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- PDB-6zee: Structure of PP1(7-300) bound to Phactr1 (507-580) at pH8.4 -

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Open data

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Basic information

Entry

Database: PDB / ID: 6zee

Title

Structure of PP1(7-300) bound to Phactr1 (507-580) at pH8.4

Components

Phosphatase and actin regulator
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit

Keywords

HYDROLASE / PP1 / Phosphatase / Phactr / RPEL

Function / homology

Function and homology information

regulation of glycogen catabolic process / PTW/PP1 phosphatase complex / glycogen granule / dendrite arborization / regulation of glycogen biosynthetic process / regulation of neuron migration / protein phosphatase 1 binding / cadherin binding involved in cell-cell adhesion / positive regulation of extrinsic apoptotic signaling pathway in absence of ligand / actomyosin structure organization ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Mouilleron, S. / Treisman, R. / Fedoryshchak, R. / Lee, R. / Butler, A.M. / Prechova, M.

Citation

Journal: Elife / Year: 2020
Title: Molecular basis for substrate specificity of the Phactr1/PP1 phosphatase holoenzyme.
Authors: Fedoryshchak, R.O. / Prechova, M. / Butler, A. / Lee, R. / O'Reilly, N. / Flynn, H.R. / Snijders, A.P. / Eder, N. / Ultanir, S. / Mouilleron, S. / Treisman, R.

History

Deposition	Jun 16, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 30, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 7, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.pdbx_database_id_DOI ..._citation.journal_volume / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Jan 24, 2024	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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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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	6zee.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb6zee.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	6zee.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6zee_validation.pdf.gz	829.5 KB	Display	wwPDB validaton report
Full document	6zee_full_validation.pdf.gz	844.2 KB	Display
Data in XML	6zee_validation.xml.gz	82.3 KB	Display
Data in CIF	6zee_validation.cif.gz	114.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ze/6zee ftp://data.pdbj.org/pub/pdb/validation_reports/ze/6zee	HTTPS FTP

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Related structure data

Related structure data	6zefC 6zegC 6zehC 6zeiC 6zejC 4movS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5gv5-d 5ohy-d 5kja-d 5kjb-d 5kjd-d 4rhj-d 4z6y-d 6psm-d 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	#225 - Sep 2018 Phytase similarity (3) #60 - Dec 2004 Ubiquitin similarity (1) #44 - Aug 2003 Calmodulin similarity (1) #152 - Aug 2012 cAMP-dependent Protein Kinase similarity (1) #196 - Apr 2016 Lead Poisoning similarity (1) #28 - Apr 2002 Anthrax Toxin similarity (1) #205 - Jan 2017 Nuclear Pore Complex similarity (1) #234 - Jun 2019 MDM2 and Cancer similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#225 - Sep 2018
Phytase
similarity (3)
#60 - Dec 2004
Ubiquitin
similarity (1)
#44 - Aug 2003
Calmodulin
similarity (1)
#152 - Aug 2012
cAMP-dependent Protein Kinase
similarity (1)
#196 - Apr 2016
Lead Poisoning
similarity (1)
#28 - Apr 2002
Anthrax Toxin
similarity (1)
#205 - Jan 2017
Nuclear Pore Complex
similarity (1)
#234 - Jun 2019
MDM2 and Cancer
similarity (1)

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Assembly

Deposited unit

P: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit

Q: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit

B: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit

A: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit

I: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit

K: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit

W: Phosphatase and actin regulator

X: Phosphatase and actin regulator

D: Phosphatase and actin regulator

C: Phosphatase and actin regulator

U: Phosphatase and actin regulator

V: Phosphatase and actin regulator

hetero molecules

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

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	137.695, 137.695, 238.793
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	170
Space group name H-M	P6₅
Space group name Hall	P6₅
Symmetry operation	#1: x,y,z #2: x-y,x,z+5/6 #3: y,-x+y,z+1/6 #4: -y,x-y,z+2/3 #5: -x+y,-x,z+1/3 #6: -x,-y,z+1/2

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Components

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Protein , 2 types, 12 molecules PQBAIKWXDCUV

#1: Protein	Serine/threonine-protein phosphatase PP1-alpha catalytic subunit / PP-1A Mass: 34162.148 Da / Num. of mol.: 6 / Mutation: N-terminal Vector derived sequence GHMGS Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: PPP1CA, PPP1A / Production host: Escherichia coli (E. coli) References: UniProt: P62136, protein-serine/threonine phosphatase
#2: Protein	Phosphatase and actin regulator Mass: 9212.388 Da / Num. of mol.: 6 / Mutation: N-terminal Vector derived sequence GPLGS Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: PHACTR1, hCG_1818446 / Production host: Escherichia coli (E. coli) / References: UniProt: Q4VY12, UniProt: Q9C0D0*PLUS

