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Yorodumi

- PDB-7umu: Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethy... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7umu

Title

Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor

Components

Dual specificity protein phosphatase 10

Keywords

HYDROLASE/INHIBITOR / phosphatase / protein-tyrosine phosphatase / dual specificity phosphatase / phosphatase-inhibitor complex / HYDROLASE-INHIBITOR complex

Function / homology

Function and homology information

negative regulation of epithelium regeneration / MAP kinase phosphatase activity / protein tyrosine/threonine phosphatase activity / MAP kinase tyrosine phosphatase activity / regulation of adaptive immune response / MAP kinase tyrosine/serine/threonine phosphatase activity / regulation of brown fat cell differentiation / negative regulation of p38MAPK cascade / negative regulation of epithelial cell migration / peptidyl-threonine dephosphorylation ...negative regulation of epithelium regeneration / MAP kinase phosphatase activity / protein tyrosine/threonine phosphatase activity / MAP kinase tyrosine phosphatase activity / regulation of adaptive immune response / MAP kinase tyrosine/serine/threonine phosphatase activity / regulation of brown fat cell differentiation / negative regulation of p38MAPK cascade / negative regulation of epithelial cell migration / peptidyl-threonine dephosphorylation / negative regulation of JUN kinase activity / negative regulation of oligodendrocyte differentiation / Signaling by MAPK mutants / RAF-independent MAPK1/3 activation / JUN kinase binding / negative regulation of JNK cascade / negative regulation of stress-activated MAPK cascade / positive regulation of regulatory T cell differentiation / dephosphorylation / peptidyl-tyrosine dephosphorylation involved in inactivation of protein kinase activity / mitogen-activated protein kinase p38 binding / histone H2AXS140 phosphatase activity / RNA polymerase II CTD heptapeptide repeat Y1 phosphatase activity / RNA polymerase II CTD heptapeptide repeat T4 phosphatase activity / RNA polymerase II CTD heptapeptide repeat S2 phosphatase activity / RNA polymerase II CTD heptapeptide repeat S5 phosphatase activity / RNA polymerase II CTD heptapeptide repeat S7 phosphatase activity / MAP kinase serine/threonine phosphatase activity / calmodulin-dependent protein phosphatase activity / myosin phosphatase activity / protein-serine/threonine phosphatase / oligodendrocyte differentiation / phosphatase activity / negative regulation of respiratory burst involved in inflammatory response / stress-activated MAPK cascade / protein-tyrosine-phosphatase / protein tyrosine phosphatase activity, metal-dependent / histone H2AXY142 phosphatase activity / non-membrane spanning protein tyrosine phosphatase activity / negative regulation of cell migration / negative regulation of ERK1 and ERK2 cascade / Negative regulation of MAPK pathway / negative regulation of epithelial cell proliferation / response to lipopolysaccharide / signal transduction / nucleoplasm / nucleus / cytosol / cytoplasm
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.51 Å

Authors

Gannam, Z.T.K. / Jamali, H. / Lolis, E. / Anderson, K.S. / Ellman, J.A. / Bennett, A.M.

Funding support

United States, 4items

Organization	Grant number	Country
National Institutes of Health/National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIH/NIAMS)	AR66003	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM122473	United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	AI055403	United States
National Institutes of Health/National Institute on Minority Health and Health Disparities (NIH/NIMHD)	MD122473	United States

Citation

Journal: Eur.J.Med.Chem. / Year: 2022
Title: Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Authors: Gannam, Z.T.K. / Jamali, H. / Kweon, O.S. / Herrington, J. / Shillingford, S.R. / Papini, C. / Gentzel, E. / Lolis, E. / Bennett, A.M. / Ellman, J.A. / Anderson, K.S.

History

Deposition	Apr 7, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 5, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	7umu.cif.gz	449.5 KB	Display	PDBx/mmCIF format
PDB format	pdb7umu.ent.gz	310.5 KB	Display	PDB format
PDBx/mmJSON format	7umu.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7umu_validation.pdf.gz	1.9 MB	Display	wwPDB validaton report
Full document	7umu_full_validation.pdf.gz	2 MB	Display
Data in XML	7umu_validation.xml.gz	34.3 KB	Display
Data in CIF	7umu_validation.cif.gz	42.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/um/7umu ftp://data.pdbj.org/pub/pdb/validation_reports/um/7umu	HTTPS FTP

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Related structure data

Related structure data	7u4oC 7u4rC 7umvC 7un0C 7un4C 6mc1S S: Starting model for refinement C: citing same article (ref.)
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
Related items in Molecule of the Month	#145 - Jan 2012 Messenger RNA Capping similarity (9) #126 - Jun 2010 Epidermal Growth Factor similarity (6) #92 - Aug 2007 Anabolic Steroids similarity (1) #225 - Sep 2018 Phytase similarity (5) #127 - Jul 2010 Crystallins similarity (1) #174 - Jun 2014 GFP-like Proteins similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1)

