PDB-6zej: Structure of PP1-Phactr1 chimera [PP1(7-304) + linker (SGSGS) + P...

Basic information

• Entry: Database: PDB / ID: 6zej
• Title: Structure of PP1-Phactr1 chimera [PP1(7-304) + linker (SGSGS) + Phactr1(526-580)]
• Components: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit,Phosphatase and actin regulator
• Keywords: HYDROLASE / PP1 / Phosphatase / Phactr / RPEL

Function / homology

Function:

regulation of glycogen catabolic process / PTW/PP1 phosphatase complex / glycogen granule / regulation of glycogen biosynthetic process / protein phosphatase 1 binding / cadherin binding involved in cell-cell adhesion / positive regulation of extrinsic apoptotic signaling pathway in absence of ligand / regulation of canonical Wnt signaling pathway / regulation of translational initiation / protein phosphatase inhibitor activity / myosin phosphatase activity / branching morphogenesis of an epithelial tube / protein serine/threonine phosphatase activity / glycogen metabolic process / protein-serine/threonine phosphatase / stress fiber assembly / Triglyceride catabolism / Maturation of hRSV A proteins / entrainment of circadian clock by photoperiod / phosphatase activity / phosphoprotein phosphatase activity / DARPP-32 events / ribonucleoprotein complex binding / dephosphorylation / protein dephosphorylation / Downregulation of TGF-beta receptor signaling / cell motility / adherens junction / response to lead ion / lung development / circadian regulation of gene expression / regulation of circadian rhythm / Circadian Clock / presynapse / actin binding / perikaryon / dendritic spine / cell cycle / cell division / glutamatergic synapse / synapse / nucleolus / extracellular exosome / nucleoplasm / nucleus / metal ion binding / plasma membrane / cytoplasm / cytosol

Domain/homology:

RPEL repeat / RPEL repeat / RPEL repeat profile. / Repeat in Drosophila CG10860, human KIAA0680 and C. elegans F26H9.2 / Serine-threonine protein phosphatase, N-terminal / Serine-threonine protein phosphatase N-terminal domain / Serine/threonine specific protein phosphatases signature. / Protein phosphatase 2A homologues, catalytic domain. / Serine/threonine-specific protein phosphatase/bis(5-nucleosyl)-tetraphosphatase / Calcineurin-like phosphoesterase domain, ApaH type / Calcineurin-like phosphoesterase / Metallo-dependent phosphatase-like

Component:

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

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.78 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.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 / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Assembly

Deposited unit

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

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

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

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

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

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

hetero molecules

Summary:

• 250 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	250,362	26
Polymers	248,996	6
Non-polymers	1,366	20
Water	12,142	674

1

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

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration
• 41.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,609	3
Polymers	41,499	1
Non-polymers	110	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

2

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

hetero molecules

Summary:

• defined by author
• 41.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,855	6
Polymers	41,499	1
Non-polymers	356	5
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

3

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

hetero molecules

Summary:

• defined by author
• 41.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,701	4
Polymers	41,499	1
Non-polymers	202	3
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

4

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

hetero molecules

Summary:

• defined by author
• 41.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,701	4
Polymers	41,499	1
Non-polymers	202	3
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

5

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

hetero molecules

Summary:

• defined by author
• 41.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,609	3
Polymers	41,499	1
Non-polymers	110	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

6

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

hetero molecules

Summary:

• defined by author
• 41.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,885	6
Polymers	41,499	1
Non-polymers	386	5
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Unit cell

Length a, b, c (Å)	137.370, 137.370, 238.020
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

Components

#1: Protein

D A F I L O
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit,Phosphatase and actin regulator / PP-1A

Details:

Mass: 41499.309 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, PHACTR1, hCG_1818446 / Production host: Escherichia coli (E. coli)
References: UniProt: P62136, UniProt: Q4VY12, protein-serine/threonine phosphatase