#1: Protein

Serine/threonine-protein phosphatase PP1-alpha catalytic subunit / PP-1A

Mass: 34162.148 Da / Num. of mol.: 6 / Mutation: N-terminal Vector derived sequence GHMGS
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: PPP1CA, PPP1A / Production host:

Escherichia coli (E. coli)
References: UniProt: P62136, protein-serine/threonine phosphatase

#2: Protein

Phosphatase and actin regulator

Mass: 9212.388 Da / Num. of mol.: 6 / Mutation: N-terminal Vector derived sequence GPLGS
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: PHACTR1, hCG_1818446 / Production host:

Escherichia coli (E. coli) / References: UniProt: Q4VY12, UniProt: Q9C0D0*PLUS

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Non-polymers , 6 types, 827 molecules

#3: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mn
#4: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 54 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: SO₄
#7: Chemical	ChemComp-16P / 3,6,9,12,15,18-HEXAOXAICOSANE Mass: 294.384 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C₁₄H₃₀O₆ / Feature type: SUBJECT OF INVESTIGATION
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 740 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 2.6 Å³/Da / Density % sol: 52.77 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.4 / Details: 7.5% PEG 3350, 0.2M MgSO4

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.97 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Oct 23, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97 Å / Relative weight: 1
Reflection	Resolution: 1.9→238.79 Å / Num. obs: 2420639 / % possible obs: 100 % / Redundancy: 12.1 % / B_iso Wilson estimate: 31.18 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.144 / R_pim(I) all: 0.045 / R_rim(I) all: 0.156 / Net I/σ(I): 7.8
Reflection shell	Resolution: 1.9→1.93 Å / Redundancy: 10 % / R_merge(I) obs: 2.14 / Mean I/σ(I) obs: 1.1 / Num. unique obs: 200842 / CC_1/2: 0.704 / R_pim(I) all: 0.75 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	1.18_3845	refinement
PHENIX	1.18_3845	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4MOV

4mov

Resolution: 1.9→119.25 Å / SU ML: 0.2762 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 31.5392
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2683	10131	5.07 %
R_work	0.2357	189711	-
obs	0.2373	199842	99.55 %

Solvent computation

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

Displacement parameters

B_iso mean: 44.88 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→119.25 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17355	0	345	740	18440

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0027	18076
X-RAY DIFFRACTION	f_angle_d	0.6096	24351
X-RAY DIFFRACTION	f_chiral_restr	0.0408	2614
X-RAY DIFFRACTION	f_plane_restr	0.0026	3154
X-RAY DIFFRACTION	f_dihedral_angle_d	21.5365	6690

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 (%)
1.9-1.92	0.3776	347	0.3547	6288	X-RAY DIFFRACTION	99.51
1.92-1.94	0.3907	345	0.336	6334	X-RAY DIFFRACTION	99.81
1.94-1.97	0.3614	373	0.3308	6338	X-RAY DIFFRACTION	99.72
1.97-1.99	0.3211	315	0.3101	6302	X-RAY DIFFRACTION	99.53
1.99-2.02	0.3306	320	0.3056	6309	X-RAY DIFFRACTION	99.58
2.02-2.05	0.3225	277	0.3045	6388	X-RAY DIFFRACTION	99.84
2.05-2.08	0.3411	367	0.3079	6299	X-RAY DIFFRACTION	99.64
2.08-2.11	0.3329	379	0.2903	6301	X-RAY DIFFRACTION	99.81
2.11-2.14	0.3304	330	0.287	6322	X-RAY DIFFRACTION	99.91
2.14-2.17	0.3184	340	0.2782	6321	X-RAY DIFFRACTION	99.75
2.17-2.21	0.2814	382	0.2639	6300	X-RAY DIFFRACTION	99.91
2.21-2.25	0.2954	343	0.2753	6330	X-RAY DIFFRACTION	99.81
2.25-2.3	0.3063	336	0.276	6372	X-RAY DIFFRACTION	99.73
2.3-2.34	0.3095	310	0.273	6314	X-RAY DIFFRACTION	99.55
2.34-2.39	0.336	331	0.2684	6320	X-RAY DIFFRACTION	99.94
2.39-2.45	0.314	362	0.2636	6325	X-RAY DIFFRACTION	99.75
2.45-2.51	0.3181	291	0.252	6382	X-RAY DIFFRACTION	99.76
2.51-2.58	0.2802	387	0.2551	6278	X-RAY DIFFRACTION	99.82
2.58-2.65	0.2681	305	0.2503	6390	X-RAY DIFFRACTION	99.7
2.65-2.74	0.3054	377	0.2455	6297	X-RAY DIFFRACTION	99.87
2.74-2.84	0.3013	342	0.2478	6312	X-RAY DIFFRACTION	99.85
2.84-2.95	0.2867	328	0.2474	6324	X-RAY DIFFRACTION	99.7
2.95-3.09	0.2855	340	0.242	6337	X-RAY DIFFRACTION	99.7
3.09-3.25	0.2706	321	0.2363	6394	X-RAY DIFFRACTION	99.85
3.25-3.45	0.2647	328	0.2205	6339	X-RAY DIFFRACTION	99.57
3.45-3.72	0.2225	342	0.208	6362	X-RAY DIFFRACTION	99.81
3.72-4.09	0.2053	332	0.1883	6307	X-RAY DIFFRACTION	99.64
4.09-4.69	0.1805	317	0.1704	6412	X-RAY DIFFRACTION	99.64
4.69-5.9	0.2477	322	0.2071	6353	X-RAY DIFFRACTION	99.63
5.9-119.25	0.2797	342	0.2451	6061	X-RAY DIFFRACTION	94.44