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Assembly

Deposited unit

A: Dual specificity protein phosphatase 10

B: Dual specificity protein phosphatase 10

C: Dual specificity protein phosphatase 10

D: Dual specificity protein phosphatase 10

E: Dual specificity protein phosphatase 10

F: Dual specificity protein phosphatase 10

hetero molecules

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

A: Dual specificity protein phosphatase 10

hetero molecules

defined by author
Evidence: gel filtration
17.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: Dual specificity protein phosphatase 10

hetero molecules

defined by author
17.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: Dual specificity protein phosphatase 10

hetero molecules

defined by author
17.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

D: Dual specificity protein phosphatase 10

hetero molecules

defined by author
17.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

E: Dual specificity protein phosphatase 10

hetero molecules

defined by author
17.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

F: Dual specificity protein phosphatase 10

hetero molecules

defined by author
17.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	65.650, 129.260, 82.840
Angle α, β, γ (deg.)	90.000, 91.950, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and resid 321 through 465)
d_2	ens_1	(chain "B" and resid 321 through 465)
d_3	ens_1	(chain "C" and resid 321 through 465)
d_4	ens_1	(chain "D" and resid 321 through 465)
d_5	ens_1	(chain "E" and resid 321 through 465)
d_6	ens_1	(chain "F" and resid 321 through 465)

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	GLU	GLY	A	3 - 147
d_2	1	ens_1	GLU	GLY	D	2 - 146
d_3	1	ens_1	GLU	GLY	G	2 - 146
d_4	1	ens_1	GLU	GLY	J	1 - 145
d_5	1	ens_1	GLU	GLY	M	2 - 146
d_6	1	ens_1	GLU	GLY	O	2 - 146

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Components

#1: Protein	Dual specificity protein phosphatase 10 / Mitogen-activated protein kinase phosphatase 5 / MKP-5 Mass: 17449.961 Da / Num. of mol.: 6 / Fragment: UNP residues 320-467 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: DUSP10, MKP5 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: Q9Y6W6, protein-serine/threonine phosphatase, protein-tyrosine-phosphatase
#2: Chemical	ChemComp-NUN / 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one Mass: 310.413 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₈H₁₈N₂OS / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-DTT / 2,3-DIHYDROXY-1,4-DITHIOBUTANE / 1,4-DITHIOTHREITOL Mass: 154.251 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₄H₁₀O₂S₂
Has ligand of interest	Y

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.36 Å³/Da / Density % sol: 63.34 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 100 mM HEPES (pH 7.5) 200 mM ammonium acetate 25% (w/v) PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.98 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jul 15, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.98 Å / Relative weight: 1
Reflection	Resolution: 2.51→48.48 Å / Num. obs: 92335 / % possible obs: 99.77 % / Redundancy: 3.7 % / B_iso Wilson estimate: 43.25 Å² / CC_1/2: 0.994 / CC star: 0.998 / R_merge(I) obs: 0.1324 / R_pim(I) all: 0.07974 / Net I/σ(I): 10.05
Reflection shell	Resolution: 2.51→2.6 Å / Redundancy: 3.7 % / R_merge(I) obs: 1.111 / Mean I/σ(I) obs: 1.58 / Num. unique obs: 17403 / CC_1/2: 0.512 / CC star: 0.823 / R_pim(I) all: 0.6661 / % possible all: 99.85

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data scaling
PHASER		phasing
Coot		model building
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 6MC1

6mc1

Resolution: 2.51→48.48 Å / SU ML: 0.3545 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 24.5755
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2284	3927	4.26 %
R_work	0.1973	88192	-
obs	0.1986	92119	99.03 %

Solvent computation

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

Displacement parameters

B_iso mean: 49.49 Å²

Refinement step

Cycle: LAST / Resolution: 2.51→48.48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7143	0	172	0	7315

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0036	7478
X-RAY DIFFRACTION	f_angle_d	0.6483	10111
X-RAY DIFFRACTION	f_chiral_restr	0.0444	1090
X-RAY DIFFRACTION	f_plane_restr	0.0047	1302
X-RAY DIFFRACTION	f_dihedral_angle_d	19.4483	2784

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.71880295007
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	0.697397605164
ens_1	d_4	A	X-RAY DIFFRACTION	Torsion NCS	0.836423875311
ens_1	d_5	A	X-RAY DIFFRACTION	Torsion NCS	0.795599158157
ens_1	d_6	A	X-RAY DIFFRACTION	Torsion NCS	0.717221532052

