PDB-3p1m: Crystal structure of human ferredoxin-1 (FDX1) in complex with ir...

ID or keywords:

Entry

Database: PDB / ID: 3p1m

Title

Crystal structure of human ferredoxin-1 (FDX1) in complex with iron-sulfur cluster

Components

Adrenodoxin, mitochondrial

Keywords

ELECTRON TRANSPORT / Structural Genomics Consortium / SGC / Adrenodoxin / Ferredoxin / iron-sulfur cluster / Mitochondria

Function / homology

Function and homology information

Electron transport from NADPH to Ferredoxin / Defective CYP11A1 causes AICSR / Mitochondrial iron-sulfur cluster biogenesis / hormone biosynthetic process / P450-containing electron transport chain / Protein lipoylation / Pregnenolone biosynthesis / steroid biosynthetic process / Endogenous sterols / cellular response to cAMP ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.54 Å

Authors

Chaikuad, A. / Johansson, C. / Krojer, T. / Yue, W.W. / Phillips, C. / Bray, J.E. / Pike, A.C.W. / Muniz, J.R.C. / Vollmar, M. / Weigelt, J. ...

Citation

Journal: To be Published
Title: Crystal structure of human ferredoxin-1 (FDX1) in complex with iron-sulfur cluster
Authors: Chaikuad, A. / Johansson, C. / Krojer, T. / Yue, W.W. / Phillips, C. / Bray, J.E. / Pike, A.C.W. / Muniz, J.R.C. / Vollmar, M. / Weigelt, J. / Arrowsmith, C.H. / Edwards, A.M. / Bountra, C. ...

History

Deposition	Sep 30, 2010	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Nov 3, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Nov 1, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _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 / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3p1m.cif.gz	409.9 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/p1/3p1m ftp://data.pdbj.org/pub/pdb/validation_reports/p1/3p1m	HTTPS FTP

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Related structure data

Related structure data	1cjeS S: Starting model for refinement
Similar structure data	1p4d-1 5bqf-d 4cnm-d 4je1-d 3ajb-d 6abm-d 3jxi-2 3v4h-d 4etm-d 2w2x-1 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) 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

1cjeS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#82 - Oct 2006 Cytochrome p450 similarity (9) #117 - Sep 2009 Xanthine Oxidoreductase similarity (6) #144 - Dec 2011 Complex I similarity (5) #154 - Oct 2012 Citric Acid Cycle similarity (6) #111 - Mar 2009 Hydrogenase similarity (4) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (2) #155 - Nov 2012 Vitamin D Receptor similarity (1) #137 - May 2011 Cytochrome bc1 similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1) #36 - Dec 2002 Cytochrome c similarity (1) #129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #215 - Nov 2017 Aspartate Transcarbamoylase similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (5)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#82 - Oct 2006
Cytochrome p450
similarity (9)
#117 - Sep 2009
Xanthine Oxidoreductase
similarity (6)
#144 - Dec 2011
Complex I
similarity (5)
#154 - Oct 2012
Citric Acid Cycle
similarity (6)
#111 - Mar 2009
Hydrogenase
similarity (4)
#258 - Jun 2021
Glucocorticoid Receptor and Dexamethasone
similarity (2)
#155 - Nov 2012
Vitamin D Receptor
similarity (1)
#137 - May 2011
Cytochrome bc1
similarity (1)
#16 - Apr 2001
Aminoacyl-tRNA Synthetases
similarity (1)
#36 - Dec 2002
Cytochrome c
similarity (1)
#129 - Sep 2010
Isocitrate Dehydrogenase
similarity (1)
#191 - Nov 2015
Glutamate-gated Chloride Receptors
similarity (1)
#215 - Nov 2017
Aspartate Transcarbamoylase
similarity (1)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (5)

Deposited unit

A: Adrenodoxin, mitochondrial

B: Adrenodoxin, mitochondrial

C: Adrenodoxin, mitochondrial

D: Adrenodoxin, mitochondrial

E: Adrenodoxin, mitochondrial

F: Adrenodoxin, mitochondrial

G: Adrenodoxin, mitochondrial

H: Adrenodoxin, mitochondrial

hetero molecules

120 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Adrenodoxin, mitochondrial