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	0.0718573631689	0.0846749535239	-0.0605074391738	0.13109011114	-0.0999273469527	0.0745532618998	-0.116518685355	0.0353174088649	0.110415000115	-0.227299895351	0.301546690716	-0.296148503148	0.365275506511	0.0380017842785	0.0022238219732	0.340931349049	-0.051684476149	0.0223972240921	0.587903133826	-0.177279572019	0.407923635182	46.4509161127	-60.8384160786	21.4376812659
2	0.0450848586111	0.0277094791399	0.0978110178366	0.01923059129	0.0198218200581	0.562372584532	0.0729945724899	-0.0203259558509	-0.22754306827	-0.0107440773547	-0.112376988505	-0.300288672466	0.440956599261	-0.0351150166633	0.0095314475665	0.371497363708	0.101212763844	-0.026391901965	0.495617150601	-0.132184967328	0.495293520623	58.970870076	-58.9506210269	32.6483220762
3	0.580511781542	0.0563226169591	-0.112813705087	0.466883794043	-0.219575467101	1.13806231322	-0.279815620757	-0.253397289202	0.139020199079	0.167228302713	0.230609040873	-0.237645800309	0.0927984996289	-0.284463072838	-0.0160414758513	0.285794615296	0.111013940373	-0.0867200542891	0.527214172056	-0.185760223995	0.444033508038	50.4139522774	-48.1825869152	33.8565260558
4	0.0237509667144	0.0350775463288	-0.0196754133259	0.0703449719848	-0.02945662769	0.0115224865068	-0.247473474051	-0.344414839214	0.323536140553	0.120590373461	0.0320182023603	-0.13065668301	-0.330834365552	-0.406755464524	-0.287587636284	0.400663018238	0.43363144426	-0.259178076635	0.762257512279	-0.328205141004	0.603406665376	49.3982571249	-35.1781329822	47.6119353916
5	0.156749300637	0.103247139094	-0.0414042323242	0.0784427305079	-0.0155436435325	0.0390695529691	-0.0326774330638	-0.114304716035	0.477012732635	0.0572990262465	0.0162852518003	-0.173303185108	-0.138942098884	-0.187524190596	0.0142938959163	0.351228583636	0.245582051821	-0.129533840352	0.715990106153	-0.291361799788	0.590300208309	42.6724631991	-32.681105348	34.5128328355
6	0.183852846105	-0.0133140998234	-0.196258408273	0.379926722506	-0.0296541462557	0.217459803064	-0.175113321623	-0.196242962335	0.390470949773	0.0414584641726	0.197908947581	-0.292379698033	-0.16121002252	-0.403078057561	-0.0162328485553	0.311647337058	0.124054245987	-0.0797222457124	0.715354855664	-0.220974527904	0.554673852429	40.4980900811	-36.612943731	26.50837012
7	0.0893715925303	-0.0438385765077	-0.0350190980181	0.0623621183367	0.0961377646437	0.16934631162	0.0449561062	-0.0767552353686	0.0728303070329	0.0771538790151	0.0179525847785	-0.0301188931139	0.0978758210163	0.141470868769	-0.049731669614	1.29501867481	0.0192348644456	0.546185770874	0.411841628828	-0.0558529078891	0.603569830336	75.6300965736	-69.4770251218	-18.5967366542
8	0.485039312685	0.0287524712367	0.133408812243	0.619579860585	-0.686116037319	0.821400276881	-0.111472160165	-0.0386974212151	0.0393097920161	-0.516620378515	-0.0562534661063	-0.460900726142	0.316489276165	0.138878563291	-0.337441273869	0.955347964139	-0.11709795174	0.365800990576	0.350824802555	-0.0999038754808	0.54811261197	70.5687413245	-56.2711999336	-8.21214836559
9	0.00550988700917	-0.00430851511372	-0.023417750353	0.00847307737808	0.0284747767801	0.159476758388	-0.0104519959353	0.0361936664763	0.0374120013001	-0.447244836293	-0.00504452315197	-0.0960935172098	0.242707405558	0.0239607382644	0.413351504207	1.37010111187	-0.118449682347	0.520411123493	0.21482942375	-0.207839267735	0.507735795421	66.3081435312	-62.3676079392	-11.8620741097
10	0.175521773822	0.173825697915	0.198246034559	0.169210274401	0.197084267126	0.239246285424	-0.0708732315185	0.11283734425	-0.0963122236786	-0.370064225199	-0.0588219864432	-0.344457242767	0.46899252937	0.267139443301	-0.0746266256866	0.896783467864	-0.0158320774753	0.371564476874	0.430901739987	-0.0753914323151	0.580151044492	71.42218948	-63.2876387431	-0.818761149099