#2: Chemical

D-401 D-402 A-404 A-405 F-402 F-403 I-402 I-403 L-401 L-402 O-404 O-405
ChemComp-MN / MANGANESE (II) ION

Details:

Mass: 54.938 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mn

#3: Chemical

A-401 A-402 F-401 I-401 O-401 O-402 O-403
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Details:

Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₃H₈O₃

#4: Chemical

A-403 ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL

Details:

Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂

#5: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 674 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.69 ų/Da / Density % sol: 54.23 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.4 / Details: 20% PEG 3350, 0.2M Potassium Citrate

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.911 Å
• Detector: Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Nov 29, 2019
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.911 Å / Relative weight: 1
• Reflection: Resolution: 1.78→68.68 Å / Num. obs: 241814 / % possible obs: 99.7 % / Redundancy: 20.7 % / B_iso Wilson estimate: 26.42 Ų / CC_1/2: 1 / R_merge(I) obs: 0.17 / R_pim(I) all: 0.04 / R_rim(I) all: 0.18 / Net I/σ(I): 12.9
• Reflection shell: Resolution: 1.78→1.84 Å / Redundancy: 21 % / R_merge(I) obs: 3.18 / Mean I/σ(I) obs: 1.1 / Num. unique obs: 24087 / CC_1/2: 0.54 / R_pim(I) all: 0.7 / R_rim(I) all: 3.26 / % possible all: 99.6

Processing

Software

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

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4MOV

4mov

Resolution: 1.78→68.68 Å / SU ML: 0.2931 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 32.8105
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2714	12173	5.04 %
Rwork	0.2418	229225	-
obs	0.2433	241398	99.72 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 41.03 Ų

Refinement step

Cycle: LAST / Resolution: 1.78→68.68 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16660	0	58	674	17392

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0106	17102
X-RAY DIFFRACTION	f_angle_d	0.8396	23135
X-RAY DIFFRACTION	f_chiral_restr	0.0523	2501
X-RAY DIFFRACTION	f_plane_restr	0.0056	3025
X-RAY DIFFRACTION	f_dihedral_angle_d	21.9134	6307

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
1.78-1.8	0.3874	394	0.3611	7623	X-RAY DIFFRACTION	99.52
1.8-1.82	0.415	459	0.353	7543	X-RAY DIFFRACTION	99.6
1.82-1.84	0.3896	423	0.3481	7611	X-RAY DIFFRACTION	99.63
1.84-1.87	0.3736	390	0.3453	7606	X-RAY DIFFRACTION	99.76
1.87-1.89	0.3638	396	0.3329	7602	X-RAY DIFFRACTION	99.63
1.89-1.92	0.3454	396	0.3219	7635	X-RAY DIFFRACTION	99.7
1.92-1.94	0.3379	411	0.3156	7695	X-RAY DIFFRACTION	99.83
1.94-1.97	0.3229	440	0.311	7581	X-RAY DIFFRACTION	99.7
1.97-2	0.3611	368	0.3017	7652	X-RAY DIFFRACTION	99.45
2-2.04	0.3369	398	0.3106	7672	X-RAY DIFFRACTION	99.75
2.04-2.07	0.3183	396	0.3063	7625	X-RAY DIFFRACTION	99.81
2.07-2.11	0.3287	413	0.2868	7633	X-RAY DIFFRACTION	99.89
2.11-2.15	0.2952	411	0.2821	7668	X-RAY DIFFRACTION	99.9
2.15-2.19	0.3067	414	0.2749	7583	X-RAY DIFFRACTION	99.8
2.2-2.24	0.3001	435	0.2772	7652	X-RAY DIFFRACTION	99.9
2.24-2.29	0.307	432	0.2714	7623	X-RAY DIFFRACTION	99.84
2.29-2.35	0.3236	405	0.2719	7617	X-RAY DIFFRACTION	99.84
2.35-2.42	0.3113	361	0.2704	7706	X-RAY DIFFRACTION	99.93
2.42-2.49	0.3233	395	0.2601	7653	X-RAY DIFFRACTION	99.8
2.49-2.57	0.2784	419	0.2588	7676	X-RAY DIFFRACTION	99.82
2.57-2.66	0.2988	431	0.2518	7557	X-RAY DIFFRACTION	99.9
2.66-2.77	0.2894	377	0.2512	7721	X-RAY DIFFRACTION	99.99
2.77-2.89	0.2864	370	0.2442	7674	X-RAY DIFFRACTION	99.9
2.89-3.04	0.2899	406	0.2424	7681	X-RAY DIFFRACTION	99.9
3.04-3.23	0.2596	437	0.2325	7630	X-RAY DIFFRACTION	99.9
3.23-3.48	0.2415	427	0.2187	7635	X-RAY DIFFRACTION	99.93
3.48-3.83	0.2154	386	0.2008	7733	X-RAY DIFFRACTION	99.98
3.83-4.39	0.2009	397	0.1745	7675	X-RAY DIFFRACTION	99.96
4.39-5.53	0.2029	420	0.1847	7702	X-RAY DIFFRACTION	99.9
5.53-68.68	0.2599	366	0.2347	7561	X-RAY DIFFRACTION	97.25

