PDB-5uu3: Insulin with proline analog DfP at position B28 in the R6 state

ID or keywords:

Entry

Database: PDB / ID: 5uu3

Title

Insulin with proline analog DfP at position B28 in the R6 state

Components

(Insulin, chain ...

) x 2

Keywords

HORMONE /

Insulin

Function / homology

Function and homology information

negative regulation of NAD(P)H oxidase activity / negative regulation of glycogen catabolic process / regulation of cellular amino acid metabolic process / Signaling by Insulin receptor / IRS activation / nitric oxide-cGMP-mediated signaling / negative regulation of fatty acid metabolic process / Insulin processing / negative regulation of feeding behavior /

regulation of protein secretion ...negative regulation of NAD(P)H oxidase activity / negative regulation of glycogen catabolic process / regulation of cellular amino acid metabolic process / Signaling by Insulin receptor / IRS activation / nitric oxide-cGMP-mediated signaling / negative regulation of fatty acid metabolic process / Insulin processing / negative regulation of feeding behavior /

regulation of protein secretion / positive regulation of peptide hormone secretion /

Regulation of gene expression in beta cells / positive regulation of respiratory burst / positive regulation of dendritic spine maintenance / alpha-beta T cell activation / negative regulation of acute inflammatory response / negative regulation of respiratory burst involved in inflammatory response / negative regulation of protein secretion / fatty acid homeostasis / Synthesis, secretion, and deacylation of Ghrelin / positive regulation of glycogen biosynthetic process / positive regulation of lipid biosynthetic process / Signal attenuation / FOXO-mediated transcription of oxidative stress, metabolic and neuronal genes / negative regulation of gluconeogenesis / positive regulation of nitric oxide mediated signal transduction / regulation of protein localization to plasma membrane / COPI-mediated anterograde transport / negative regulation of lipid catabolic process / negative regulation of oxidative stress-induced intrinsic apoptotic signaling pathway / positive regulation of insulin receptor signaling pathway / negative regulation of reactive oxygen species biosynthetic process /

transport vesicle / positive regulation of protein autophosphorylation / Insulin receptor recycling /

insulin-like growth factor receptor binding / NPAS4 regulates expression of target genes / positive regulation of protein metabolic process / neuron projection maintenance / endoplasmic reticulum-Golgi intermediate compartment membrane / positive regulation of brown fat cell differentiation / activation of protein kinase B activity / positive regulation of glycolytic process / Insulin receptor signalling cascade / positive regulation of mitotic nuclear division / Regulation of insulin secretion / positive regulation of nitric-oxide synthase activity / positive regulation of long-term synaptic potentiation / endosome lumen / positive regulation of cytokine production / acute-phase response / positive regulation of protein secretion / regulation of transmembrane transporter activity / positive regulation of cell differentiation / positive regulation of glucose import / negative regulation of proteolysis /

regulation of synaptic plasticity /

wound healing /

insulin receptor binding / negative regulation of protein catabolic process / positive regulation of neuron projection development /

hormone activity /

cognition / Golgi lumen /

vasodilation / positive regulation of protein localization to nucleus / glucose metabolic process /

regulation of protein localization /

glucose homeostasis / cell-cell signaling / insulin receptor signaling pathway / positive regulation of NF-kappaB transcription factor activity / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / positive regulation of cell growth / secretory granule lumen /

protease binding / positive regulation of MAPK cascade / positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction / positive regulation of cell migration / G protein-coupled receptor signaling pathway / Amyloid fiber formation /

endoplasmic reticulum lumen /

Golgi membrane / negative regulation of gene expression / positive regulation of cell population proliferation / positive regulation of gene expression / regulation of DNA-templated transcription /

extracellular space / extracellular region / identical protein binding
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.25 Å

Authors

Lieblich, S.A. / Fang, K.Y. / Tirrell, D.A.

Funding support

Denmark, 1items

Citation

Journal: To Be Published
Title: Insulin with proline analog DfP at position B28 in the R6 state
Authors: Lieblich, S.A. / Fang, K.Y. / Tirrell, D.A.