11	0.0202786050011	-0.0137456656257	0.0127466721678	0.0175038181709	-0.0264443895358	0.0401578882696	0.0231255787104	0.0560479504942	0.269320354335	-0.150380463467	-0.0208553906365	-0.134324900245	0.0523779375106	0.0845486960751	-2.35368938579E-5	0.672089218859	-0.172521340231	0.238337152422	0.434201183964	-0.173399974905	0.574866301455	58.7775638255	-48.178825165	5.77200208849
12	0.0718903884315	-0.0782063061931	0.0365945442823	0.115166977483	-0.0970815359081	0.121486028403	-0.130874651199	-0.0750707640266	0.334636853286	-0.331585900165	0.0359052353689	-0.180795554545	0.0641489866	-0.0753637934963	-0.000309397020153	0.598707632435	-0.166470190279	0.21501005065	0.436402857361	-0.155511635702	0.538548420007	60.1263542597	-55.5472350863	8.0566817347
13	0.771651959346	-0.159439706494	0.0461943846095	0.45064124227	0.189143637696	0.100507908121	0.0352033958451	0.0502984249134	0.260671322138	-0.880305806733	0.182758814283	-0.106736314342	0.320644694214	-0.354939230633	0.0443214986868	0.729855005246	-0.260554809343	0.179305191465	0.398800012773	-0.0972220970378	0.412590781769	49.5190234329	-57.1194902963	0.679763317337
14	0.571531857162	0.177717245068	-0.399010723196	0.0550693183092	-0.124585007416	0.280906693287	0.21057844441	8.16822056614E-6	0.146828940738	-0.180312982983	0.0170408389385	0.0315307435866	-0.0273760851163	-0.178987295164	0.0356239668007	1.32703440109	-0.254191444938	0.180991774183	0.425621886748	-0.0277444253845	0.368460833287	51.5257348102	-63.4831993711	-12.7836461078
15	0.36326048734	0.165608516963	-0.0511982438735	0.0794570269694	-0.0161645087571	0.0176674499433	0.0197473030721	0.0101158988564	-0.253543192446	0.139808020327	-0.112486973768	-0.0201572577544	0.0922786382097	-0.102535628065	-0.295986452909	0.428875851278	-0.296250860604	0.111323181074	0.461572288184	-0.155101678639	0.407141348055	46.0048506328	-138.35328936	20.3081209945
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53	0.0156653240094	0.0210530129459	-0.0337614764517	0.0281655287333	-0.0449676897445	0.0714886010826	0.0449034993491	-0.0224092086226	0.0250855790307	0.0287317027123	0.077178590952	0.000268174393039	0.0020232685578	-0.0221987939547	-0.000696704265712	0.698022853087	-0.270049077458	-0.158584438775	0.381309155047	0.0748113007425	0.544153442993	3.7384013092	-46.9159865362	13.7697295665
54	0.0964995045103	0.115387305885	-0.0575189328317	0.212350814825	-0.130182181729	0.0845035607302	-0.0604644366919	0.000939986742648	-0.149457827592	-0.320121142748	-0.0665244984029	-0.312201470102	0.0345693601612	0.0645397190312	-0.0218046114581	0.868784490903	-0.314858786222	0.0424505401443	0.721634057516	-0.0231623058598	0.479777188234	26.125796751	-50.4321549203	5.5624002214
55	0.151518646555	0.169296472317	0.0122087553701	0.880029213733	0.0175074539806	0.355998006323	0.168486763029	0.0900046335037	-0.0885443516753	-0.148629280938	0.105321936888	-0.231074542204	-0.503988109562	0.326620996794	0.0332911770181	1.01531422714	-0.044171947271	0.0550189840643	0.630621110827	0.0588584731167	0.454979330282	26.6761449641	-69.933000662	-17.2588991889
56	0.046655314688	-0.0381485541804	0.0143776221449	0.0454477363576	0.0111379857597	0.0413749260053	0.0648041704801	0.102251861142	-0.16886552307	-0.2106518736	0.0613050913628	-0.138753913839	-0.103980320019	0.242596816167	0.000936954223717	0.985347854116	0.00119317095897	-0.0386269169906	0.470846515775	0.0239774408861	0.448257220246	15.4315131642	-74.0900694391	-20.2452418818
57	0.00489390333073	0.00690414525118	0.00637614053965	0.0294566878487	0.0180672321702	0.0141386574556	-0.00622371142385	-0.0341161793044	0.0457380569422	-0.00824726173802	-0.0158180025661	-0.0266594338191	0.0220599132841	0.0007099506397	0.000158046621079	0.591139600595	-0.0161868865781	-0.11569829696	0.561423982059	0.0499780721683	0.62039673708	53.7149665738	-97.2606859536	28.904691945