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	0.204964968819	0.0059837953629	-0.0313568311055	0.00512739266651	-0.025339524693	0.218295804108	0.114492018151	0.00559586289995	-0.0380309877378	-0.00441118424529	0.131920200869	0.220753149265	-0.0905762761754	-0.159614889152	0.442455989235	0.587632445262	-0.0226638730581	-0.234994015	0.158984795242	0.099034542259	0.350747026118	62.2703554553	-9.13583814116	-15.3088990909
2	0.314604390574	0.210052195472	-0.028991299536	0.52320081816	-0.287381321886	0.628439835269	0.0152146039254	-0.059639582212	-0.167575325302	-0.137570441245	-0.135291221303	0.0453617022119	-0.304623128858	0.120276153848	-0.00159134884812	0.483902105181	-0.103210125058	-0.147449802009	0.315150611137	0.0957898515138	0.3927415488	69.9909923229	-19.1958295783	-7.79458586189
3	0.695195159962	0.590784513906	-0.191388000368	0.615708602419	0.125110778897	1.01209917659	0.0148647131923	-0.192371637507	-0.111037051728	0.0098567567455	-0.208690730461	-0.0362511381584	-0.380991399841	0.118855373605	-0.0160880603217	0.40852224467	-0.103765963735	-0.134998014191	0.433145031327	0.120001415031	0.389557527306	70.8925209345	-20.984170972	3.0708439432
4	0.151649659977	-0.0284405856451	0.0461516708225	0.00587054508102	-0.0101774386267	0.0164669926381	0.0621984139477	-0.181991356432	-0.169061439561	0.0745340449228	-0.0749707491333	-0.0206931285127	-0.0491361111001	0.183308489193	0.435902302327	0.314419251788	-0.208582547728	-0.194576473147	0.75441661268	0.398037058183	0.594900843556	87.4444897715	-26.1825289838	10.5961773955
5	0.110136373889	-0.0337173754077	0.0471963286623	0.490936040904	0.0934539946033	0.052006591382	-0.0187492877652	-0.0685342981649	-0.196003276014	-0.000271446940226	-0.0471678682262	-0.258650252109	-0.134349662946	0.3077717962	0.0261589566373	0.362120275427	-0.260484215974	-0.151852115376	0.575419657076	0.230215809753	0.476425015422	87.6781097069	-20.3229204546	-2.10676345766
6	0.307013966125	-0.0844745382535	0.249643046466	0.347815796053	0.151401862412	0.359823892473	0.181264386733	-0.128074284692	-0.310501133431	-0.0149866763605	-0.241471360808	-0.0527891057373	-0.00576376284707	0.396162528266	-0.0435903757755	0.568951432747	-0.189884331125	-0.119490829425	0.423218891648	0.121951354207	0.461348872329	84.3437004187	-17.0387853353	-8.09400226692
7	0.243179623155	0.0510952665023	0.169622644012	0.0991787248068	0.0341162305791	0.102676036227	0.0537054985806	-0.285920305373	0.0999139989217	0.337481574769	-0.182524983673	-0.296783626018	-0.342043632767	0.297536578057	0.00246505652695	0.649876817543	-0.163642058924	-0.064757840303	0.611263653812	0.0582656375712	0.404206069758	80.1170788486	-5.33509995949	-5.21367239157
8	0.26926632187	-0.242271690887	-0.086075552167	0.392131098345	0.0658783671881	0.0421448661811	-0.0128775275477	-0.324880389223	0.0162062930483	0.148788941675	-0.166078867268	0.358717727809	-0.711086308473	-0.421426810021	0.0022241549661	0.672230041313	-0.0409485755449	-0.074583022234	0.562584782393	-0.0773410469202	0.407704048094	62.0526008	-16.4644663843	17.00710228
