PDB-7cnv: Crystal structure of IscU H106C variant

ID or keywords:

Entry

Database: PDB / ID: 7cnv

Title

Crystal structure of IscU H106C variant

Components

Nitrogen-fixing NifU domain protein

Keywords

BIOSYNTHETIC PROTEIN / Iron-sulfur cluster biogenesis

Function / homology

Function and homology information

iron-sulfur cluster assembly / 2 iron, 2 sulfur cluster binding / iron ion binding
Similarity search - Function

Biological species

Methanothrix thermoacetophila (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.23 Å

Authors

Kunichika, K. / Takahashi, Y. / Fujishiro, T.

Funding support

Japan, 1items

Citation

Journal: to be published
Title: [2Fe-2S] clusters-assembled dimeric structures of IscU iron-sulfur scaffold
Authors: Kunichika, K. / Fujishiro, T. / Takahashi, Y.

History

Deposition	Aug 3, 2020	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Aug 4, 2021	Provider: repository / Type: Initial release
Revision 1.1	Nov 29, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...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 ..._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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7cnv.cif.gz	308.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	7cnv_validation.pdf.gz	516.9 KB	Display	wwPDB validaton report
Full document	7cnv_full_validation.pdf.gz	528.7 KB	Display
Data in XML	7cnv_validation.xml.gz	29.5 KB	Display
Data in CIF	7cnv_validation.cif.gz	39.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cn/7cnv ftp://data.pdbj.org/pub/pdb/validation_reports/cn/7cnv	HTTPS FTP

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Related structure data

Related structure data	7c8oC 7c8nS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1u4j-2 5c4v-1 3o6b-5 5t2x-3 5x13-d 5t2x-1 5ywr-1 2wau-1 1y76-d 2qps-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

7c8oC

7c8nS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#111 - Mar 2009 Hydrogenase similarity (2) #117 - Sep 2009 Xanthine Oxidoreductase similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #137 - May 2011 Cytochrome bc1 similarity (1) #144 - Dec 2011 Complex I similarity (1) #147 - Mar 2012 Rhodopsin similarity (1) #61 - Jan 2005 Phenylalanine Hydroxylase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #36 - Dec 2002 Cytochrome c similarity (1) #82 - Oct 2006 Cytochrome p450 similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#111 - Mar 2009
Hydrogenase
similarity (2)
#117 - Sep 2009
Xanthine Oxidoreductase
similarity (1)
#240 - Dec 2019
Hypoxia-Inducible Factors
similarity (1)
#244 - Apr 2020
Photosynthetic Supercomplexes
similarity (1)
#137 - May 2011
Cytochrome bc1
similarity (1)
#144 - Dec 2011
Complex I
similarity (1)
#147 - Mar 2012
Rhodopsin
similarity (1)
#61 - Jan 2005
Phenylalanine Hydroxylase
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (1)
#36 - Dec 2002
Cytochrome c
similarity (1)
#82 - Oct 2006
Cytochrome p450
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

A: Nitrogen-fixing NifU domain protein

B: Nitrogen-fixing NifU domain protein

C: Nitrogen-fixing NifU domain protein

D: Nitrogen-fixing NifU domain protein

E: Nitrogen-fixing NifU domain protein

F: Nitrogen-fixing NifU domain protein

hetero molecules

89.3 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Nitrogen-fixing NifU domain protein

B: Nitrogen-fixing NifU domain protein

hetero molecules

defined by author&software
Evidence: gel filtration
29.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Nitrogen-fixing NifU domain protein

D: Nitrogen-fixing NifU domain protein

hetero molecules

defined by author&software
29.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Nitrogen-fixing NifU domain protein