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 (%)
2.51-2.54	0.3441	133	0.3265	3141	X-RAY DIFFRACTION	98.53
2.54-2.57	0.3611	140	0.3282	3081	X-RAY DIFFRACTION	98.68
2.57-2.61	0.3364	142	0.328	3198	X-RAY DIFFRACTION	98.55
2.61-2.64	0.3645	148	0.3319	3126	X-RAY DIFFRACTION	98.5
2.64-2.68	0.3566	137	0.3068	3137	X-RAY DIFFRACTION	98.82
2.68-2.72	0.3534	131	0.3013	3143	X-RAY DIFFRACTION	98.91
2.72-2.76	0.2992	159	0.2878	3124	X-RAY DIFFRACTION	98.77
2.76-2.81	0.2591	143	0.279	3138	X-RAY DIFFRACTION	98.68
2.81-2.86	0.3112	120	0.2647	3181	X-RAY DIFFRACTION	99.07
2.86-2.91	0.2977	171	0.2604	3111	X-RAY DIFFRACTION	99.18
2.91-2.96	0.2852	127	0.2622	3200	X-RAY DIFFRACTION	99.11
2.96-3.02	0.3174	128	0.2594	3095	X-RAY DIFFRACTION	99.11
3.02-3.09	0.3164	154	0.277	3176	X-RAY DIFFRACTION	99.17
3.09-3.16	0.283	132	0.2712	3166	X-RAY DIFFRACTION	99.13
3.16-3.24	0.2609	137	0.2425	3147	X-RAY DIFFRACTION	99.12
3.24-3.33	0.2348	142	0.2106	3167	X-RAY DIFFRACTION	99.19
3.33-3.43	0.2734	133	0.2195	3145	X-RAY DIFFRACTION	99.24
3.43-3.54	0.2462	134	0.1931	3165	X-RAY DIFFRACTION	99.52
3.54-3.66	0.2411	137	0.1874	3172	X-RAY DIFFRACTION	98.95
3.66-3.81	0.2206	147	0.179	3151	X-RAY DIFFRACTION	99.25
3.81-3.98	0.1935	144	0.1532	3131	X-RAY DIFFRACTION	99.27
3.98-4.19	0.1976	141	0.144	3149	X-RAY DIFFRACTION	98.92
4.19-4.46	0.1966	146	0.1411	3153	X-RAY DIFFRACTION	98.71
4.46-4.8	0.1449	141	0.1282	3138	X-RAY DIFFRACTION	98.79
4.8-5.28	0.1656	137	0.1413	3164	X-RAY DIFFRACTION	99.28
5.28-6.05	0.2019	139	0.1694	3179	X-RAY DIFFRACTION	99.49
6.05-7.61	0.2017	146	0.1777	3163	X-RAY DIFFRACTION	99.55
7.62-48.48	0.1168	138	0.1258	3151	X-RAY DIFFRACTION	99.28