9	0.14748921131	0.0633762514881	-0.0383277406236	0.0289757262392	-0.0186020361188	0.00846844466316	0.0796424267087	-0.0345993915876	0.123418477055	0.15005267748	-0.090491739129	-0.000203459813963	-0.116986199608	0.148311678624	0.23641589451	0.395868858115	-0.546558219113	-0.0949242826424	0.331940239033	0.348298546611	0.361498091036	23.1735013421	19.2724721349	23.3214606158
10	0.694291033089	-0.0205263258038	-0.427064764556	0.355678019398	-0.0845109987882	0.340660368336	-0.241608733552	0.24895626889	0.145757198674	-0.0606833501618	0.0571773087156	0.0766734255644	-0.26174367873	0.497265928738	-0.0580436790137	0.208074461222	-0.147209112626	-0.0432051150223	0.43820183636	0.0957387110803	0.274474324245	18.6914405409	7.32900407617	30.4325435462
11	1.07741328966	-0.134130336003	-0.351347534227	0.492659076064	-0.0241757286043	0.927693040228	-0.219841296903	0.00717630365453	0.103573349308	0.0707610932425	0.0950762874257	0.0709957236608	-0.302176284455	0.501992872013	-0.0484035835672	0.203814860842	-0.117356692995	-0.0513236307346	0.223561293069	0.0848562070733	0.255880912746	16.53504955	7.83500086252	38.7878836109
12	0.0495691512362	0.0502930995582	0.143670924678	0.0503910249959	0.143217574225	0.420788309892	-0.170195443635	-0.180953996243	-0.263198498707	0.0169448014314	-0.032619643716	0.128001880696	0.325254144774	0.43802438423	-0.0820168802643	0.184857150452	0.0770421902991	0.0398860428888	0.297251105199	0.0908272174547	0.292003149349	17.4130287654	-1.82473971311	49.1977442401
13	0.228926451852	0.00901618146781	-0.208420290754	0.012791428575	-0.00377865527242	0.192486137	-0.160106040931	-0.24157351109	-0.0846266832563	0.072168216546	0.0104361644492	-0.00963780069992	0.220178769186	0.323583851164	-0.158983539913	0.307610410565	0.222905874089	0.139735414757	0.296587556152	0.128696183988	0.360466164446	21.1402208082	-10.8473329758	49.1060006829
14	0.426641522788	-0.00296764007502	0.0584198866562	0.120607116539	0.160083751717	0.569689161163	-0.200790283712	0.0827261688	-0.346770745864	-0.0735919518197	0.148360899089	-0.219218427243	0.419606933374	0.655279087348	0.0513689722715	0.30509256122	0.127225072315	0.0702545461205	0.475853536714	0.0495178002186	0.331719363497	26.7448849218	-8.10941824065	36.7752757669
15	0.119061661657	-0.107149664691	0.148220704189	0.241659223473	-0.0879340410804	0.192307610703	-0.0759211279606	-0.15679702423	-0.0744051710373	-0.117522613633	-0.0710335085115	-0.176121918786	0.176048388993	0.524496292373	-0.00272882683433	0.296160401512	-0.0152063407111	0.0430337206177	0.654442899826	-0.000899991485762	0.344980522672	28.7317004483	-3.18023099046	31.0564293215
16	0.357935461477	-0.188179667111	0.478196349455	0.100126504215	-0.250023231981	0.633919505219	-0.0360693996975	0.207332857866	0.115023561929	-0.0762446888608	-0.216102247715	-0.0509954509338	0.0100383493873	0.716725658302	-0.125848403587	0.247646983419	-0.139855330175	0.0270226164456	0.685595788739	0.065539161064	0.385859086893	35.1336352173	5.80836583128	33.7944361208