History

Deposition	Feb 16, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 21, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jan 15, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Oct 4, 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 / struct_conn / struct_conn_type Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_conn_type.id
Revision 1.3	Nov 15, 2023	Group: Data collection / Derived calculations / Category: chem_comp_atom / chem_comp_bond / struct_conn Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 ..._chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _struct_conn.pdbx_leaving_atom_flag

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5uu3.cif.gz	227.6 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uu/5uu3 ftp://data.pdbj.org/pub/pdb/validation_reports/uu/5uu3	HTTPS FTP

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Related structure data

Related structure data	1ev6S S: Starting model for refinement
Similar structure data	5uru-2 5uru-1 5uu4-1 5uss-1 3zu1-1 5hpu-1 4e7v-17 5mt3-2 4nzz-2 5bqq-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) 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
Related items in Molecule of the Month	#194 - Feb 2016 Designer Insulins similarity (22) #14 - Feb 2001 Insulin similarity (21) #222 - Jun 2018 Proteins and Nanoparticles similarity (20) #182 - Feb 2015 Insulin receptor similarity (13) #52 - Apr 2004 Growth Hormone similarity (8) #148 - Apr 2012 Ras Protein similarity (2) #64 - Apr 2005 Kinesin similarity (1) #149 - May 2012 Leptin similarity (2) #184 - Apr 2015 Glucagon similarity (1) #202 - Oct 2016 Dipeptidyl Peptidase 4 similarity (2) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #208 - Apr 2017 Glucose Transporters similarity (1) #167 - Nov 2013 SNARE Proteins similarity (1) #54 - Jun 2004 Acetylcholinesterase similarity (1) #195 - Mar 2016 RAF Protein Kinases similarity (1) #94 - Oct 2007 Superoxide Dismutase similarity (1) #57 - Sep 2004 Catalase similarity (1) #39 - Mar 2003 lac Repressor similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#194 - Feb 2016
Designer Insulins
similarity (22)
#14 - Feb 2001
Insulin
similarity (21)
#222 - Jun 2018
Proteins and Nanoparticles
similarity (20)
#182 - Feb 2015
Insulin receptor
similarity (13)
#52 - Apr 2004
Growth Hormone
similarity (8)
#148 - Apr 2012
Ras Protein
similarity (2)
#64 - Apr 2005
Kinesin
similarity (1)
#149 - May 2012
Leptin
similarity (2)
#184 - Apr 2015
Glucagon
similarity (1)
#202 - Oct 2016
Dipeptidyl Peptidase 4
similarity (2)
#258 - Jun 2021
Glucocorticoid Receptor and Dexamethasone
similarity (1)
#208 - Apr 2017
Glucose Transporters
similarity (1)
#167 - Nov 2013
SNARE Proteins
similarity (1)
#54 - Jun 2004
Acetylcholinesterase
similarity (1)
#195 - Mar 2016
RAF Protein Kinases
similarity (1)
#94 - Oct 2007
Superoxide Dismutase
similarity (1)
#57 - Sep 2004
Catalase
similarity (1)
#39 - Mar 2003
lac Repressor
similarity (1)

Deposited unit

A: Insulin, chain B

B: Insulin, chain A

C: Insulin, chain B

D: Insulin, chain A

E: Insulin, chain B

F: Insulin, chain A

G: Insulin, chain B

H: Insulin, chain A

I: Insulin, chain B

J: Insulin, chain A

K: Insulin, chain B

L: Insulin, chain A

M: Insulin, chain B

N: Insulin, chain A

O: Insulin, chain B

P: Insulin, chain A

Q: Insulin, chain B

R: Insulin, chain A

S: Insulin, chain B

T: Insulin, chain A

U: Insulin, chain B

V: Insulin, chain A

W: Insulin, chain B

X: Insulin, chain A

hetero molecules

71.7 kDa, 24 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Insulin, chain B

B: Insulin, chain A

C: Insulin, chain B

D: Insulin, chain A

E: Insulin, chain B

F: Insulin, chain A

G: Insulin, chain B

H: Insulin, chain A

I: Insulin, chain B

J: Insulin, chain A

K: Insulin, chain B

L: Insulin, chain A

hetero molecules

defined by author&software
35.9 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

M: Insulin, chain B

N: Insulin, chain A

O: Insulin, chain B

P: Insulin, chain A

Q: Insulin, chain B

R: Insulin, chain A

S: Insulin, chain B

T: Insulin, chain A

U: Insulin, chain B

V: Insulin, chain A

W: Insulin, chain B

X: Insulin, chain A

hetero molecules

defined by author&software
35.8 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	40.599, 47.425, 78.705
Angle α, β, γ (deg.)	89.960, 89.930, 73.410
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	chain A	A	2 - 20
2	1	1	chain C	C	1 - 20
3	1	1	chain E	E	1 - 20
4	1	1	chain G	G	1 - 20
5	1	1	chain I	I	1 - 21
6	1	1	chain K	K	1 - 21
7	1	1	chain M	M	1 - 21
8	1	1	chain O	O	1 - 21
9	1	1	chain Q	Q	1 - 21
10	1	1	chain S	S	1 - 21
11	1	1	chain U	U	1 - 21
12	1	1	chain W	W	2 - 21
1	1	2	chain B	B	2 - 303
2	1	2	chain D	D	2 - 28
3	1	2	chain F	F	2 - 27
4	1	2	chain H	H	1 - 28
5	1	2	chain J	J	2 - 29
6	1	2	chain L	L	1 - 28
7	1	2	chain N	N	2 - 303
8	1	2	chain P	P	2 - 304
9	1	2	chain R	R	2 - 28
10	1	2	chain T	T	1 - 28
11	1	2	chain V	V	2 - 28
12	1	2	chain X	X	3 - 28