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	3.39921688159	2.67743529757	-4.63311308487	4.95453459323	-5.13705643453	9.69449284903	0.407956538615	0.322967384619	0.397174705684	-0.151100774266	0.230718597194	0.295041806401	0.623786321799	-0.98769367858	-0.751270704903	0.304157201336	-0.0493091778015	-0.0664188708944	0.450186017161	-0.103405966795	0.441566405456	122.113994627	-27.5592032158	98.5205137195
2	8.23262116001	-1.07725272074	-2.78176981092	7.67628943273	1.8595817337	2.53221676227	0.196704806572	-0.846809059543	-0.0760804152282	0.510772276561	-0.118067006035	0.673977081006	-0.303986115582	-0.872692802643	0.0757120279399	0.279165163153	-0.0749109639182	0.0588393527453	0.517565882482	-0.0171395440211	0.441901326607	123.827877621	-25.3270180582	105.963600462
3	9.15329232497	-3.3678963521	1.94949145354	2.91248874685	1.54373937713	3.65221058118	0.144090446287	-0.0988307920155	-1.380755864	0.93880676349	0.473011253941	-0.41155271651	1.2655723238	-0.995676571963	-0.872784625081	0.629881400061	-0.0852965275761	0.163401860652	0.400048932175	-0.00906900223297	0.742261446703	121.032530088	-35.9432803536	106.92542167
4	3.89907335842	-0.339757056368	0.799351325279	0.951659677349	1.66715967519	3.49892091515	-0.0420307888885	-0.139398163214	-0.059998666642	0.212973831196	-0.0649345716142	0.401150460699	0.140996380208	-0.152033792068	0.199055203158	0.330934774866	0.026681602642	0.0441259370899	0.233381357746	0.0500129370491	0.340387083168	131.250360658	-27.8457224042	108.222493641
5	2.83589089912	2.68990073354	2.26348042221	3.17611351747	3.32745628917	5.28625707668	0.346294098455	0.053126231635	0.207733892433	1.22812063106	0.131003616921	0.421634910554	0.760803621113	-0.311126253036	-0.390856285714	0.452523592694	0.0406541029443	-0.0195254451999	0.348829212531	0.0615123535842	0.384294373239	134.040594207	-33.4903382148	110.88793819
6	5.0311831314	-1.43917615617	-0.0879384925284	2.71678656337	-3.93482382457	7.27093232023	0.0161982791538	0.118854333816	0.327917646793	0.263861830149	-0.152590374513	-0.811534931341	-0.725381019457	0.110723183309	0.0245001869568	0.241919846096	0.00217547026042	-0.0292502336314	0.227673234453	-0.0259679390094	0.377355631045	138.364551221	-12.6731797283	104.799955663
7	8.26324969281	4.70073862147	1.59315500443	3.30522948148	0.711198924723	2.16633480591	-0.258602902483	0.548694352127	-0.781020944681	-0.220521506443	0.668541559079	-0.737474249411	0.293064436087	0.519932968191	-0.361196345843	0.367652966102	0.0603537169212	0.0832272305594	0.408910603107	-0.0323309062478	0.368421282115	139.333730914	-28.0528514362	96.4077843652
8	0.717358672369	1.17252794569	-0.513426066242	2.79533769149	-1.89115056768	2.47777696963	-0.137570232863	0.0796602765839	-0.084827786589	-0.192238306712	-0.109316596513	0.0270014371218	-0.0142462565736	-0.149851060616	0.148822949037	0.26518635193	0.0222675323123	0.00614378405	0.280792746152	-0.0314576467411	0.382919096431	131.082763006	-22.3647215107	98.4731282452
9	3.98208177486	-1.3019928395	-1.18244247171	3.41238948673	-1.27115193493	5.15169949411	0.263925855615	0.192655343332	-0.2755626282	-0.610225843168	-0.155436815933	0.417778926841	0.199421730971	-0.169497729727	-0.154244287246	0.362195806185	0.0270694095247	-0.0353764197714	0.23121315826	-0.0415703230981	0.311103685583	126.548381843	-17.2693880372	91.2051742195
10	8.93167722888	-2.46605605557	-5.62346456195	8.44385565458	5.66431478707	5.7159143354	0.239834297955	0.152985247531	0.341840765401	-0.880956041938	-0.0544960630713	-0.535736505007	-0.856215100537	0.457299451468	-0.112888987547	0.373084955285	0.028338852898	-0.0150880504193	0.260833684389	0.0346494188397	0.352687365303	139.659990788	-12.9077032758	89.5763803936
11	8.80875158186	-1.84328732641	-0.0488696606257	1.7172839817	2.04848868381	3.70661279992	0.401402511489	-0.449305371768	-1.0037355953	-0.119668871059	-0.314142799334	0.202680213059	0.397825686062	-0.982394962086	-0.116889609163	0.794370236834	-0.0488646849995	-0.121659169515	0.714606255363	0.0100664511115	0.373089695763	144.530033101	-21.1992906136	135.937908886
12	2.73399182444	1.77614500535	2.7756196197	9.69940016872	0.901495815973	3.17757228765	0.423142393358	-0.746597979552	0.483684620765	1.18443147829	-0.144259603337	0.268460050021	-0.000554105256088	-0.672216251402	-0.121108859225	0.529046503637	0.0945142665156	0.0869181597578	0.45159093082	-0.0512210570613	0.350585527396	140.642307287	-21.2123216571	130.923065071