F: Nitrogen-fixing NifU domain protein

hetero molecules

defined by author&software
29.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	64.820, 104.080, 65.280
Angle α, β, γ (deg.)	90.00, 106.12, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
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	LYS	LYS	A	A	1 - 126	1 - 126
2	1	LYS	LYS	B	B	1 - 126	1 - 126
1	2	LEU	LEU	A	A	1 - 123	1 - 123
2	2	LEU	LEU	C	C	1 - 123	1 - 123
1	3	LYS	LYS	A	A	1 - 126	1 - 126
2	3	LYS	LYS	D	D	1 - 126	1 - 126
1	4	HIS	HIS	A	A	1 - 129	1 - 129
2	4	HIS	HIS	E	E	1 - 129	1 - 129
1	5	GLN	GLN	A	A	1 - 127	1 - 127
2	5	GLN	GLN	F	F	1 - 127	1 - 127
1	6	LEU	LEU	B	B	1 - 123	1 - 123
2	6	LEU	LEU	C	C	1 - 123	1 - 123
1	7	GLN	GLN	B	B	1 - 127	1 - 127
2	7	GLN	GLN	D	D	1 - 127	1 - 127
1	8	LYS	LYS	B	B	1 - 126	1 - 126
2	8	LYS	LYS	E	E	1 - 126	1 - 126
1	9	LYS	LYS	B	B	1 - 126	1 - 126
2	9	LYS	LYS	F	F	1 - 126	1 - 126
1	10	LEU	LEU	C	C	1 - 123	1 - 123
2	10	LEU	LEU	D	D	1 - 123	1 - 123
1	11	LEU	LEU	C	C	1 - 123	1 - 123
2	11	LEU	LEU	E	E	1 - 123	1 - 123
1	12	LEU	LEU	C	C	1 - 123	1 - 123
2	12	LEU	LEU	F	F	1 - 123	1 - 123
1	13	LYS	LYS	D	D	1 - 126	1 - 126
2	13	LYS	LYS	E	E	1 - 126	1 - 126
1	14	LYS	LYS	D	D	1 - 126	1 - 126
2	14	LYS	LYS	F	F	1 - 126	1 - 126
1	15	GLN	GLN	E	E	1 - 127	1 - 127
2	15	GLN	GLN	F	F	1 - 127	1 - 127

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Nitrogen-fixing NifU domain protein / IscU Mass: 14538.724 Da / Num. of mol.: 6 / Mutation: H106C Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methanothrix thermoacetophila (archaea) Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / Variant (production host): C41 / References: UniProt: A0B757

#1: Protein

Nitrogen-fixing NifU domain protein / IscU

Mass: 14538.724 Da / Num. of mol.: 6 / Mutation: H106C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Methanothrix thermoacetophila (archaea)
Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / Variant (production host): C41 / References: UniProt: A0B757

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Non-polymers , 6 types, 77 molecules

#2: Chemical	ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER Mass: 175.820 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Fe₂S₂
#3: Chemical	ChemComp-FE2 / FE (II) ION Mass: 55.845 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Fe
#4: Chemical	ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 Mass: 238.278 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₀H₂₂O₆ / Comment: precipitant*YM
#5: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: SO₄
#6: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 58 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.32 Å³/Da / Density % sol: 47.06 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.2 M Lithium sulfate, 0.1 M Sodium cacodylate, 30% (w/v) PEG400

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SPring-8

/ Beamline: BL41XU / Wavelength: 1 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 19, 2020

Radiation

Monochromator: A liquid nitrogen cooled Si double crystal monochromator
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 2.23→46.51 Å / Num. obs: 40566 / % possible obs: 99.9 % / Redundancy: 7.041 % / B_iso Wilson estimate: 57.429 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.078 / R_rim(I) all: 0.084 / Χ²: 0.876 / Net I/σ(I): 13.36 / Num. measured all: 285637 / Scaling rejects: 75

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.23-2.33	7.005	0.971	2.12	34865	4981	4977	0.805	1.049	99.9
2.33-2.4	7.034	0.733	2.82	21144	3008	3006	0.878	0.791	99.9
2.4-2.5	6.922	0.588	3.49	26007	3759	3757	0.922	0.636	99.9
2.5-3	7.217	0.241	7.48	87155	12089	12076	0.989	0.259	99.9
3-3.5	6.9	0.093	16.41	42536	6169	6165	0.997	0.1	99.9
3.5-4	7.042	0.058	25.29	24442	3477	3471	0.998	0.063	99.8
4-5	7.151	0.051	30.93	24715	3465	3456	0.998	0.055	99.7
5-6	6.628	0.049	31.26	10141	1532	1530	0.998	0.054	99.9
6-10	6.923	0.045	34.96	11464	1662	1656	0.999	0.049	99.6
10-46.51	6.712	0.043	37.41	3168	482	472	0.997	0.047	97.9

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0258	refinement
XSCALE		data scaling
PDB_EXTRACT	3.25	data extraction
XDS		data reduction
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7C8N