NCS ensembles :

ID
1
2

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Insulin, chain ... , 2 types, 24 molecules ACEGIKMOQSUWBDFHJLNPRTVX

#1: Protein/peptide	Insulin, chain B / Mass: 2383.698 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: INS / Production host: Escherichia coli (E. coli) / References: UniProt: P01308
#2: Protein/peptide	Insulin, chain A / Mass: 3469.934 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: INS / Production host: Escherichia coli (E. coli) / References: UniProt: P01308

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Non-polymers , 4 types, 21 molecules

#3: Chemical	ChemComp-IPH / PHENOL / Phenol Mass: 94.111 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₆H₆O
#4: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#5: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 2 / 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: 1.97 Å³/Da / Density % sol: 37.41 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 300mM Tris pH 8, 17mM Zinc Acetate, 1% phenol, 425mM Sodium Citrate, 15% Acetone Temp details: Room Temperature

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

SSRL

/ Beamline: BL12-2 / Wavelength: 0.9795 Å

Detector

Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 10, 2016

Radiation

Monochromator: LIQUID NITROGEN-COOLED DOUBLE CRYSTAL K-B FOCUSING MIRRORS
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9795 Å / Relative weight: 1

Reflection

Resolution: 1.72→39.35 Å / Num. obs: 49838 / % possible obs: 83.6 % / Redundancy: 6 % / B_iso Wilson estimate: 50.61 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.102 / R_pim(I) all: 0.044 / R_rim(I) all: 0.111 / Net I/σ(I): 5.3 / Num. measured all: 298388 / Scaling rejects: 46

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique all	CC_1/2	R_pim(I) all	R_rim(I) all	Net I/σ(I) obs	% possible all
1.72-1.76	4.5	3.725	5064	1115	0.804	1.757	4.126	0.3	32.2
8.78-39.35	6.3	0.041	2520	401	0.998	0.017	0.044	20.2	90.1

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Processing

Software

Name	Version	Classification
PHENIX		refinement
Aimless	0.3.11	data scaling
PDB_EXTRACT	3.22	data extraction
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1EV6

1ev6

Resolution: 2.25→34.895 Å / SU ML: 0.38 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 42.26 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2922	1103	4.74 %
R_work	0.2432	22153	-
obs	0.2456	23256	87.2 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 157.34 Å² / B_iso mean: 79.4051 Å² / B_iso min: 29.44 Å²

Refinement step

Cycle: final / Resolution: 2.25→34.895 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4030	0	91	2	4123
B_iso mean	-	-	60.69	37.31	-
Num. residues	-	-	-	-	572

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	4219
X-RAY DIFFRACTION	f_angle_d	0.678	5682
X-RAY DIFFRACTION	f_chiral_restr	0.027	664
X-RAY DIFFRACTION	f_plane_restr	0.002	705
X-RAY DIFFRACTION	f_dihedral_angle_d	13.758	1268

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	2	C	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	3	E	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	4	G	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	5	I	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	6	K	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	7	M	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	8	O	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	9	Q	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	10	S	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	11	U	969	X-RAY DIFFRACTION	10.231	TORSIONAL
1	12	W	969	X-RAY DIFFRACTION	10.231	TORSIONAL
2	1	B	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	2	D	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	3	F	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	4	H	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	5	J	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	6	L	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	7	N	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	8	P	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	9	R	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	10	T	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	11	V	1249	X-RAY DIFFRACTION	10.231	TORSIONAL
2	12	X	1249	X-RAY DIFFRACTION	10.231	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 8

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.25-2.3524	0.3845	134	0.3752	2779	2913	88
2.3524-2.4764	0.3956	130	0.3572	2661	2791	84
2.4764-2.6315	0.3832	113	0.3236	2799	2912	86
2.6315-2.8346	0.3822	164	0.2882	2784	2948	90
2.8346-3.1197	0.3201	124	0.3009	2861	2985	89
3.1197-3.5707	0.2931	156	0.2551	2708	2864	87
3.5707-4.4972	0.2531	149	0.2015	2837	2986	89
4.4972-34.8989	0.2553	133	0.1983	2724	2857	85