58	0.0120888813133	-0.0120271907902	-0.00116626874162	0.0140002664079	-0.0017684394282	0.00401146409538	0.0868483269658	0.170418093687	-0.0382077068264	-0.104327926221	-0.0373651248806	0.104429947571	0.0276182875353	-0.0785779375715	-3.41492531069E-5	0.512857910057	0.013962151672	-0.0537327684152	0.548571784187	0.0151971143502	0.35188660399	43.0401285608	-102.577976426	21.4585303996
59	0.49066113911	0.125168280665	-0.333573811685	0.0318367827846	-0.0851204887302	0.225760564819	-0.18612640378	0.21286089802	-0.0308509175311	-0.127646784702	-0.185048071857	0.0708304615072	0.133922878821	-0.175830249745	-0.0305817022202	0.411678888126	-0.0797747651955	-0.108227611124	0.689186773106	-0.0286359084817	0.408926728556	31.8377435197	-121.416201669	21.7462988143
60	0.0149463510532	-0.00301425825464	-0.0111888303882	0.0119031978557	-0.00832349357741	0.0165718368731	-0.109158077339	-0.109852356113	-0.10442781285	-0.052824198686	-0.0325738346999	0.121926831903	0.0150438191133	-0.0279696369125	-2.82833931558E-5	0.325500762331	-0.159848259549	0.0217816242897	0.723570738806	-0.0248632056412	0.427420315583	32.178647633	-133.725992321	42.254265666
61	0.0336052019821	0.0418138499459	0.0529649223416	0.060317386114	0.0527193422006	0.0930547071433	0.050009253936	-0.104474954906	-0.303621077246	0.024863452753	0.0513520598325	-0.153510307303	0.332250689801	-0.0771318542758	2.54428991829E-5	0.390199010442	0.00309295684411	0.0212480122063	0.432382634593	-0.0119266527294	0.387454595801	51.5928643541	-137.470483712	51.2263157572
62	0.0188629967864	0.00861065022481	-0.00160618975257	0.0117657200286	-0.00355818436424	0.0106950381769	0.0185099361663	-0.0690026885108	-0.232156592935	0.000900727562956	-0.054505767797	-0.295089709022	0.220641565076	0.0718853065002	0.000123547593713	0.332472861076	0.0394427849704	-0.000441670601397	0.42672583717	-0.0665199854715	0.401842909379	63.5939160468	-127.102145998	50.4707413496
63	0.00620608361195	0.000222475168502	0.00180981940368	0.0135074360339	0.000467139233573	0.011336374714	0.03057605953	-0.21196929125	-0.0899735711834	0.181990081871	-0.0139816504284	0.213540398419	0.119934312634	-0.22087812903	-0.000135177090018	0.329304789821	0.061093430581	0.0177238323296	0.43312580407	0.0334405501834	0.344339539396	50.3196239389	-131.578010365	55.943603975
64	0.00898995611279	0.00609459268847	-0.00421945196246	0.00405997881938	-0.00371071428146	0.00423577321568	-0.00988956032699	0.0301271760018	0.0275037953743	0.0601616657024	0.0227274001172	0.193164860403	0.00837365985263	-0.0670196324526	4.04396209342E-5	0.399658473904	0.0693773764413	0.0240824569829	0.71443025553	-0.125527189678	0.645399364826	58.1781880566	-95.4532373757	-0.0724400688261
65	0.00068010853575	0.000923414347214	-0.000666616790044	0.00652276000629	-0.0113700899591	0.0167202558152	-0.0931204414608	-0.140549737168	0.0986793083804	0.253032912354	-0.128418841703	0.0669817677216	-0.220031412902	-0.0214085623355	-4.93957369061E-5	0.688578465915	-0.0249791888711	-0.0511001655696	0.406817091182	-0.170679052369	0.388459701326	77.4509242434	-89.4390744286	12.3096331952
66	0.177868422349	-0.170813905996	0.0956689705329	0.164718725952	-0.0924863103829	0.0518083362899	-0.285259155466	-0.061736420155	-0.0372330689024	0.0755271939324	0.124933066195	-0.257779280881	-0.0526859113465	0.082322475827	-0.0128346603445	0.618009874887	-0.240675984577	-0.0116311059614	0.610699325124	0.0344665139154	0.427749399357	100.982366559	-94.2924666379	-4.55303137485