7c8n

Resolution: 2.23→46.51 Å / Cor.coef. F_o:F_c: 0.962 / Cor.coef. F_o:F_c free: 0.952 / SU B: 15.262 / SU ML: 0.21 / Cross valid method: THROUGHOUT / ESU R: 0.304 / ESU R Free: 0.208 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23255	2029	5 %	RANDOM
R_work	0.20967	-	-	-
obs	0.21082	38536	99.96 %	-

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: 71.313 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.02 Å²	0 Å²	0.05 Å²
2-	-	0.28 Å²	0 Å²
3-	-	-	-0.24 Å²

Refinement step

Cycle: 1 / Resolution: 2.23→46.51 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5833	0	65	58	5956

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.034	0.012	6034
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	2.025	1.64	8041
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.438	5	772
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.436	23.811	286
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.401	15	1115
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.293	15	30
X-RAY DIFFRACTION	r_chiral_restr	0.161	0.2	797
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	4458
X-RAY DIFFRACTION	r_gen_planes_other
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	1.804	2.766	3085
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.992	4.133	3852
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	4.419	3.148	2948
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	8.937	53.056	24902
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	3811	0.1
1	2	B	3811	0.1
2	1	A	3716	0.11
2	2	C	3716	0.11
3	1	A	3858	0.08
3	2	D	3858	0.08
4	1	A	3944	0.1
4	2	E	3944	0.1
5	1	A	3856	0.09
5	2	F	3856	0.09
6	1	B	3664	0.11
6	2	C	3664	0.11
7	1	B	3849	0.09
7	2	D	3849	0.09
8	1	B	3788	0.1
8	2	E	3788	0.1
9	1	B	3769	0.1
9	2	F	3769	0.1
10	1	C	3670	0.11
10	2	D	3670	0.11
11	1	C	3675	0.11
11	2	E	3675	0.11
12	1	C	3670	0.12
12	2	F	3670	0.12
13	1	D	3786	0.1
13	2	E	3786	0.1
14	1	D	3746	0.1
14	2	F	3746	0.1
15	1	E	3925	0.08
15	2	F	3925	0.08

LS refinement shell

Resolution: 2.23→2.288 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.397	149	-
R_work	0.378	2820	-
obs	-	-	99.97 %