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	0.4123	-0.7986	-0.5858	1.5482	1.1359	0.8332	-0.5445	1.1131	-0.0935	-0.9375	0.2816	-0.8848	0.4289	0.7464	-0.0358	1.9021	0.1106	0.9909	1.8984	0.3317	1.5096	21.1299	-17.2037	-18.2428
2	8.2518	-0.4087	6.9214	5.5315	-0.7684	5.8938	-2.2117	1.5874	3.5237	-0.7921	-0.5069	-2.3389	-0.8535	1.4609	2.6088	1.3463	-0.1194	0.2675	1.059	0.3224	2.6317	21.1675	-11.1798	-18.1504
3	0.6289	-0.6213	-0.1741	6.0919	3.5305	2.1102	0.5607	0.3729	0.538	-1.2716	0.1408	-0.8802	-0.6505	0.491	-0.7205	2.3375	-0.2201	0.6415	0.7214	-0.1682	0.9584	12.8121	-14.7783	-24.5159
4	6.0067	0.8327	-4.5645	8.636	1.4081	7.9443	-0.0924	0.244	-1.1242	-2.354	0.7687	-1.1514	0.1388	1.025	-0.486	1.0812	-0.2026	0.2344	0.6906	-0.2401	0.8301	11.6247	-15.8424	-13.3958
5	0.5061	0.3957	-0.9429	3.3978	-1.5242	4.3016	-0.3611	0.5412	-0.7511	-1.0843	0.0521	-1.0719	0.3216	0.1437	0.2141	1.4728	-0.4751	0.6695	1.0094	-0.1856	1.0147	10.5941	-22.2825	-18.7912
6	3.0273	0.1894	-1.7449	1.798	-1.1532	1.6522	0.3769	-0.5333	-0.8532	0.1292	-0.2936	0.7451	0.9059	-0.6929	-0.0253	1.0189	-0.4534	-0.4116	1.0469	0.2671	1.2262	-4.7437	-25.8299	-10.5331
7	9.4424	3.1892	1.1934	6.8418	-3.8718	8.4078	0.0275	1.0877	-0.6005	-1.6175	-0.2878	3.2389	1.0235	-1.7323	0.1519	0.933	-0.1471	-0.1632	1.0488	-0.1628	0.974	-5.008	-24.8485	-4.1689
8	2.2995	-2.1404	-0.1679	2.0598	-0.2158	6.098	-0.0452	0.3481	-0.8524	-1.5319	0.3809	0.9788	1.3467	0.1878	-0.2382	1.5838	-0.3681	-0.0718	0.7769	-0.1075	1.1012	3.1254	-31.5506	-7.0764
9	3.2637	0.9725	2.3637	3.3501	-3.1249	6.5662	-0.0781	0.876	-0.6161	-2.0664	0.0411	0.0356	0.7618	-0.0598	0.0292	0.7838	-0.0957	-0.0529	0.6208	-0.0912	0.5168	4.5111	-20.3766	-9.3733
10	0.089	0.1554	0.2919	0.5095	0.9224	1.6577	0.0369	0.328	-0.5059	-1.293	-0.5523	0.7029	-0.7209	-0.0345	-0.7736	1.4422	-0.3818	0.0659	0.6205	-1.1035	0.6087	5.7279	-24.8191	-17.1115
11	0.5736	0.2313	-0.0654	0.6787	0.801	1.1836	-0.024	0.2825	-0.337	-0.3584	0.8752	-1.04	0.166	0.8299	-0.3658	0.6338	-0.2068	-0.2162	1.0134	-0.6542	1.8119	21.2988	0.9373	-0.3693
12	4.4679	-5.0552	-3.4653	6.1291	3.1349	4.2932	0.1	-2.4157	0.289	-0.1437	0.3724	-1.4634	-1.3931	0.2888	-0.4103	0.6866	-0.2026	-0.1432	0.8964	-0.0297	0.6632	13.6082	6.0196	2.9953
13	9.5168	-0.4803	-1.5569	2.4224	0.5897	9.001	0.4669	0.5704	-1.4704	-1.0244	-0.0907	-0.7397	-0.8883	0.9995	-0.2789	0.5501	-0.0267	-0.0133	0.5346	-0.136	0.6431	11.5147	-2.0127	-3.6056