67	0.191293239453	-0.119383877329	0.00538374106271	0.134307384844	0.112272125558	0.211287371076	-0.00176242402753	0.204662022433	-0.285562860439	-0.256884928149	0.024845664793	-0.267081518198	-0.0840206188167	0.45904738254	0.00125356408149	0.319953267574	-0.0586124500977	-0.0203277934936	0.376221121753	0.0505840106304	0.404906869747	92.5074173896	-113.826796405	-20.6871776742
68	0.0301736532557	0.00844400936201	-0.0296171224858	0.0234814810269	-0.00268726654756	0.023573900902	-0.114539819304	-0.00390586762874	0.158295112098	0.102125128339	0.0883912325474	0.0327258262891	-0.365839793858	0.0452410281574	-5.88400865155E-5	0.808399435171	0.399190646857	-0.0188169466615	0.90895225667	0.0148581656837	0.510903214862	27.8147995327	-71.3253938705	49.326628774
69	0.0393279967003	-0.0474566826508	-0.024316005499	0.0560332509195	0.041734198853	0.0295557874119	-0.0811142660937	0.0161946449702	-0.130055906318	-0.0833682190789	0.196478378258	0.0269980750844	0.442733865955	0.179739821027	-7.3262511327E-5	0.589579542106	0.0569798100998	-0.0282543588195	0.705133510929	0.0910857337284	0.430346190959	27.2986855418	-96.8040911235	24.2143316604
70	0.0185710197635	-0.0173398927941	0.0287920979224	0.0768501994813	-0.0226859965073	0.0527237260741	-0.0154486688148	0.118356464751	-0.25534942009	-0.0626299673562	0.213467156692	0.206202180034	0.144384014527	0.0233288945649	-0.00011018194424	0.466943346106	0.00572804526285	0.0139969416195	0.615035201804	0.0820087148887	0.556930880069	10.5942484596	-91.0074912635	21.1898030179
71	0.00639920665202	0.00562510736798	-0.00443668992254	0.00529922147305	-0.00500598453335	0.00459309787506	-0.15237462451	-0.0219932791307	0.189875543821	0.00750020071011	-0.0570333366141	0.034374301406	-0.0035099574854	-0.00816196225877	-0.000108606662049	1.15403737364	0.0370217591222	0.184258195431	0.578457549387	-0.0394981524641	0.672255863066	41.8983617922	-41.8811525564	-5.06544279534
72	0.554686786096	0.169058738707	-0.0126363512685	0.310152421259	0.12668879839	0.0667869929641	0.0270015198711	0.0480444273777	0.0891472555923	-0.0601946528667	-0.0242397346702	0.0389238595585	-0.101628234348	0.0779682319244	0.00582556555797	1.46116796371	-0.353045125676	0.0999174522756	0.596651256506	-0.0543572688532	0.409996108586	46.0388428551	-62.1812132584	-19.0082560301
73	0.083754714363	-0.0274908391596	-0.0564971471222	0.0358263620278	-0.0161783949537	0.0921604197473	0.0534369290476	0.0159379517444	-0.0123022904728	-0.106527346637	-0.0081787197748	-0.166402515856	-0.00895401297441	-0.00996638683306	-0.000132372200669	1.32499833654	-0.271753857016	0.208038121751	0.434212841935	-0.0479495305981	0.468974744338	60.2745877678	-79.4748608611	-9.48795954901
74	0.00287684360875	-0.000738574322589	0.00459753918595	0.00323981796502	-0.002326867014	0.00706693911213	0.039791649153	0.028220951651	-0.0103554166455	-0.00722216481688	0.0152634295791	-0.0266885284387	0.0168181629624	-0.00472607214583	9.29167947953E-6	0.964268426551	-0.121155556126	0.208065142371	0.667195165351	-0.184716710846	0.847872023923	66.8557307861	-80.3104678848	8.0095331778
75	0.0135932984906	-0.00768495675556	0.0173456304882	0.0207847211132	-0.00188897643481	0.023037717649	-0.0496446092757	0.0224623895023	-0.0158611765063	0.138499778298	0.00930984855829	-0.261436509724	0.27538071082	0.0845456794132	-1.66387362297E-6	0.733626794421	0.0029114433539	0.234511841426	0.652733195345	-0.105299604627	0.660667737413	77.5049534872	-66.4620909501	12.8208714602
76	0.0331742035252	-0.016784697365	0.0165660039084	0.025701625092	0.0177282147847	0.0461241421998	-0.0686719849479	-0.0256938093252	0.145528034195	0.16930782561	-0.0504780902017	-0.0804929909227	0.101539969729	0.13528494738	-6.37267265399E-5	0.563821818548	-0.0314240102824	0.212251593279	0.546201934202	-0.115204729587	0.594171233479	73.2101188129	-57.8758885116	15.2643362999

