	4
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.116	0.2	10
X-RAY DIFFRACTION	r_nbd_other	0.253	0.2	52
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.178	0.2	8
X-RAY DIFFRACTION	r_mcbond_it	3.004	3.686	8132
X-RAY DIFFRACTION	r_mcbond_other	3.004	3.685	8129
X-RAY DIFFRACTION	r_mcangle_it	4.405	5.521	10148
X-RAY DIFFRACTION	r_mcangle_other	4.404	5.522	10149
X-RAY DIFFRACTION	r_scbond_it	3.452	3.931	8156
X-RAY DIFFRACTION	r_scbond_other	3.405	3.927	8019
X-RAY DIFFRACTION	r_scangle_it	5.255	5.764	12077
X-RAY DIFFRACTION	r_scangle_other	5.283	5.755	11832
X-RAY DIFFRACTION	r_lrange_it	6.733	44.021	18602
X-RAY DIFFRACTION	r_lrange_other	6.751	44.16	18361
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.057	0.05	5157
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.047	0.05	5191
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.044	0.05	5164
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.045	0.05	5195
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.055	0.05	5135
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.044	0.05	2016
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.05	0.05	2014
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.047	0.05	2022
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.046	0.05	2016
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.062	0.05	1997
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.026	0.05	3019
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.041	0.05	3012
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.046	0.05	3015
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.039	0.05	3012
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.051	0.05	3001
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.053	0.05	5147
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.051	0.05	5149
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.057	0.05	5154
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.06	0.05	5121
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.035	0.05	2034
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.048	0.05	2033
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.044	0.05	2029
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.06	0.05	2012
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.037	0.05	3013
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.042	0.05	3012
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.035	0.05	3005
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.054	0.05	2989
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.044	0.05	5218
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.047	0.05	5256
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.055	0.05	5184
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.039	0.05	1999
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.043	0.05	1994
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.063	0.05	1972
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.036	0.05	3017
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.042	0.05	3012
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.05	0.05	2997
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.034	0.05	5274
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.051	0.05	5237
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.023	0.05	2001