14	2.7606	0.245	4.0243	9.389	-2.453	6.7161	-0.9864	0.1559	1.206	-0.7885	-0.2598	-1.3149	-1.8339	1.0432	0.7509	1.0152	-0.302	-0.3905	0.7963	0.1956	0.9034	10.9956	5.3649	-7.1272
15	5.2106	5.5527	-4.2446	5.9911	-4.9296	7.6055	0.1293	2.0302	-0.0336	-1.2626	0.8967	1.1037	-0.2378	-0.8916	-0.7032	1.0263	-0.0734	-0.4011	1.0626	-0.0319	0.7376	-5.0498	0.3372	-12.9926
16	0.1495	0.0235	1.0386	1.3918	-0.6939	7.7693	0.1398	0.2974	-0.0301	0.0067	0.0494	0.3814	-0.1926	-0.9597	-0.1395	1.0943	-0.2662	-0.4027	1.4069	0.3492	0.7041	-5.0994	-5.9518	-16.0068
17	3.6303	0.543	-0.0617	3.7414	2.707	4.123	0.9855	0.5475	0.3032	-0.4905	0.4003	0.4022	-0.5855	-0.1763	-0.8	1.8659	-0.1402	-0.0619	1.1044	0.3678	0.6225	3.0593	-0.3265	-20.4565
18	4.8503	-2.1572	6.3816	8.6647	-2.2403	8.466	-0.1968	0.1648	0.4883	-1.6102	0.4884	0.1613	-1.2784	0.4882	-0.3196	0.9241	-0.1441	-0.0352	0.4645	-0.128	0.4574	4.2441	-3.7452	-9.6532
19	4.8705	0.6595	4.522	7.7647	3.5395	5.3633	-0.9995	0.5753	1.4596	-1.8392	0.3362	0.3727	-2.2079	0.1296	0.4051	1.1719	-0.1553	-0.2898	0.7787	0.1895	0.6917	6.0562	4.9142	-9.8851
20	1.6912	1.674	-0.6492	1.6848	-0.74	0.6128	0.0878	0.5749	-0.1198	-0.3147	-0.4224	-1.5217	0.5604	0.6523	0.3716	0.9323	0.5074	-0.2868	0.9502	-0.2925	1.8336	21.2523	-22.2721	3.6562
21	8.1519	6.0835	4.5762	4.6272	3.597	8.2126	0.1339	-0.3631	-0.9801	0.3921	0.094	-0.2089	1.6262	1.0304	-0.0444	0.9783	0.2907	-0.3244	0.5411	-0.2057	0.872	12.6894	-26.9339	8.2684
22	7.0572	4.6415	0.8751	3.1008	0.2812	5.8738	0.1672	0.3627	0.3242	0.2674	0.2611	-0.8181	0.5147	0.6981	-0.3382	0.3075	0.1226	0.0326	0.6377	-0.1361	0.8209	11.5837	-17.9387	3.1132
23	9.298	-5.1421	3.1456	3.8044	-4.1243	9.7329	-0.6619	-1.0973	0.4126	1.3564	0.4404	-1.5662	-0.4714	1.2324	0.4823	0.6261	0.3548	-0.2745	0.7793	-0.1104	0.8929	13.0516	-17.0543	11.5968
24	1.2911	0.7233	-0.0527	4.9817	-0.394	0.9596	-0.076	-0.2452	-0.2537	0.2746	-0.096	0.8857	-0.4304	-1.3441	0.0927	0.4715	0.0882	0.3888	1.0056	-0.2067	0.6858	-5.003	-7.2169	8.0082
25	0.9638	-0.4379	-1.2553	2.0259	1.4918	3.019	-0.1547	-0.0256	0.0122	0.4541	0.0546	0.0033	0.1072	-0.3798	-0.1726	1.0738	0.5287	0.1382	0.8273	-0.4052	0.106	3.7536	-4.4449	13.3392
26	3.5866	-2.5554	-1.7189	3.382	-1.8683	6.9663	0.3184	0.2258	-0.1922	0.7195	0.5192	-0.3683	0.6178	-0.2002	-0.6868	0.2854	0.0631	-0.0752	0.4996	-0.0257	0.3844	4.1721	-11.9157	4.6143