17	0.0121910612672	0.0196280526519	-0.00345156323454	0.0453969135652	0.0149586319641	0.0350580855259	0.0273527816037	-0.189031437547	0.319842919249	0.107581134399	-0.0241193028146	-0.249490541456	-0.318689793833	0.413450508399	2.15682878565E-5	0.410938049681	-0.141613477217	-0.0374700701143	0.385356924169	0.0387464828634	0.362230425077	20.3407360407	19.7194418788	56.1629907879
18	0.38033940823	0.00800969175189	-0.368937105484	0.00343499130019	-0.00826786836019	0.358015273622	-0.0889619209415	-0.577345061408	0.471786080726	0.155312643947	0.0323176331475	0.169606751149	-0.505365282068	0.0969758565201	0.0328584427261	0.274419452042	-0.00250523237201	-0.0363781895398	0.327294330032	0.0424895165541	0.324916675196	10.649455321	11.9579245746	54.1590348564
19	0.0932509098113	0.0404010285234	-0.06109322665	0.032253067849	-0.0117630097738	0.0630641463148	0.0672600414654	-0.0181285215479	0.0395923518565	0.155643909687	0.0416026398233	0.0437995646372	-0.204029030139	0.0822437078271	0.477038691215	0.623972877527	-0.377904169611	-0.182936633878	0.850677099019	0.495899497596	0.535966901393	92.2024685734	-19.431725312	23.8856987348
20	0.687148916226	-0.676278553323	-0.410684747248	1.00287452772	0.507750426062	0.295148116443	-0.154710410822	0.394926507642	0.211350553758	-0.170038371278	-0.0936557537772	0.145424252898	-0.441475052058	0.22494947079	-0.319495004707	0.414725568575	-0.146649773017	-0.101658846698	0.563687203497	0.190703415179	0.385754405213	82.1995108322	-29.760493872	34.5090001176
21	0.200414755693	0.0493988533459	-0.0201063326396	0.0420893784816	-0.0326380413835	0.025054532684	-0.10446622981	0.196912894526	-0.0581621563355	-0.0572441769428	0.0773888146652	0.0147911260793	-0.113072866196	0.199661241857	0.33152424345	0.275497181901	-0.391715621015	-0.116589937593	0.90896776376	0.319222307043	0.420333552199	93.0862956221	-32.1013901609	28.6024285244
22	0.710036832035	-0.374374280348	-0.219356576043	0.516279497864	-0.331041702251	0.723762050676	-0.185085027637	0.192185953398	0.127156211396	0.156986112928	0.0551636243279	0.112710169584	-0.514437539315	0.236011259591	-0.043197620125	0.43300920977	-0.154913779832	-0.083374930073	0.547467588806	0.228964808299	0.41455868899	85.9920315511	-30.0020273715	40.2775026816
23	0.192866177845	-0.0406384371782	0.180123633432	0.100669572583	0.141838405798	0.434779886636	-0.20823062216	-0.0580509048634	-0.134171536174	0.107100975119	0.149149774441	0.323620071482	0.0441233013395	0.297193844745	-4.66846236059E-5	0.227761765061	0.0696875959736	0.0555017333107	0.458997764634	0.19805860754	0.435227201133	88.8828038719	-43.8366651512	50.7054064014