13	4.44374818468	1.01073952742	2.08298970522	3.13993447418	-3.06203161237	5.25518742424	1.45730068248	-0.479731542278	-0.11708595852	0.266882646098	-0.841753967174	1.91492421951	-1.72421163972	-0.816995178347	-0.454292806681	0.93193751415	0.0700656043246	0.0358217240282	0.552405074794	-0.115175875709	0.69599497258	134.736853044	-13.3541240382	133.589025938
14	4.63030883943	0.793919333815	0.612978981692	4.37504140433	1.30261360672	3.05354168446	0.440697830534	-0.0812171893479	0.188647424817	-0.140385721438	-0.266162901314	-0.302510152017	-0.247063129225	-0.125721036672	-0.021970453152	0.463625401301	0.0675371885959	-0.015900690707	0.277037398552	0.0845455528031	0.319714190411	139.289920533	-19.5036371283	123.106364855
15	7.12749893938	-4.22473391423	-0.370483147059	7.33411546666	1.22374409243	4.76994277273	0.0598835987145	0.285148473956	0.132495335811	-0.205492405584	-0.531332791934	0.425426303346	-0.188447168231	-0.0291735576019	0.422092094169	0.394120443593	-0.0260310806538	-0.0218456057934	0.229680033977	0.0383046280921	0.222271237511	142.331428515	-22.8458057069	118.55843099
16	8.34851643735	-3.51239576041	-1.90839887227	3.95164052931	5.15602920573	8.52091443306	0.0418842144346	0.045230217442	1.23708062709	-1.1618796382	-0.528581629176	-1.04023128082	-1.4337721844	1.29228023086	0.312311237124	0.717735552884	-0.0844603972367	-0.0565496839628	0.558346027617	0.300418343425	0.352043950745	153.342718347	-17.0781651796	120.856299035
17	5.91384823236	-1.64443656804	3.14691862065	0.902821342526	0.116776225511	4.07818313016	-0.111636669873	-0.0639326829675	0.544438372981	0.167802383921	-0.0988438532522	-0.357716942791	-0.607562661974	0.201195588858	0.163219332931	0.499896903545	-0.0332578278245	0.0569875542365	0.310285098026	0.0915685911757	0.33600611425	149.897995586	-22.5058781119	127.266657695
18	7.41513824013	-2.57001891363	-3.73323141613	5.57276383501	1.20898234719	2.39537094451	-0.847903098323	-0.74592721624	0.316021425962	0.209870889539	0.316651142405	-0.59064828756	0.335237954094	0.555971024524	0.353978771503	0.559039468805	-0.0340051830064	-0.183704556482	0.437708017641	0.0267606688777	0.381904764727	157.416267261	-27.5192188262	135.245905364
19	7.88640024559	-1.31862099272	-3.42869551808	8.10404551371	7.36602073414	7.37550318792	-0.363149223928	-0.0311635633449	-0.0813577829819	-0.15656351638	-0.0799315267435	-0.599593264492	-0.0809279488704	-0.0546931831697	0.203928487187	0.416068688792	0.0202592345116	0.0321862552241	0.317648523338	0.147676433729	0.268266922339	146.657067371	-33.5577291176	132.45776439
20	6.51098378163	5.29568776874	4.47090733125	4.45252178593	4.09951800576	6.8590649016	-0.623810149055	0.805359076807	-0.509046160326	-0.255407773325	0.496979318408	-1.0771603394	-0.323673642096	1.13123229869	0.188998586824	0.449494828445	0.0706634298632	-0.0112456100702	0.535527261496	0.0762899419611	0.514844681646	161.79822882	-31.3495677441	123.035760476
21	4.80188330837	0.236185702398	0.0279292268154	9.35208724565	-0.70557076078	8.49062771577	0.0343106169838	-0.157058227977	0.530893709395	-0.0638495441129	-0.161989536095	1.02913571876	-0.0718349038287	-0.823878264786	0.238668707458	0.303638363898	-0.0553930159255	0.0394392759856	0.326784925919	-0.0824672446571	0.494590660147	119.415734857	-49.1386174561	85.6343480146
22	2.2878193003	-1.70031264911	-1.8957299306	4.53525458506	0.560749044737	1.47471606693	0.126322338553	0.274027786485	0.0856283000235	-0.095585518666	-0.0905066086102	0.0468081730887	-0.18792596559	-0.0867705505941	-0.0271543089963	0.366673326778	-0.0678280084861	-0.0215035388672	0.328399537474	-0.0472351683608	0.259758978512	131.546190097	-47.3436264745	82.7822491783
23	3.83216447303	-4.44823917306	-5.71754945002	8.49305525082	5.88101594382	8.85417644071	0.109957425356	-0.886345453887	-0.123043272676	1.5817609929	0.227053451651	-0.783217966835	0.241886955309	0.47739288421	-0.397838068394	0.661323141978	-0.105453325121	-0.134313235461	0.452264982641	0.0147265380565	0.448837024167	134.407640195	-56.1271021539	92.1106205954
24	0.905482071822	-0.0148567636817	-0.66567444151	6.20001792306	1.89893814435	1.34512190135	0.119244459356	-0.194404799245	-0.0418518053213	0.678921747818	-0.0622428993798	-0.183852623807	0.260046392068	-0.0157710376526	0.0363821050713	0.422338543462	-0.0379986330086	-0.0879956509745	0.331845330127	-0.0474979767781	0.335180794513	127.778419479	-57.6288341599	85.3493666473