27	6.4391	-4.8385	2.4705	6.1624	-2.5045	5.961	0.2388	0.1631	-0.7725	0.3529	0.0236	-0.0514	-0.0704	-0.6576	-0.4363	0.7443	0.5153	-0.1003	0.706	0.0675	0.6337	6.1346	-15.9333	12.3409
28	0.2309	0.0604	0.2773	3.4722	-3.3937	3.8038	0.2765	0.2361	0.1244	-1.3944	0.6951	-0.9562	1.2347	0.6067	-0.5992	1.1228	0.3589	0.2919	1.3974	0.0695	0.5139	7.916	5.2543	20.4469
29	7.6337	-3.7225	3.3825	4.6931	-3.96	6.7472	0.875	0.9516	-0.2496	-1.4139	-0.3227	-0.0812	0.5081	1.4648	-0.1733	0.5541	-0.0195	0.204	0.5649	-0.108	0.3481	2.8663	8.9192	17.676
30	6.8524	-0.0406	3.7626	7.9387	0.5905	6.0219	-0.2539	-0.6246	0.6468	-0.3093	-0.3038	-0.0056	0.5347	-0.4902	0.4516	0.3289	0.0445	-0.0364	0.4712	0.0347	0.3939	-1.9041	6.9061	25.4456
31	7.5536	5.5324	3.9541	4.4411	2.3596	2.8429	0.4173	1.9746	-0.6123	-1.8432	-0.3084	-0.9717	1.4067	1.5143	-0.0667	0.58	0.0602	-0.0394	0.5963	-0.1	0.4537	-2.5709	0.3028	20.7237
32	0.2314	0.1179	-0.6005	0.4308	-1.3082	4.3085	0.1907	-0.1916	-0.5256	0.4829	-0.2433	0.9734	1.133	-1.0132	-0.0634	0.6069	-0.3765	0.188	0.49	0.0151	1.5975	-18.2477	-2.6433	31.8467
33	9.8647	-2.4603	2.5013	2.4627	-2.4848	2.7115	0.8146	-0.6322	-2.0847	-0.0306	-0.4771	1.1564	1.6113	-0.6662	-0.2946	0.932	-0.2793	-0.1919	0.5441	0.0156	0.938	-9.9879	-8.8305	31.7141
34	6.2531	3.5108	1.7936	9.3015	-1.6001	2.4914	0.8005	0.3846	0.8147	-0.1361	-1.2338	0.2429	0.6496	-0.1965	0.4353	0.535	0.0922	0.0874	0.4681	-0.0346	0.4788	-8.8129	2.3121	29.9754
35	8.2718	-7.3489	-7.7867	9.7017	6.0273	7.5972	0.0697	1.5945	-0.9065	-0.2772	-1.1052	0.4128	1.918	-1.213	0.8672	0.4925	0.1064	0.1381	0.638	-0.0186	0.5229	-7.5811	-2.1045	22.4027
36	8.651	0.1694	2.0142	7.1651	5.3631	4.8938	1.5908	-0.9874	-0.4411	1.3739	0.3728	-0.9468	-0.8438	2.1265	-1.7446	0.9007	-0.1264	-0.174	0.7767	-0.0477	0.9151	7.6577	25.4304	36.4292
37	3.8435	-4.3166	-4.4246	4.9253	5.0208	5.1254	-0.1346	-0.3575	0.3771	0.1019	1.2119	-0.5697	-0.0097	1.1437	-0.8079	1.599	-0.3822	-0.5439	0.9724	0.1583	0.9168	7.8951	21.9151	41.8783
38	5.0889	3.8341	-1.4609	7.231	-0.86	7.0319	1.2241	-1.6627	0.4581	2.1359	-0.6332	-0.5156	-1.2202	0.3497	-0.3483	1.7371	-0.3786	-0.2076	0.6695	0.0124	0.7537	-0.4706	29.119	41.9806
39	7.2521	5.9488	3.8133	7.0519	-0.1193	7.0141	0.1907	-0.4157	0.5028	0.589	-0.3434	0.9096	-1.9709	-0.5026	0.0173	0.8264	0.0479	-0.0277	0.4283	0.1028	0.5242	-2.0513	20.6364	35.7234
40	5.9075	-3.9086	6.3229	8.8169	-0.7819	8.6282	-0.4796	-0.6884	1.7801	-0.3957	-0.0515	-0.6762	-2.7746	0.4266	0.316	0.7364	-0.0708	-0.043	0.4074	-0.1559	0.7258	-2.6816	28.0419	32.5614