24	0.79541652223	0.21971137179	-0.047556987253	1.21990689197	-0.534551126976	0.249335620776	-0.184420427795	0.587518216793	-0.23076973488	-0.313522304591	0.250644303977	-0.107070945815	0.111006181752	0.46206156766	-0.126522241803	0.23922818919	-0.0753304647366	-0.0205526925272	0.845387485953	0.162498189514	0.377597722744	95.9751712488	-44.983063361	35.7214088216
25	0.274888361627	0.00740185818468	0.171220451099	0.196138760741	-0.208518481398	0.309456475012	-0.0823321091225	0.35881713541	0.160903790987	0.359027918066	-0.0701861596951	-0.218906590072	-0.312316969314	0.242852628413	0.000311807462254	0.696429453725	-0.214789783346	-0.0873319849385	0.853413045204	0.171821006275	0.457051195228	99.4631712948	-27.5766615004	42.5273226976
26	0.0481909651318	0.0360189198946	-0.0436275819844	0.0663012127397	0.00715410083455	0.0770497568018	-0.0495463393436	-0.197747504459	0.359167957172	-0.0194215896872	-0.159295330618	0.0130151156036	-0.638917098513	0.222792670761	-4.00933653796E-5	0.61476445619	0.0285406249211	-0.109545708363	0.516729629936	0.0946655260873	0.465660160018	81.0989058037	-25.3271721983	55.9575370747
27	0.553957689266	0.436360624479	-0.153922971809	0.604993159817	-0.123143269851	0.77782688509	0.110167713636	-0.107799513623	0.183085303627	-0.11774283234	-0.132670210552	-0.104034245081	0.157456870416	-0.470016600315	-0.00601677405598	0.474988900108	-0.182209438999	0.158470551772	0.45879576007	-0.111305222084	0.393334394479	49.8861713826	-51.5347241368	10.4717421123
28	0.759181644692	0.135034742189	0.707795143906	0.641179895164	0.186617803019	1.38655074378	-0.0396228157415	-0.181808851298	0.0877176993529	-0.413875495941	-0.0702529634878	-0.199002370573	0.412537311168	-0.336121221488	-0.0411667614908	0.67443412496	-0.0705619027846	0.252183479138	0.310259136783	-0.0261536179138	0.426127233145	56.8502404087	-53.5642434777	-3.50673126698
29	2.4962539031	0.350505851955	-0.496801062963	0.962099075422	0.337235372499	0.95993752876	0.22117909925	-0.183848445733	-0.0255336345197	-0.0947733487595	-0.0654877759206	-0.339300710274	0.500887411264	0.00524647400346	0.172944106149	0.869373686779	-0.137225969377	0.245170945423	0.249690837836	-0.0197528272235	0.492157868343	60.7599792678	-66.348046688	4.18245235045
30	0.121958752086	0.0179478061453	-0.0638463051702	0.184959979431	0.100120671227	0.116695729544	0.0736912267681	0.39755670711	-0.374563649623	-0.35278043807	0.048185621842	0.0226032069878	0.497267721024	-0.134510622495	0.000477319007865	0.898787779015	-0.267383851225	0.0837288270628	0.617160940705	-0.0418432603824	0.462919977855	46.2230411867	-67.547219226	5.79840394398
31	0.0567087250507	-0.0439319767606	0.0290824682865	0.0326779946162	-0.021207656744	0.0182860310704	0.0937483894005	0.0697684196768	-0.101481174101	-0.145202931648	0.129454998182	0.318352674346	0.19468335971	-0.274245950967	0.00131845998769	0.591615264658	-0.0956604044739	-0.0246435293305	0.832921000402	-0.106134490032	0.4150019756	41.1399986524	-47.3006191815	-17.0202604393