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 'P' and (resid 6 through 31 )	P	A	6 - 31	1 - 26
2	2	chain 'P' and (resid 32 through 48 )	P	A	32 - 48	27 - 43
3	3	chain 'P' and (resid 49 through 187 )	P	A	49 - 187	44 - 182
4	4	chain 'P' and (resid 188 through 239 )	P	A	188 - 239	183 - 234
5	5	chain 'P' and (resid 240 through 271 )	P	A	240 - 271	235 - 266
6	6	chain 'P' and (resid 272 through 299 )	P	A	272 - 299	267 - 294
7	7	chain 'Q' and (resid 6 through 31 )	Q	D	6 - 31	1 - 26
8	8	chain 'Q' and (resid 32 through 68 )	Q	D	32 - 68	27 - 63
9	9	chain 'Q' and (resid 69 through 127 )	Q	D	69 - 127	64 - 124
10	10	chain 'Q' and (resid 128 through 171 )	Q	D	128 - 171	125 - 168
11	11	chain 'Q' and (resid 172 through 187 )	Q	D	172 - 187	169 - 184
12	12	chain 'Q' and (resid 188 through 215 )	Q	D	188 - 215	185 - 212
13	13	chain 'Q' and (resid 216 through 271 )	Q	D	216 - 271	213 - 268
14	14	chain 'Q' and (resid 272 through 299 )	Q	D	272 - 299	269 - 296
15	15	chain 'B' and (resid 6 through 31 )	B	G	6 - 31	1 - 26
16	16	chain 'B' and (resid 32 through 48 )	B	G	32 - 48	27 - 43
17	17	chain 'B' and (resid 49 through 145 )	B	G	49 - 145	44 - 144
18	18	chain 'B' and (resid 146 through 171 )	B	G	146 - 171	145 - 170
19	19	chain 'B' and (resid 172 through 187 )	B	G	172 - 187	171 - 186
20	20	chain 'B' and (resid 188 through 238 )	B	G	188 - 238	187 - 237
21	21	chain 'B' and (resid 239 through 254 )	B	G	239 - 254	238 - 255
22	22	chain 'B' and (resid 255 through 271 )	B	G	255 - 271	256 - 272
23	23	chain 'B' and (resid 272 through 299 )	B	G	272 - 299	273 - 300
24	24	chain 'A' and (resid 6 through 31 )	A	J	6 - 31	1 - 26
25	25	chain 'A' and (resid 32 through 48 )	A	J	32 - 48	27 - 43
26	26	chain 'A' and (resid 49 through 145 )	A	J	49 - 145	44 - 142
27	27	chain 'A' and (resid 146 through 171 )	A	J	146 - 171	143 - 168
28	28	chain 'A' and (resid 172 through 199 )	A	J	172 - 199	169 - 196
29	29	chain 'A' and (resid 200 through 271 )	A	J	200 - 271	197 - 272
30	30	chain 'A' and (resid 272 through 299 )	A	J	272 - 299	273 - 302
31	31	chain 'I' and (resid 6 through 31 )	I	M	6 - 31	1 - 26
32	32	chain 'I' and (resid 32 through 48 )	I	M	32 - 48	27 - 43
33	33	chain 'I' and (resid 49 through 68 )	I	M	49 - 68	44 - 63
34	34	chain 'I' and (resid 69 through 145 )	I	M	69 - 145	64 - 142
35	35	chain 'I' and (resid 146 through 199 )	I	M	146 - 199	143 - 196
36	36	chain 'I' and (resid 200 through 239 )	I	M	200 - 239	197 - 236
37	37	chain 'I' and (resid 240 through 271 )	I	M	240 - 271	237 - 270
38	38	chain 'I' and (resid 272 through 299 )	I	M	272 - 299	271 - 298
39	39	chain 'K' and (resid 6 through 31 )	K	P	6 - 31	1 - 26
40	40	chain 'K' and (resid 32 through 48 )	K	P	32 - 48	27 - 43
41	41	chain 'K' and (resid 49 through 99 )	K	P	49 - 99	44 - 94
42	42	chain 'K' and (resid 100 through 145 )	K	P	100 - 145	95 - 142
43	43	chain 'K' and (resid 146 through 171 )	K	P	146 - 171	143 - 168
44	44	chain 'K' and (resid 172 through 199 )	K	P	172 - 199	169 - 196