41	2.1213	0.7701	-2.7204	0.9658	-0.3262	4.13	0.5265	0.3969	-0.3517	-0.1698	0.3112	1.8664	-0.3777	-1.6462	-0.4189	0.6253	0.3842	-0.293	1.3051	0.2214	1.379	-18.2264	20.0243	24.3741
42	1.3671	-0.7305	0.4275	1.1406	-0.9804	1.4046	0.4278	0.5278	-0.0891	-0.2194	0.114	0.0521	0.0788	-0.3095	0.0163	0.9141	0.6094	-0.5598	0.7045	0.0474	1.2389	-9.8416	23.0212	18.9543
43	7.3001	-1.4907	-0.324	0.9173	1.6786	4.4791	-0.0239	-0.5718	0.8397	0.5774	-0.0742	1.3764	-1.4424	-0.0559	-0.1329	0.4983	0.0557	0.078	0.3865	-0.016	0.8595	-9.3546	18.944	29.7017
44	1.7952	0.1839	3.5221	7.4577	0.958	6.9525	0.714	-0.6752	2.4038	-0.0969	0.2335	1.5965	-1.995	-0.1887	-0.7406	0.6489	-0.0099	0.1175	0.4512	-0.1795	1.0922	-7.376	27.6215	29.321
45	1.9252	2.5489	3.2486	3.4555	3.9414	7.062	0.6995	0.2763	-0.2782	1.327	-0.0757	-0.7688	1.0497	1.3796	-0.4414	0.9666	0.0716	-0.2594	0.8144	0.1977	0.8786	7.5119	0.3984	43.3003
46	2.3572	-0.8016	2.0904	5.4946	-2.9517	3.1258	-0.0978	-0.4131	0.0874	0.8262	-0.7599	-0.2238	-0.07	0.8648	-0.2211	1.7013	-0.101	-0.0303	0.8313	0.2574	0.2724	-0.6113	-4.3593	47.4453
47	6.7466	-1.7747	-1.323	6.3883	-4.9112	8.3955	0.247	-0.5319	0.3316	2.1611	-0.5187	0.3229	0.1034	0.6549	0.3939	1.1907	-0.1627	-0.0206	0.6269	0.0647	0.5205	-2.168	4.6995	42.5302
48	5.3208	1.3085	-2.8675	6.0231	-5.1316	6.1914	-0.0936	-0.7867	-0.1391	1.4069	-0.44	-0.5033	-1.1359	1.1455	0.2403	1.5727	-0.4337	-0.1223	0.8809	0.3147	0.533	-2.7098	4.0507	50.5741
49	7.136	-5.4684	-1.0548	5.5405	2.1341	4.2196	-0.0775	-1.3154	2.2994	3.0672	-0.546	0.8534	-1.3316	-1.6771	0.5108	1.6476	-0.2035	0.6171	0.9744	-0.4852	1.5416	-18.8222	12.5523	48.3585
50	1.9044	-3.5301	-1.4508	7.385	1.7559	2.2245	-0.0823	0.2456	0.0059	0.9384	-0.3446	0.9775	-0.2366	-1.4558	0.4267	1.4272	0.0212	0.5123	1.2475	-0.357	1.499	-18.4725	17.8456	45.0702
51	5.5038	-0.2284	-4.3904	2.6035	-0.2305	6.0705	-0.1736	-0.6977	-0.0264	0.9013	0.3388	0.6373	-0.3238	-0.4851	-0.116	2.2527	-0.6484	0.6095	1.0987	-0.2101	0.9531	-10.478	17.1804	53.277
52	3.4515	1.864	-2.2652	4.2701	2.3062	5.2964	0.7995	-1.319	-0.9842	2.8313	-0.8527	0.2703	-0.1499	-0.3523	0.0746	1.1911	-0.0516	0.0462	0.656	0.1088	0.7305	-9.9242	10.9247	42.8391
53	3.4365	-0.0662	0.6515	2.1691	-2.786	7.6924	0.7279	-0.5411	0.064	1.3521	-0.0086	-0.1098	-1.3746	-0.3396	-0.2651	1.8674	-0.5447	0.1252	1.0958	0.1536	0.4987	-5.4568	9.2042	52.1698