32	0.0550316449736	-0.020249549724	-0.0199369465941	0.0440127884508	-0.0467617434376	0.0826345929552	0.0314883965514	0.146232722984	0.384982067465	-0.359452758855	-0.116179899611	0.235118127895	0.014687608232	-0.236411789898	0.000243738771455	0.629579841005	-0.0214853565232	0.00930361476795	0.447327703736	-0.119492121574	0.429467662427	53.134844154	-42.4130857782	-14.6720652736
33	0.215438823332	-0.0603989779525	-0.135955054351	0.240962210578	0.12754038564	0.142083595997	-0.165476754776	-0.376572413236	0.261657477131	0.0581988511925	0.0715274585513	-0.128526284421	-0.242360421851	-0.221502807792	-0.348554762176	0.400549743735	0.303282301398	-0.12834496676	0.715571957111	-0.337727222987	0.489272528428	51.7728184019	-26.9608687976	49.4320940899
34	0.021770524146	0.0153585131635	0.027838337778	0.0097325286935	0.00402013859768	0.0630642936633	-0.216860778017	-0.361828419666	0.0371474968233	0.0960637426199	0.079606754321	-0.167535420744	-0.0326621443035	-0.266505790111	0.103063626676	0.282090036882	0.299503940958	-0.0477542501786	0.781520323616	-0.361975726469	0.428444912916	47.9999490291	-31.6281451167	48.9567010187
35	0.704208333194	0.339265645472	0.0370232506842	0.353196161977	-0.318128994428	0.771038315392	-0.169588240131	0.0227128537823	0.00799369554479	0.167890958138	0.0804064862079	-0.0983747947981	-0.19956096529	-0.163542400002	4.80491859211E-6	0.369853557797	0.0594852672953	-0.00723467711145	0.525955324175	-0.171063585411	0.424507971604	51.7203198425	-34.9574148693	34.349288638
36	0.0213716214978	0.0677957675912	0.102003711816	0.21259039781	0.327043625108	0.512481720666	-0.0398888216963	0.0184158723268	-0.129508392789	0.0552744128884	0.158286081959	-0.237767643862	0.214809652329	0.0718308017444	0.00905618473576	0.286065062895	-0.0907971972334	0.0794398780228	0.522676624074	-0.210128892473	0.442744637578	47.0141935746	-50.118290271	29.256335275
37	0.329299042026	0.0431090381805	-0.567567010185	0.328285706866	-0.0221817577547	1.00044765359	-0.146748675776	-0.316472026026	-0.24073485709	0.167812349536	0.277300223275	-0.0818628301424	0.347524426041	-0.386744402428	0.0567535985262	0.279477103023	0.0622683736149	-0.0555526461013	0.663983499566	-0.17261320598	0.390116107973	42.8465279984	-47.6320648768	41.6859461295
38	0.515032203471	-0.162538266173	0.626461490538	0.782837336555	0.227466363	1.03304022737	-0.183543655688	-0.232294943161	0.0449111030373	0.221126962305	0.277406335699	-0.0150881745751	0.213904005566	-0.239993825498	-0.112375832904	0.258491895976	0.170649780951	-0.0414460962112	0.769467312691	-0.157673558326	0.406335471062	40.1142518897	-42.4250008025	47.6472278832
39	0.154778102792	0.0621679386415	0.0998534677374	0.14378272587	0.150869002003	0.157112332601	0.106359524481	-0.179462060624	-0.0420645724502	-0.0156573938326	-0.109184292476	0.142581972825	0.181287264844	-0.373357483758	0.00934312727229	0.519670891073	0.215537499364	-0.010991040059	0.873295583783	-0.158505485598	0.437744426276	33.3675488658	-33.0149492948	44.5890643806