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	2.4635	-0.5603	-1.395	0.5319	-0.0369	1.1234	0.2331	0.0687	0.4696	-0.1277	-0.0163	-0.1604	0.044	-0.0474	-0.2169	0.5506	0.0191	0.0071	0.3288	0.0199	0.5464	-20.5431	1.502	2.611
2	2.6466	-1.7147	-1.5418	1.1134	0.9888	1.0051	-0.1091	-0.1124	0.2643	0.072	0.0934	-0.2028	0.2246	0.1643	0.0157	0.5352	0.0568	0.0073	0.4311	0.022	0.4948	-15.6187	-4.46	3.673
3	0.8215	-0.3842	-0.1085	2.4811	-0.2057	0.085	-0.0452	-0.0276	0.0465	0.0018	0.2031	0.6984	0.0474	0.0746	-0.1579	0.4972	0.0306	-0.0443	0.3035	0.0702	0.6863	-44.3868	3.5386	6.0986
4	1.4436	-0.8987	0.208	0.7337	0.139	1.0887	-0.1595	-0.0524	-0.2155	0.059	0.1961	0.3885	0.0051	0.1236	-0.0366	0.3985	-0.0243	-0.0188	0.2638	0.1978	0.8256	-49.7314	1.1103	7.5453
5	4.112	-0.8802	1.5606	3.5656	-3.4803	3.5402	0.0022	0.323	-1.4198	-0.1149	0.0943	-0.1871	0.0074	-0.0388	-0.0965	0.6092	0.0826	0.068	0.0617	-0.13	0.8231	-24.3159	17.7903	-19.5259
6	0.6923	-0.5229	0.4359	3.2818	-1.6554	0.9311	0.0198	-0.3162	-0.3921	0.1337	-0.2905	-0.7768	-0.196	0.0044	0.2707	0.4941	0.018	-0.0741	0.315	0.2828	0.9402	-16.9774	25.0897	1.4287
7	1.1503	1.5135	-0.323	2.0096	-0.4183	0.1103	0.0507	-0.2736	-0.814	0.0238	-0.3346	-1.0029	-0.0647	0.0297	0.2839	0.3757	0.0588	-0.0793	0.2826	0.2	1.0361	-16.0966	20.5827	-2.8029
8	4.5205	-0.6609	3.6908	3.1619	2.5027	6.9489	0.0531	0.4366	-0.5794	-0.2948	0.2224	-0.6716	-0.0373	0.8888	-0.2755	0.0733	0.036	0.2767	0.1603	0.1425	1.2481	-6.6912	21.8041	-8.8667
9	2.6872	-1.3084	-1.0299	0.8811	0.3989	0.4718	0.1372	0.554	-0.325	-0.0858	-0.4262	-0.3455	-0.1957	-0.1518	0.2891	0.6227	0.0407	0.1621	0.2005	0.233	1.1167	-19.1934	27.4008	-14.8168
10	9.7757	3.8885	4.1834	1.5484	1.6637	1.794	0.3113	-0.1215	-0.7266	0.1136	-0.0242	-0.2902	0.1013	-0.0628	-0.2871	0.3975	-0.0826	-0.1555	0.4063	0.0904	0.6298	-6.7964	29.8517	2.2286
11	1.0406	0.2487	0.7148	5.7267	2.0011	1.1667	0.266	-0.1576	-0.1245	0.4636	-0.1842	-0.3757	0.1835	-0.2106	-0.0819	0.5561	-0.0446	-0.0418	0.3681	0.0745	0.4212	-35.3463	23.6868	0.2539
12	1.4739	0.9588	0.4629	1.6661	0.3141	0.5256	0.089	-0.1583	-0.1074	-0.2782	-0.0726	0.0596	-0.1957	-0.1675	-0.0164	0.5146	0.0441	-0.0892	0.3638	0.0236	0.5065	-45.01	20.4991	-11.8656
13	2.4602	-1.1958	0.8146	0.997	-1.1096	2.0717	-0.1701	0.6213	0.1148	-0.0095	-0.0597	-0.3494	0.4374	-0.1745	0.2298	0.4983	-0.1343	0.046	0.4191	-0.2064	0.489	-34.7585	32.3769	-36.5047
14	2.9464	-0.4455	1.8943	0.7232	-0.228	1.2584	-0.0282	-0.1136	0.089	0.1225	-0.0651	-0.0258	0.0834	-0.2094	0.0933	0.3922	-0.1818	0.1087	0.6639	-0.1756	0.3868	-46.1981	40.1125	-32.9151
15	15.5364	8.7338	3.1024	10.4184	-1.8606	2.9787	-1.1365	0.8431	-0.312	0.9371	1.5264	0.3042	-1.2566	-0.5169	-0.3899	0.5448	0.2175	0.1162	0.5337	-0.0958	0.5017	-63.0971	55.388	-31.9862
16	3.0004	-0.0771	-0.5116	0.1232	0.1692	0.4043	-0.0839	0.8066	-0.1349	0.1797	-0.0017	-0.0272	0.1041	-0.0785	0.0856	0.4892	-0.0856	-0.0137	0.5214	-0.0155	0.4817	-19.8408	40.1994	-34.8059
17	4.411	-1.4576	-1.3971	0.8457	0.6436	0.5671	-0.0503	0.3084	0.0042	0.1045	0.0603	-0.075	-0.0475	0.0354	-0.01	0.3955	-0.1213	0.0139	0.4999	0.0058	0.4986	-13.8036	40.9252	-32.7183

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 89
2	X-RAY DIFFRACTION	2	A	90 - 132
3	X-RAY DIFFRACTION	3	B	1 - 54
4	X-RAY DIFFRACTION	4	B	55 - 127
5	X-RAY DIFFRACTION	5	C	1 - 16
6	X-RAY DIFFRACTION	6	C	17 - 50
7	X-RAY DIFFRACTION	7	C	51 - 75
8	X-RAY DIFFRACTION	8	C	76 - 96
9	X-RAY DIFFRACTION	9	C	97 - 114
10	X-RAY DIFFRACTION	10	C	115 - 124
11	X-RAY DIFFRACTION	11	D	1 - 24
12	X-RAY DIFFRACTION	12	D	25 - 127
13	X-RAY DIFFRACTION	13	E	1 - 25
14	X-RAY DIFFRACTION	14	E	26 - 124
15	X-RAY DIFFRACTION	15	E	125 - 130
16	X-RAY DIFFRACTION	16	F	1 - 53
17	X-RAY DIFFRACTION	17	F	54 - 128

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