45	45	chain 'K' and (resid 200 through 216 )	K	P	200 - 216	197 - 213
46	46	chain 'K' and (resid 217 through 271 )	K	P	217 - 271	214 - 270
47	47	chain 'K' and (resid 272 through 299 )	K	P	272 - 299	271 - 298
48	48	chain 'W' and (resid 513 through 527 )	W	S	513 - 527	1 - 15
49	49	chain 'W' and (resid 528 through 540 )	W	S	528 - 540	16 - 28
50	50	chain 'W' and (resid 541 through 568 )	W	S	541 - 568	29 - 56
51	51	chain 'W' and (resid 569 through 580 )	W	S	569 - 580	57 - 68
52	52	chain 'X' and (resid 513 through 522 )	X	T	513 - 522	1 - 10
53	53	chain 'X' and (resid 523 through 527 )	X	T	523 - 527	11 - 15
54	54	chain 'X' and (resid 528 through 540 )	X	T	528 - 540	16 - 28
55	55	chain 'X' and (resid 541 through 568 )	X	T	541 - 568	29 - 56
56	56	chain 'X' and (resid 569 through 580 )	X	T	569 - 580	57 - 68
57	57	chain 'D' and (resid 516 through 520 )	D	U	516 - 520	1 - 5
58	58	chain 'D' and (resid 521 through 525 )	D	U	521 - 525	6 - 10
59	59	chain 'D' and (resid 526 through 535 )	D	U	526 - 535	11 - 20
60	60	chain 'D' and (resid 536 through 546 )	D	U	536 - 546	21 - 31
61	61	chain 'D' and (resid 547 through 568 )	D	U	547 - 568	32 - 53
62	62	chain 'D' and (resid 569 through 574 )	D	U	569 - 574	54 - 59
63	63	chain 'D' and (resid 575 through 580 )	D	U	575 - 580	60 - 65
64	64	chain 'C' and (resid 512 through 521 )	C	V	512 - 521	1 - 10
65	65	chain 'C' and (resid 522 through 531 )	C	V	522 - 531	11 - 20
66	66	chain 'C' and (resid 532 through 546 )	C	V	532 - 546	21 - 35
67	67	chain 'C' and (resid 547 through 580 )	C	V	547 - 580	36 - 69
68	68	chain 'U' and (resid 516 through 535 )	U	W	516 - 535	1 - 20
69	69	chain 'U' and (resid 536 through 563 )	U	W	536 - 563	21 - 48
70	70	chain 'U' and (resid 564 through 580 )	U	W	564 - 580	49 - 65
71	71	chain 'V' and (resid 512 through 521 )	V	X	512 - 521	1 - 10
72	72	chain 'V' and (resid 522 through 531 )	V	X	522 - 531	11 - 20
73	73	chain 'V' and (resid 532 through 540 )	V	X	532 - 540	21 - 29
74	74	chain 'V' and (resid 541 through 546 )	V	X	541 - 546	30 - 35
75	75	chain 'V' and (resid 547 through 568 )	V	X	547 - 568	36 - 57
76	76	chain 'V' and (resid 569 through 580 )	V	X	569 - 580	58 - 69

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Protein , 2 types, 12 molecules PQBAIKWXDCUV

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Protein , 2 types, 12 molecules PQBAIKWXDCUV

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Non-polymers , 6 types, 827 molecules

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Details

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Experimental details

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Experiment

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Sample preparation

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Data collection

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Processing

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About Yorodumi

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Yorodumi