25	5.55420343761	-0.723598029402	-2.28727766833	7.91069555994	-3.20697576649	4.97214676648	0.258364500308	-0.141242033563	-0.387458915128	0.0544426304288	-0.115505807176	1.12544008138	0.53051880046	-0.0302260770726	-0.0534381431067	0.510468445799	-0.135359352044	-0.104590452894	0.358397262532	-0.0620327378284	0.413370735507	122.307297214	-65.6086486413	81.8179609085
26	4.65363513231	0.54564508175	0.139852216555	4.32766869779	-4.34633983652	4.62929473035	0.142535532743	0.137776791889	-1.2448550253	0.421421755237	-0.469391224305	-0.477569004652	0.989572331094	0.483928267525	0.535167495816	0.580014868237	-0.0314301523387	-0.0413906399672	0.402900260987	-0.108212147002	0.574677874328	135.858331663	-70.0511163315	82.5118999904
27	7.92285468546	-4.26390372659	-0.767380772259	3.69824173709	1.10574219629	0.42436208421	-0.617387083255	-0.801520598188	-0.0182397257377	0.118992594125	0.211931056478	-0.468984319511	0.299734949527	0.171167562067	0.444843216574	0.299163728266	0.0861021498765	-0.0512413305	0.513198572457	-0.101787359431	0.575441745095	172.011055071	-18.3280589251	103.614556771
28	6.19656846878	-2.62492919394	0.242696964005	5.55749037136	1.65025541063	6.09958896714	-0.341816759425	-0.42804123701	-0.397662104975	0.53667971056	0.378667535294	-0.183664509154	0.535971841657	0.200320088739	-0.0958246525782	0.331730009469	-0.0582634459562	0.00199803138818	0.439913057165	-0.048576053225	0.578485193988	168.085744183	-10.9875412541	110.701328835
29	5.50951090688	-0.891244940886	3.59361552921	2.51012976815	1.70871924715	7.41813505309	0.112179161576	-0.320913726299	0.209653946418	0.201005345091	0.0870691053161	-0.341045377551	0.0820823444316	-0.0766986925686	-0.388950476636	0.287956986022	-0.0235433894928	-0.00866265016302	0.373334156392	-0.0571035339563	0.60569077396	162.730264191	-5.53837168694	103.67076067
30	6.84085083465	-3.95701033219	4.48155458989	3.70875892373	-1.62418619075	3.34152782724	0.0192439425422	0.471787021575	1.6336608394	-0.278768769051	-0.0832094024709	-0.629215071491	-0.0689377838299	0.582765314817	0.0435898921365	0.363043794377	-0.0370331875629	0.0642665650148	0.46333661422	-0.00739193398802	0.605744175216	171.436241336	-6.02246310854	94.4680670934
31	2.79359789906	0.663812911579	1.10530738092	5.51981269104	3.45380113513	5.57332256033	-0.0229963863762	0.223287479563	0.101022076692	-0.0232407995277	0.0468245456708	-0.0605418669648	0.140436480934	0.108699206159	-0.0400237674669	0.252619735632	-0.0184727215485	0.0279511889941	0.355426319318	0.0257689065794	0.427252242548	167.334161236	-18.1595631455	96.0626815767
32	7.33338996428	4.61187077943	-5.3438329123	7.55697088039	-3.80894306573	8.79315646964	-0.446385918357	0.70969140493	0.0326908750578	-0.98809983033	0.1682314076	-0.00502585977166	0.366261729613	-0.126168876262	0.178694034119	0.322909033905	-0.0229528841958	0.0022758029747	0.425658228457	0.0141184666654	0.437035993963	162.05677231	-14.3100167065	84.0721097556
33	6.91571011784	1.49754574159	-1.99214305295	7.98105547636	-1.3212151094	2.74874463098	0.0162070942532	0.00981273460349	0.833458587512	-0.247236511757	0.562420106571	0.573894763144	-0.771185925298	-0.15121032381	-0.614501217711	0.486882759494	0.000294078754971	0.027487093214	0.475612439694	0.0667339451254	0.34211197247	144.940239218	-29.756439659	68.5627920083
34	2.69445895696	-2.03796812671	-2.40251514416	3.50052034481	1.33075600577	2.26350208969	0.387797750998	-0.521039572981	0.0509003776701	-0.140100500812	0.42395906459	0.502937756542	-1.53427286493	-0.248505422657	-0.636604968675	0.718447823935	0.0313276352634	-0.0350421505116	0.615172179898	-0.0384587493343	0.334924713285	139.430282667	-32.5757476138	60.1949221316
35	6.87792853874	2.07699465029	-3.87964890053	2.29446124901	-2.41666673229	6.12497776499	0.527455606595	-0.0565295290044	0.201996813428	-0.055977533102	-0.0226552904808	0.255297890437	-0.352835042026	-0.215751939025	-0.422494245028	0.355170115393	0.038832895143	-0.006750065997	0.224433996151	-0.0230495308778	0.295189360191	140.715823369	-38.4023353521	71.5180394208
36	5.43782156119	0.0476422049364	4.10042956099	3.01257949994	2.4390705065	7.92144207493	0.0407256520755	-0.210019766318	0.3043611349	0.206451549157	-0.190464716077	0.0362200889931	0.494372872966	-0.597878926427	0.0850409836643	0.377892649354	-0.0573216362239	0.0776462423828	0.218737656445	-0.00783905437523	0.275011151343	142.34949801	-40.6611246737	77.2528133209
37	0.774816313236	-0.328057659234	1.14542147303	4.78476832974	0.959993350873	2.09152579406	0.173484786076	0.337614922183	-0.250848568432	-0.353342599138	-0.125751552742	-0.519460767825	0.699950141986	0.801603122046	0.0844064655168	0.408060630016	0.0544257453999	0.0125166393987	0.47872070944	-0.0102735864913	0.479092251385	154.406513917	-42.7506291	73.987637954