G: Adrenodoxin, mitochondrial

hetero molecules

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

2

B: Adrenodoxin, mitochondrial

H: Adrenodoxin, mitochondrial

hetero molecules

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

3

C: Adrenodoxin, mitochondrial

F: Adrenodoxin, mitochondrial

hetero molecules

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

4

D: Adrenodoxin, mitochondrial

E: Adrenodoxin, mitochondrial

hetero molecules

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

Unit cell

Length a, b, c (Å)	76.576, 76.576, 234.410
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	145
Space group name H-M	P3₂

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	F
2	1	B
3	1	D
4	1	E
5	1	G
6	1	H
1	2	E
2	2	B
1	3	H
2	3	D
1	4	G
2	4	F
1	5	A
2	5	C

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	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	ILE	ILE	VAL	VAL	1	F	F	67 - 171	8 - 112
2	1	1	ILE	ILE	VAL	VAL	1	B	B	67 - 171	8 - 112
3	1	1	ILE	ILE	VAL	VAL	1	D	D	67 - 171	8 - 112
4	1	1	ILE	ILE	VAL	VAL	1	E	E	67 - 171	8 - 112
5	1	1	ILE	ILE	VAL	VAL	1	G	G	67 - 171	8 - 112
6	1	1	ILE	ILE	VAL	VAL	1	H	H	67 - 171	8 - 112
1	1	2	ALA	ALA	GLN	GLN	5	E	E	172 - 191	113 - 132
2	1	2	ALA	ALA	GLN	GLN	5	B	B	172 - 191	113 - 132
1	1	3	ALA	ALA	GLN	GLN	5	H	H	172 - 191	113 - 132
2	1	3	ALA	ALA	GLN	GLN	5	D	D	172 - 191	113 - 132
1	1	4	ALA	ALA	ALA	ALA	5	G	G	172 - 185	113 - 126
2	1	4	ALA	ALA	ALA	ALA	5	F	F	172 - 185	113 - 126
1	1	5	ILE	ILE	VAL	VAL	1	A	A	67 - 171	8 - 112
2	1	5	ILE	ILE	VAL	VAL	1	C	C	67 - 171	8 - 112
1	2	5	ALA	ALA	ALA	ALA	5	A	A	172 - 185	113 - 126
2	2	5	ALA	ALA	ALA	ALA	5	C	C	172 - 185	113 - 126

NCS ensembles :

ID
1
2
3
4
5

Details

AUTHOR DETERMINED BIOLOGICAL UNIT: UNKNOWN.

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Adrenodoxin, mitochondrial / Adrenal ferredoxin / Ferredoxin-1 / Hepatoredoxin Mass: 14572.235 Da / Num. of mol.: 8 Fragment: 2Fe-2S ferredoxin-type domain, UNP residues 61-184 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ADX, FDX1 / Plasmid: pNIC-CTHF / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)-R3 / References: UniProt: P10109

#1: Protein

Adrenodoxin, mitochondrial / Adrenal ferredoxin / Ferredoxin-1 / Hepatoredoxin

Mass: 14572.235 Da / Num. of mol.: 8
Fragment: 2Fe-2S ferredoxin-type domain, UNP residues 61-184
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: ADX, FDX1 / Plasmid: pNIC-CTHF / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3)-R3 / References: UniProt: P10109

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Non-polymers , 5 types, 286 molecules

#2: Chemical	ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER Mass: 175.820 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Fe₂S₂
#3: Chemical	ChemComp-FLC / CITRATE ANION Mass: 189.100 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₆H₅O₇
#4: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 259 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.4 Å³/Da / Density % sol: 63.86 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 7.4 Details: 1.75M Potassium Citrate (K3Cit), pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9763 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Dec 2, 2009 / Details: Kirkpatrick Baez bimorph mirror pair
Radiation	Monochromator: Si (111) double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9763 Å / Relative weight: 1
Reflection	Resolution: 2.54→50.5 Å / Num. all: 50847 / Num. obs: 50786 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.8 % / B_iso Wilson estimate: 53.4 Å² / R_merge(I) obs: 0.111 / Net I/σ(I): 11.6
Reflection shell	Resolution: 2.54→2.67 Å / Redundancy: 3.9 % / R_merge(I) obs: 0.721 / Mean I/σ(I) obs: 2 / Num. unique all: 7351 / % possible all: 99