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.06	0.05	1977
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.045	0.05	3013
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.062	0.05	2991
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.055	0.05	5196
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.06	0.05	2007
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.061	0.05	3022

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	AAA	X-RAY DIFFRACTION	Local ncs	0.05703	0.05009
1	2	CCC	X-RAY DIFFRACTION	Local ncs	0.05703	0.05009
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.04705	0.05009
2	4	EEE	X-RAY DIFFRACTION	Local ncs	0.04705	0.05009
3	5	AAA	X-RAY DIFFRACTION	Local ncs	0.04375	0.05009
3	6	GGG	X-RAY DIFFRACTION	Local ncs	0.04375	0.05009
4	7	AAA	X-RAY DIFFRACTION	Local ncs	0.04511	0.05009
4	8	III	X-RAY DIFFRACTION	Local ncs	0.04511	0.05009
5	9	AAA	X-RAY DIFFRACTION	Local ncs	0.05548	0.05009
5	10	KKK	X-RAY DIFFRACTION	Local ncs	0.05548	0.05009
6	11	BBB	X-RAY DIFFRACTION	Local ncs	0.04396	0.05007
6	12	DDD	X-RAY DIFFRACTION	Local ncs	0.04396	0.05007
7	13	BBB	X-RAY DIFFRACTION	Local ncs	0.04981	0.05007
7	14	FFF	X-RAY DIFFRACTION	Local ncs	0.04981	0.05007
8	15	BBB	X-RAY DIFFRACTION	Local ncs	0.04652	0.05007
8	16	HHH	X-RAY DIFFRACTION	Local ncs	0.04652	0.05007
9	17	BBB	X-RAY DIFFRACTION	Local ncs	0.04563	0.05007
9	18	JJJ	X-RAY DIFFRACTION	Local ncs	0.04563	0.05007
10	19	BBB	X-RAY DIFFRACTION	Local ncs	0.06197	0.05007
10	20	LLL	X-RAY DIFFRACTION	Local ncs	0.06197	0.05007
11	21	BBB	X-RAY DIFFRACTION	Local ncs	0.0263	0.05008
11	22	DDD	X-RAY DIFFRACTION	Local ncs	0.0263	0.05008
12	23	BBB	X-RAY DIFFRACTION	Local ncs	0.04065	0.05008
12	24	FFF	X-RAY DIFFRACTION	Local ncs	0.04065	0.05008
13	25	BBB	X-RAY DIFFRACTION	Local ncs	0.04627	0.05009
13	26	HHH	X-RAY DIFFRACTION	Local ncs	0.04627	0.05009
14	27	BBB	X-RAY DIFFRACTION	Local ncs	0.03916	0.05008
14	28	JJJ	X-RAY DIFFRACTION	Local ncs	0.03916	0.05008
15	29	BBB	X-RAY DIFFRACTION	Local ncs	0.05081	0.05008
15	30	LLL	X-RAY DIFFRACTION	Local ncs	0.05081	0.05008
16	31	CCC	X-RAY DIFFRACTION	Local ncs	0.05282	0.05009
16	32	EEE	X-RAY DIFFRACTION	Local ncs	0.05282	0.05009
17	33	CCC	X-RAY DIFFRACTION	Local ncs	0.05118	0.05009
17	34	GGG	X-RAY DIFFRACTION	Local ncs	0.05118	0.05009
18	35	CCC	X-RAY DIFFRACTION	Local ncs	0.05679	0.05009
18	36	III	X-RAY DIFFRACTION	Local ncs	0.05679	0.05009
19	37	CCC	X-RAY DIFFRACTION	Local ncs	0.05982	0.05009
19	38	KKK	X-RAY DIFFRACTION	Local ncs	0.05982	0.05009
20	39	DDD	X-RAY DIFFRACTION	Local ncs	0.03509	0.05007
20	40	FFF	X-RAY DIFFRACTION	Local ncs	0.03509	0.05007
21	41	DDD	X-RAY DIFFRACTION	Local ncs	0.04841	0.05007
21	42	HHH	X-RAY DIFFRACTION	Local ncs	0.04841	0.05007
22	43	DDD	X-RAY DIFFRACTION	Local ncs	0.04441	0.05007
22	44	JJJ	X-RAY DIFFRACTION	Local ncs	0.04441	0.05007
23	45	DDD	X-RAY DIFFRACTION	Local ncs	0.06037	0.05007
23	46	LLL	X-RAY DIFFRACTION	Local ncs	0.06037	0.05007
24	47	DDD	X-RAY DIFFRACTION	Local ncs	0.03723	0.05008
24	48	FFF	X-RAY DIFFRACTION	Local ncs	0.03723	0.05008
25	49	DDD	X-RAY DIFFRACTION	Local ncs	0.04159	0.05008
25	50	HHH	X-RAY DIFFRACTION	Local ncs	0.04159	0.05008
26	51	DDD	X-RAY DIFFRACTION	Local ncs	0.03523	0.05008
26	52	JJJ	X-RAY DIFFRACTION	Local ncs	0.03523	0.05008