38	7.05695098308	-1.37077281531	-3.03995748794	2.25214262863	-1.09516033212	6.03436994046	-0.407633618818	0.223748912962	0.0940841234467	0.0013817375453	-0.1367629737	-0.0773930595905	0.40484146422	0.120005994349	0.647819893333	0.413620785316	-0.0214042931228	-0.0129814293715	0.223258521483	0.0280448082729	0.282644753926	145.848363639	-34.748899963	71.0211469461
39	4.85425402526	4.00737421154	1.74134455175	4.38095643244	0.631582915089	5.80759468997	0.0210302458646	0.502663228791	0.367472793244	-0.442081900713	0.145941163383	-0.177289621581	-0.395805592064	0.585531043441	-0.186785093005	0.391301154543	0.00630886311674	0.0559596971458	0.316855335238	0.0155704109671	0.3412661862	155.917943299	-28.6422598642	76.9353104169
40	7.55428227464	-2.31038688577	-4.61498577742	7.42795564307	1.57341137794	3.05023866007	-0.298855829643	-0.235511057198	0.00682164215669	0.45088308087	0.582317354525	-1.32991347859	-0.0565888474233	0.977494927996	-0.233934352918	0.386408774682	0.0416661362017	-0.0202794781306	0.451582143288	-0.0713344902497	0.388052884867	161.153149374	-34.8186735123	86.1734383366
41	1.47033598401	2.41597924824	-2.26645535133	8.33426404032	-2.91642485412	3.61799108224	-0.114655536464	-0.213282247703	-0.0149083811645	0.774422125584	-0.0361894813128	0.539728246756	0.0130612199202	-0.592648448184	0.0911107028939	0.499943107257	-0.0323364412749	0.246668130509	0.61132738865	-0.146921813708	0.69634429616	144.116354289	11.8154883594	119.381948592
42	9.20072744127	-4.51409414137	-0.383555307374	4.48923603037	2.57637899602	2.72813781388	0.152117894128	-0.259645728918	0.342031088089	1.87083056813	-0.663472384649	-0.157353011855	0.760816336065	-0.0371669797118	0.274555376911	0.550706063625	-0.133591459364	0.0460409236469	0.531051231298	-0.0855677722071	0.404715641203	150.538538594	4.88007199137	119.869831413
43	8.18571398506	-1.49911508254	1.6876912152	6.55378498165	1.06497467299	4.4898193614	0.0722582934934	-0.730173873291	-0.294158550778	0.685311398722	-0.128614780413	0.733353979843	0.302346178625	-0.690433903574	0.0491304274493	0.377711414594	-0.087409508327	0.016795426669	0.426546506767	-0.112171088402	0.423639999913	148.506307787	1.29715264641	114.676061709
44	4.40547264642	3.91375880411	-4.16617028937	3.8468520088	-2.52868920973	7.55966540229	0.171224703608	0.0307777580931	0.307804809907	0.41253487914	-0.125757213711	0.2319831671	0.355485118835	0.110390457597	-0.277982719433	0.269241488532	-0.0547662459939	-0.00992957010699	0.43113804174	-0.148671369171	0.460229048077	148.122734374	-2.90507879786	108.759270045
45	3.62741137394	2.95281762658	1.96551104297	9.27569990606	-4.68766526315	7.3471812619	-0.47573064774	-0.218350083746	-0.167206154911	-0.688846284494	-0.406769254594	-0.625598220037	0.25781318219	0.0190023004682	0.736769141956	0.379354147094	-0.132306101221	0.0776624375905	0.6144133183	-0.210436677763	0.437723752805	164.579539698	11.969462859	108.654607929
46	5.61630640937	6.09956366792	-4.28686647163	9.12732109146	-2.61061946814	6.07792375251	-0.341456817096	1.85449730039	0.794755868299	-0.862234222257	0.743414779681	1.09912191538	-0.480685597473	-0.374997556559	-0.359419232272	0.505318169771	-0.0679820153639	-0.0582373131206	0.569100604236	-0.059084155876	0.40840343994	147.9759307	12.5709882354	103.561127567
47	3.42005675921	2.38907480491	-0.73331951269	7.49391264267	-1.2228595269	2.24618392364	-0.13430212765	0.267805948127	-0.045123109783	-0.14634727758	0.139347118677	0.275853104226	-0.276689400637	0.0483635271393	-0.0352192038774	0.295583350421	-0.085528687526	0.0170283436749	0.434514770561	-0.128081821686	0.315410886714	151.069820935	13.8941374126	112.593673032
48	6.94023194841	-1.63488476984	-1.19731058468	8.30827190241	0.138607840287	1.61747396409	0.154103266614	-0.290403186634	0.767989001575	0.543618337469	-0.301532033496	0.30298934836	-0.185711552049	-0.154301667422	0.0980644606768	0.404412025301	-0.0839756034818	0.0361234865833	0.532824423375	-0.206524955932	0.375291818387	152.748915172	21.7712407162	119.070238643
49	8.5434129907	-6.47146110899	7.13481135776	5.50012592509	-5.55609197695	6.03247233661	-0.261889760053	1.06879879252	0.917682695805	-0.621996691203	-0.382163557144	-0.380974701689	-0.846358836793	1.05191230494	0.567871684393	0.61935420225	-0.175938831465	0.0695697600239	0.560574255483	-0.0403169795563	0.412545186761	158.156668401	25.5914984633	106.385357681