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Processing

Software

Name	Version	Classification
GDA		data collection
PHASER		phasing
REFMAC	5.5.0110	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1CJE

1cje

Resolution: 2.54→43.91 Å / Cor.coef. F_o:F_c: 0.941 / Cor.coef. F_o:F_c free: 0.917 / SU B: 18.286 / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 2 / ESU R Free: 0.254 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS DURING REFINEMENT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24132	1971	3.9 %	RANDOM
R_work	0.20395	-	-	-
all	0.20541	50786	-	-
obs	0.20541	48817	99.74 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 39.327 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.08 Å²	-0.54 Å²	0 Å²
2-	-	-1.08 Å²	0 Å²
3-	-	-	1.62 Å²

Refine analyze

Luzzati coordinate error obs: 0.37 Å

Refinement step

Cycle: LAST / Resolution: 2.54→43.91 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7733	0	169	259	8161

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.021	7997
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	5042
X-RAY DIFFRACTION	r_angle_refined_deg	1.486	1.981	10778
X-RAY DIFFRACTION	r_angle_other_deg	0.93	3.005	12363
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.923	5	1009
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.658	25.652	368
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.765	15	1352
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.656	15	40
X-RAY DIFFRACTION	r_chiral_restr	0.077	0.2	1290
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	8931
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	1465
X-RAY DIFFRACTION	r_mcbond_it	0.421	1.5	5032
X-RAY DIFFRACTION	r_mcbond_other	0.11	1.5	2108
X-RAY DIFFRACTION	r_mcangle_it	0.786	2	8122
X-RAY DIFFRACTION	r_scbond_it	2.002	3	2965
X-RAY DIFFRACTION	r_scangle_it	2.194	4.5	2640
X-RAY DIFFRACTION	r_sphericity_free	9.033	3	8

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	F	1276	TIGHT POSITIONAL	0.04	0.05
1	2	B	1276	TIGHT POSITIONAL	0.03	0.05
1	3	D	1276	TIGHT POSITIONAL	0.04	0.05
1	4	E	1276	TIGHT POSITIONAL	0.03	0.05
1	5	G	1276	TIGHT POSITIONAL	0.04	0.05
1	6	H	1276	TIGHT POSITIONAL	0.04	0.05
1	1	F	1276	TIGHT THERMAL	0.08	0.5
1	2	B	1276	TIGHT THERMAL	0.07	0.5
1	3	D	1276	TIGHT THERMAL	0.08	0.5
1	4	E	1276	TIGHT THERMAL	0.07	0.5
1	5	G	1276	TIGHT THERMAL	0.08	0.5
1	6	H	1276	TIGHT THERMAL	0.08	0.5
2	1	E	119	MEDIUM POSITIONAL	0.24	0.5
2	1	E	131	LOOSE POSITIONAL	0.87	5
2	1	E	119	MEDIUM THERMAL	0.28	2
2	1	E	131	LOOSE THERMAL	0.41	10
3	1	H	119	MEDIUM POSITIONAL	0.11	0.5
3	1	H	139	LOOSE POSITIONAL	0.39	5
3	1	H	119	MEDIUM THERMAL	0.21	2
3	1	H	139	LOOSE THERMAL	0.34	10
4	1	G	83	MEDIUM POSITIONAL	0.1	0.5
4	1	G	75	LOOSE POSITIONAL	0.45	5
4	1	G	83	MEDIUM THERMAL	0.6	2
4	1	G	75	LOOSE THERMAL	0.43	10
5	1	A	1330	TIGHT POSITIONAL	0.11	0.05
5	1	A	83	MEDIUM POSITIONAL	0.06	0.5
5	1	A	80	LOOSE POSITIONAL	0.11	5
5	1	A	1330	TIGHT THERMAL	0.29	0.5
5	1	A	83	MEDIUM THERMAL	0.27	2
5	1	A	80	LOOSE THERMAL	0.45	10