27	53	DDD	X-RAY DIFFRACTION	Local ncs	0.05435	0.05008
27	54	LLL	X-RAY DIFFRACTION	Local ncs	0.05435	0.05008
28	55	EEE	X-RAY DIFFRACTION	Local ncs	0.04447	0.05009
28	56	GGG	X-RAY DIFFRACTION	Local ncs	0.04447	0.05009
29	57	EEE	X-RAY DIFFRACTION	Local ncs	0.04665	0.05009
29	58	III	X-RAY DIFFRACTION	Local ncs	0.04665	0.05009
30	59	EEE	X-RAY DIFFRACTION	Local ncs	0.05505	0.05009
30	60	KKK	X-RAY DIFFRACTION	Local ncs	0.05505	0.05009
31	61	FFF	X-RAY DIFFRACTION	Local ncs	0.0387	0.05008
31	62	HHH	X-RAY DIFFRACTION	Local ncs	0.0387	0.05008
32	63	FFF	X-RAY DIFFRACTION	Local ncs	0.04301	0.05007
32	64	JJJ	X-RAY DIFFRACTION	Local ncs	0.04301	0.05007
33	65	FFF	X-RAY DIFFRACTION	Local ncs	0.06259	0.05007
33	66	LLL	X-RAY DIFFRACTION	Local ncs	0.06259	0.05007
34	67	FFF	X-RAY DIFFRACTION	Local ncs	0.03582	0.05008
34	68	HHH	X-RAY DIFFRACTION	Local ncs	0.03582	0.05008
35	69	FFF	X-RAY DIFFRACTION	Local ncs	0.04185	0.05008
35	70	JJJ	X-RAY DIFFRACTION	Local ncs	0.04185	0.05008
36	71	FFF	X-RAY DIFFRACTION	Local ncs	0.05035	0.05008
36	72	LLL	X-RAY DIFFRACTION	Local ncs	0.05035	0.05008
37	73	GGG	X-RAY DIFFRACTION	Local ncs	0.03434	0.05009
37	74	III	X-RAY DIFFRACTION	Local ncs	0.03434	0.05009
38	75	GGG	X-RAY DIFFRACTION	Local ncs	0.0512	0.05009
38	76	KKK	X-RAY DIFFRACTION	Local ncs	0.0512	0.05009
39	77	HHH	X-RAY DIFFRACTION	Local ncs	0.02347	0.05007
39	78	JJJ	X-RAY DIFFRACTION	Local ncs	0.02347	0.05007
40	79	HHH	X-RAY DIFFRACTION	Local ncs	0.06023	0.05007
40	80	LLL	X-RAY DIFFRACTION	Local ncs	0.06023	0.05007
41	81	HHH	X-RAY DIFFRACTION	Local ncs	0.04495	0.05008
41	82	JJJ	X-RAY DIFFRACTION	Local ncs	0.04495	0.05008
42	83	HHH	X-RAY DIFFRACTION	Local ncs	0.06227	0.05008
42	84	LLL	X-RAY DIFFRACTION	Local ncs	0.06227	0.05008
43	85	III	X-RAY DIFFRACTION	Local ncs	0.05478	0.05009
43	86	KKK	X-RAY DIFFRACTION	Local ncs	0.05478	0.05009
44	87	JJJ	X-RAY DIFFRACTION	Local ncs	0.05959	0.05007
44	88	LLL	X-RAY DIFFRACTION	Local ncs	0.05959	0.05007
45	89	JJJ	X-RAY DIFFRACTION	Local ncs	0.0613	0.05008
45	90	LLL	X-RAY DIFFRACTION	Local ncs	0.0613	0.05008

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.169-2.226	0.328	55	0.323	1015	X-RAY DIFFRACTION	11.5613
2.226-2.287	0.322	121	0.318	2450	X-RAY DIFFRACTION	28.6144
2.287-2.353	0.311	228	0.302	4068	X-RAY DIFFRACTION	48.9071
2.353-2.425	0.296	283	0.284	5596	X-RAY DIFFRACTION	68.6478
2.425-2.505	0.317	354	0.276	6817	X-RAY DIFFRACTION	87.1854
2.505-2.593	0.313	366	0.263	7136	X-RAY DIFFRACTION	93.5995
2.593-2.691	0.284	361	0.251	7101	X-RAY DIFFRACTION	96.583
2.691-2.8	0.293	369	0.245	6967	X-RAY DIFFRACTION	97.9701
2.8-2.925	0.293	341	0.237	6767	X-RAY DIFFRACTION	99.3292
2.925-3.068	0.272	332	0.238	6505	X-RAY DIFFRACTION	99.8831
3.068-3.234	0.291	299	0.237	6239	X-RAY DIFFRACTION	99.9847
3.234-3.43	0.285	324	0.236	5881	X-RAY DIFFRACTION	99.9517
3.43-3.666	0.253	277	0.21	5542	X-RAY DIFFRACTION	100
3.666-3.96	0.244	259	0.201	5194	X-RAY DIFFRACTION	100
3.96-4.338	0.246	232	0.19	4832	X-RAY DIFFRACTION	99.9803
4.338-4.849	0.222	225	0.201	4327	X-RAY DIFFRACTION	99.978
4.849-5.599	0.239	181	0.191	3894	X-RAY DIFFRACTION	100
5.599-6.856	0.222	174	0.196	3299	X-RAY DIFFRACTION	100
6.856-9.689	0.181	135	0.182	2598	X-RAY DIFFRACTION	100
9.689-139.827	0.283	84	0.291	1531	X-RAY DIFFRACTION	99.5071

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