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 319 through 328 )	A	A	319 - 328	1 - 10
2	2	chain 'A' and (resid 329 through 339 )	A	A	329 - 339	11 - 21
3	3	chain 'A' and (resid 340 through 345 )	A	A	340 - 345	22 - 27
4	4	chain 'A' and (resid 346 through 362 )	A	A	346 - 362	28 - 44
5	5	chain 'A' and (resid 363 through 372 )	A	A	363 - 372	45 - 54
6	6	chain 'A' and (resid 373 through 383 )	A	A	373 - 383	55 - 65
7	7	chain 'A' and (resid 384 through 400 )	A	A	384 - 400	66 - 82
8	8	chain 'A' and (resid 401 through 425 )	A	A	401 - 425	83 - 107
9	9	chain 'A' and (resid 426 through 448 )	A	A	426 - 448	108 - 130
10	10	chain 'A' and (resid 449 through 467 )	A	A	449 - 467	131 - 149
11	11	chain 'B' and (resid 320 through 326 )	B	D	320 - 326	1 - 7
12	12	chain 'B' and (resid 327 through 339 )	B	D	327 - 339	8 - 20
13	13	chain 'B' and (resid 340 through 345 )	B	D	340 - 345	21 - 26
14	14	chain 'B' and (resid 346 through 362 )	B	D	346 - 362	27 - 43
15	15	chain 'B' and (resid 363 through 383 )	B	D	363 - 383	44 - 64
16	16	chain 'B' and (resid 384 through 399 )	B	D	384 - 399	65 - 80
17	17	chain 'B' and (resid 400 through 427 )	B	D	400 - 427	81 - 108
18	18	chain 'B' and (resid 428 through 441 )	B	D	428 - 441	109 - 122
19	19	chain 'B' and (resid 442 through 448 )	B	D	442 - 448	123 - 129
20	20	chain 'B' and (resid 449 through 465 )	B	D	449 - 465	130 - 146
21	21	chain 'C' and (resid 320 through 345 )	C	G	320 - 345	1 - 26
22	22	chain 'C' and (resid 346 through 383 )	C	G	346 - 383	27 - 64
23	23	chain 'C' and (resid 384 through 400 )	C	G	384 - 400	65 - 81
24	24	chain 'C' and (resid 401 through 427 )	C	G	401 - 427	82 - 108
25	25	chain 'C' and (resid 428 through 448 )	C	G	428 - 448	109 - 129
26	26	chain 'C' and (resid 449 through 466 )	C	G	449 - 466	130 - 147
27	27	chain 'D' and (resid 321 through 333 )	D	J	321 - 333	1 - 13
28	28	chain 'D' and (resid 334 through 362 )	D	J	334 - 362	14 - 42
29	29	chain 'D' and (resid 363 through 383 )	D	J	363 - 383	43 - 63
30	30	chain 'D' and (resid 384 through 399 )	D	J	384 - 399	64 - 79
31	31	chain 'D' and (resid 400 through 448 )	D	J	400 - 448	80 - 128
32	32	chain 'D' and (resid 449 through 465 )	D	J	449 - 465	129 - 145
33	33	chain 'E' and (resid 320 through 339 )	E	M	320 - 339	1 - 20
34	34	chain 'E' and (resid 340 through 345 )	E	M	340 - 345	21 - 26
35	35	chain 'E' and (resid 346 through 362 )	E	M	346 - 362	27 - 43
36	36	chain 'E' and (resid 363 through 383 )	E	M	363 - 383	44 - 64
37	37	chain 'E' and (resid 384 through 399 )	E	M	384 - 399	65 - 80
38	38	chain 'E' and (resid 400 through 412 )	E	M	400 - 412	81 - 93
39	39	chain 'E' and (resid 413 through 448 )	E	M	413 - 448	94 - 129
40	40	chain 'E' and (resid 449 through 466 )	E	M	449 - 466	130 - 147
41	41	chain 'F' and (resid 320 through 328 )	F	O	320 - 328	1 - 9
42	42	chain 'F' and (resid 329 through 339 )	F	O	329 - 339	10 - 20
43	43	chain 'F' and (resid 340 through 362 )	F	O	340 - 362	21 - 43
44	44	chain 'F' and (resid 363 through 372 )	F	O	363 - 372	44 - 53
45	45	chain 'F' and (resid 373 through 383 )	F	O	373 - 383	54 - 64
46	46	chain 'F' and (resid 384 through 400 )	F	O	384 - 400	65 - 81
47	47	chain 'F' and (resid 401 through 427 )	F	O	401 - 427	82 - 108
48	48	chain 'F' and (resid 428 through 448 )	F	O	428 - 448	109 - 129
49	49	chain 'F' and (resid 449 through 467 )	F	O	449 - 467	130 - 148

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