LS refinement shell

Resolution: 2.537→2.603 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.375	145	-
R_work	0.346	3528	-
obs	-	-	97.27 %

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	8.166	-0.0952	0.0137	1.0923	-0.2654	1.0888	-0.1208	0.7213	0.7222	-0.5185	0.0989	0.0018	-0.4882	0.1573	0.0219	0.634	-0.151	-0.0522	0.1305	0.0428	0.1052	16.5975	16.0234	2.3919
2	3.4968	1.9331	2.3134	2.622	1.6102	2.9688	0.0369	0.0704	-0.1341	-0.298	-0.0294	-0.113	0.0091	0.0925	-0.0075	0.0931	0.0062	-0.0038	0.0164	0.0153	0.0284	20.9218	12.4119	16.8495
3	3.256	2.5106	0.5245	3.221	-2.0593	5.2976	0.3322	-0.1221	-0.2618	0.5155	-0.1325	-0.3363	-0.4017	0.1286	-0.1997	0.2534	0.0633	-0.0282	0.3426	0.1045	0.463	78.0061	15.8432	85.091
4	4.5183	1.5021	-2.0511	3.6932	0.3901	5.9082	0.1337	-0.3036	0.3452	0.1795	0.0737	0.2901	-0.5184	-0.5079	-0.2074	0.0645	0.0731	0.0274	0.3011	0.1732	0.2151	69.8419	16.2492	75.7246
5	6.7067	0.1843	-9.8745	0.2904	-0.6219	16.0925	-0.2746	0.617	-0.4736	0.0145	-0.1066	-0.1054	-0.0097	-0.7324	0.3813	0.1994	-0.1318	0.0505	0.3076	0.1522	0.3966	92.7661	13.0439	58.1356
6	2.7141	-2.319	0.261	7.5672	-0.5834	1.5503	0.0736	-0.6511	0.3266	0.9456	-0.1158	-0.6379	-0.3985	0.3101	0.0422	0.2688	-0.2194	-0.0651	0.3487	0.0052	0.1146	43.8149	44.3608	46.4303
7	1.0663	0.4968	-0.3223	5.1462	-2.8474	2.9745	0.0548	-0.2544	0.0052	0.1023	-0.0803	0.1191	-0.0458	-0.0699	0.0255	0.0289	-0.0342	-0.0145	0.0894	0.006	0.021	38.5821	46.4387	31.8074
8	4.0587	-1.4223	2.2001	3.5167	0.0934	7.6995	0.3498	-0.0983	-0.727	0.1785	-0.0999	0.3257	0.6735	-0.3675	-0.2499	0.2643	-0.049	-0.0116	0.2306	0.1916	0.4889	51.7695	-10.2182	68.541
9	3.994	-1.8746	2.6582	1.641	-1.5776	2.9127	0.1857	0.0604	-0.269	-0.1359	-0.0325	0.0012	0.2877	0.1827	-0.1533	0.1064	-0.0386	-0.016	0.1928	0.1312	0.1856	53.1118	2.9816	62.0753
10	3.1554	-3.1771	-0.259	5.512	-3.1524	5.8546	0.2826	0.1824	0.2186	-0.5969	-0.1238	-0.5033	0.4852	0.0496	-0.1588	0.2303	-0.0479	-0.0066	0.3285	0.0386	0.5099	39.3796	6.2205	41.4136
11	4.1658	-0.9528	2.2136	2.0667	0.6645	5.3198	0.1167	0.2104	-0.3729	-0.1022	0.1091	0.3473	0.5153	-0.5093	-0.2258	0.0823	-0.092	-0.0332	0.3132	0.1945	0.2466	31.6629	5.8599	51.2453
12	6.4021	-0.1856	7.3286	0.6321	-0.9517	10.2764	-0.3863	-0.5725	0.3721	0.1209	0.0919	-0.112	-0.4659	-0.4639	0.2944	0.0701	0.1223	-0.0116	0.3053	0.0799	0.3265	54.4163	9.1409	68.3544