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 6 )	A	2 - 6
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 7 through 12 )	A	7 - 12
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 13 through 20 )	A	13 - 20
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 2 through 22 )	B	2 - 22
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 23 through 27 )	B	23 - 27
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 1 through 6 )	C	1 - 6
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 7 through 12 )	C	7 - 12
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 13 through 20 )	C	13 - 20
9	X-RAY DIFFRACTION	9	chain 'D' and (resid 2 through 22 )	D	2 - 22
10	X-RAY DIFFRACTION	10	chain 'D' and (resid 23 through 27 )	D	23 - 27
11	X-RAY DIFFRACTION	11	chain 'E' and (resid 1 through 12 )	E	1 - 12
12	X-RAY DIFFRACTION	12	chain 'E' and (resid 13 through 20 )	E	13 - 20
13	X-RAY DIFFRACTION	13	chain 'F' and (resid 2 through 22 )	F	2 - 22
14	X-RAY DIFFRACTION	14	chain 'F' and (resid 23 through 27 )	F	23 - 27
15	X-RAY DIFFRACTION	15	chain 'G' and (resid 1 through 6 )	G	1 - 6
16	X-RAY DIFFRACTION	16	chain 'G' and (resid 7 through 12 )	G	7 - 12
17	X-RAY DIFFRACTION	17	chain 'G' and (resid 13 through 20 )	G	13 - 20
18	X-RAY DIFFRACTION	18	chain 'H' and (resid 1 through 22 )	H	1 - 22
19	X-RAY DIFFRACTION	19	chain 'H' and (resid 23 through 27 )	H	23 - 27
20	X-RAY DIFFRACTION	20	chain 'I' and (resid 1 through 12 )	I	1 - 12
21	X-RAY DIFFRACTION	21	chain 'I' and (resid 13 through 21 )	I	13 - 21
22	X-RAY DIFFRACTION	22	chain 'J' and (resid 2 through 22 )	J	2 - 22
23	X-RAY DIFFRACTION	23	chain 'J' and (resid 23 through 29 )	J	23 - 29
24	X-RAY DIFFRACTION	24	chain 'K' and (resid 1 through 12 )	K	1 - 12
25	X-RAY DIFFRACTION	25	chain 'K' and (resid 13 through 21 )	K	13 - 21
26	X-RAY DIFFRACTION	26	chain 'L' and (resid 1 through 22 )	L	1 - 22
27	X-RAY DIFFRACTION	27	chain 'L' and (resid 23 through 27 )	L	23 - 27
28	X-RAY DIFFRACTION	28	chain 'M' and (resid 1 through 6 )	M	1 - 6
29	X-RAY DIFFRACTION	29	chain 'M' and (resid 7 through 21 )	M	7 - 21
30	X-RAY DIFFRACTION	30	chain 'N' and (resid 2 through 22 )	N	2 - 22
31	X-RAY DIFFRACTION	31	chain 'N' and (resid 23 through 27 )	N	23 - 27
32	X-RAY DIFFRACTION	32	chain 'O' and (resid 1 through 12 )	O	1 - 12
33	X-RAY DIFFRACTION	33	chain 'O' and (resid 13 through 21 )	O	13 - 21
34	X-RAY DIFFRACTION	34	chain 'P' and (resid 2 through 22 )	P	2 - 22
35	X-RAY DIFFRACTION	35	chain 'P' and (resid 23 through 27 )	P	23 - 27
36	X-RAY DIFFRACTION	36	chain 'Q' and (resid 1 through 6 )	Q	1 - 6
37	X-RAY DIFFRACTION	37	chain 'Q' and (resid 7 through 12 )	Q	7 - 12
38	X-RAY DIFFRACTION	38	chain 'Q' and (resid 13 through 21 )	Q	13 - 21
39	X-RAY DIFFRACTION	39	chain 'R' and (resid 2 through 22 )	R	2 - 22
40	X-RAY DIFFRACTION	40	chain 'R' and (resid 23 through 27 )	R	23 - 27
41	X-RAY DIFFRACTION	41	chain 'S' and (resid 1 through 12 )	S	1 - 12
42	X-RAY DIFFRACTION	42	chain 'S' and (resid 13 through 21 )	S	13 - 21
43	X-RAY DIFFRACTION	43	chain 'T' and (resid 1 through 22 )	T	1 - 22
44	X-RAY DIFFRACTION	44	chain 'T' and (resid 23 through 27 )	T	23 - 27
45	X-RAY DIFFRACTION	45	chain 'U' and (resid 1 through 12 )	U	1 - 12
46	X-RAY DIFFRACTION	46	chain 'U' and (resid 13 through 21 )	U	13 - 21
47	X-RAY DIFFRACTION	47	chain 'V' and (resid 2 through 22 )	V	2 - 22
48	X-RAY DIFFRACTION	48	chain 'V' and (resid 23 through 27 )	V	23 - 27
49	X-RAY DIFFRACTION	49	chain 'W' and (resid 2 through 6 )	W	2 - 6
50	X-RAY DIFFRACTION	50	chain 'W' and (resid 7 through 12 )	W	7 - 12
51	X-RAY DIFFRACTION	51	chain 'W' and (resid 13 through 21 )	W	13 - 21
52	X-RAY DIFFRACTION	52	chain 'X' and (resid 3 through 18 )	X	3 - 18
53	X-RAY DIFFRACTION	53	chain 'X' and (resid 19 through 27 )	X	19 - 27

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Insulin, chain ... , 2 types, 24 molecules ACEGIKMOQSUWBDFHJLNPRTVX

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Non-polymers , 4 types, 21 molecules

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