13	3.7803	-1.2004	-0.0331	2.5133	-2.87	4.1431	0.1157	0.1021	-0.1295	0.2251	0.2886	0.5586	-0.3136	-0.62	-0.4044	0.1719	-0.0279	0.0231	0.2908	-0.0959	0.519	65.7241	3.3331	29.8818
14	2.2418	0.5134	-0.3252	5.8709	-1.0862	1.3914	0.0673	-0.2073	0.352	0.1118	-0.0736	0.1497	-0.1845	-0.0679	0.0063	0.0533	-0.0338	-0.0145	0.1096	-0.018	0.0708	77.8908	-0.9592	28.4068
15	0.6242	3.424	-2.7407	26.3038	-31.6749	48.9379	0.5822	0.2867	-0.401	2.3749	0.0463	-1.0706	-0.3243	1.9583	-0.6285	0.9061	0.4003	-0.363	0.6722	-0.2553	1.0818	91.443	-40.9639	33.0246
16	3.7919	-0.9484	2.9381	3.0604	1.9583	5.0544	0.0746	0.2265	-0.5545	0.1667	0.3399	-0.1577	0.4328	0.5656	-0.4145	0.362	0.0578	0.1738	0.1869	-0.0134	0.5721	46.6033	14.313	18.7401
17	5.3246	2.2457	0.6401	3.5382	0.6507	1.5306	0.0267	0.1004	-0.0234	-0.173	0.0227	-0.4247	-0.0711	0.1964	-0.0494	0.1196	0.0141	0.0192	0.0347	0.0091	0.0765	36.7937	22.7224	20.3388
18	18.3056	-0.1192	-9.7695	7.4959	8.1038	30.8387	-0.0449	2.2926	-0.0998	-0.2914	0.2661	1.6383	-1.7297	-1.8088	-0.2212	0.4911	0.2752	0.0705	0.5271	0.1981	0.689	-4.9995	14.2488	15.7235
19	4.3292	1.2567	-2.3369	3.0873	-0.3652	6.2796	0.2921	0.1666	0.7221	-0.1509	-0.0145	0.4469	-0.8394	-0.357	-0.2776	0.2712	0.0502	0.0021	0.2342	0.1898	0.4697	13.8	32.6099	58.2607
20	4.7204	2.1671	-3.1184	1.8706	-1.8886	2.9602	0.1894	-0.0081	0.2662	0.1406	-0.0545	-0.0101	-0.2572	0.1367	-0.1349	0.1028	0.0319	-0.0019	0.1761	0.1211	0.1652	14.6716	18.9395	64.8148

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	66 - 113
2	X-RAY DIFFRACTION	2	A	114 - 191
3	X-RAY DIFFRACTION	3	B	66 - 113
4	X-RAY DIFFRACTION	4	B	114 - 165
5	X-RAY DIFFRACTION	5	B	166 - 191
6	X-RAY DIFFRACTION	6	C	65 - 113
7	X-RAY DIFFRACTION	7	C	114 - 191
8	X-RAY DIFFRACTION	8	D	65 - 113
9	X-RAY DIFFRACTION	9	D	114 - 191
10	X-RAY DIFFRACTION	10	E	65 - 113
11	X-RAY DIFFRACTION	11	E	114 - 165
12	X-RAY DIFFRACTION	12	E	166 - 191
13	X-RAY DIFFRACTION	13	F	64 - 113
14	X-RAY DIFFRACTION	14	F	114 - 184
15	X-RAY DIFFRACTION	15	F	185 - 191
16	X-RAY DIFFRACTION	16	G	64 - 113
17	X-RAY DIFFRACTION	17	G	114 - 184
18	X-RAY DIFFRACTION	18	G	185 - 191
19	X-RAY DIFFRACTION	19	H	64 - 113
20	X-RAY DIFFRACTION	20	H	114 - 191

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