40	0.00924227376211	0.00354934745361	-0.00441301364018	0.0482669248095	-0.00218836475881	0.0300310096759	0.0467676808588	0.0629125925127	0.175927727861	-0.058188983701	-0.0466035971351	0.22556024614	-0.141383248034	-0.0230369337634	3.15932349064E-5	0.703573255552	0.113815479577	-0.0312343103825	0.532239841464	-0.115881080701	0.481013480129	48.5534724285	-19.9787515085	22.4735263398
41	0.0535211516701	-0.00338575493246	-0.0698855056585	0.0938425234309	-0.00680531463126	0.0911582595135	-0.0711056819031	0.279693754539	0.487517888282	-0.186073333347	0.0686644045188	-0.053731970832	-0.38864672428	-0.167421211317	0.000129163948518	0.4571694173	0.0461149293011	-0.104669434771	0.495752038984	-0.0746530508062	0.559321562244	58.3277620848	-27.8179552508	24.5232201589
42	0.0459445282664	-0.129550866623	0.0571790351188	0.400150733823	-0.134657223347	0.19514083838	0.0272753985031	0.0340938103033	0.031090025918	0.0142775482817	0.0687853943551	0.261556563485	0.157497991891	-0.327668253832	0.160012525576	0.150247006834	-0.185463780075	0.12204599712	0.628227910478	-0.216445261346	0.37197155988	107.880451721	-8.75020394796	14.6766909475
43	0.290508676699	0.25392185749	-0.173408572404	0.406147079687	-0.064295533415	0.543160910069	-0.0420711760287	-0.232414950675	0.104885475546	0.0155213358578	-0.169726934024	-0.00109974346568	0.128112657864	-0.364977570094	-0.00392723278957	0.193582653405	-0.0308867517682	0.040654139879	0.276725300642	-0.0910528405363	0.299989527678	122.023774529	-6.39377936632	4.420383718
44	0.747688198	0.572904007331	0.426457452944	0.46908666228	0.342890619534	0.261220382395	0.14074466493	-0.166009172912	-0.220531312131	0.20196552057	-0.252441890159	0.0355199630078	0.449611900249	-0.329793362077	-0.0748223171079	0.27304035253	-0.193072875186	0.0820508718549	0.351258090088	-0.0805300593283	0.255878580646	118.338412589	-16.8654899195	10.2842086307
45	0.442381679502	0.395127839736	0.0361448306859	0.743817214616	0.185760830528	1.74342439702	-0.0694809918315	-0.180372475076	-0.0145216012334	-0.0608633302353	-0.206217585083	-0.0568865514556	0.608133885852	-0.328665180959	-0.164998044894	0.225276539851	-0.00163672437389	0.0939100321839	0.182172785839	-0.0183514066775	0.28716410297	125.291470295	-15.7137782841	-3.8233728287
46	0.0703333672109	-0.0688839040696	-0.069052079769	0.181459866281	-0.00484278888665	0.114945991322	-0.294029352622	-0.124550349482	-0.244451512312	0.162651989246	-0.038275502664	-0.160742145212	0.505154332486	-0.00637552384576	0.000409982509889	0.524341899719	-0.0423050562728	0.0633805260873	0.407307727963	0.0728667877084	0.411032655043	125.439262077	-25.0164423362	7.61431281936
47	0.00457501844562	-0.0305690113849	-0.0238774334134	0.378233491573	0.273679957647	0.198816912369	-0.192433129941	0.0402781596731	-0.189167852578	0.274780363732	-0.210633591211	0.0625948854755	0.608062386997	-0.228488581271	-0.0199635937441	0.574339834062	-0.208546056816	0.146959467656	0.519857445132	-0.0279164012427	0.480560972683	113.933988544	-27.1570165491	5.24258222323
48	0.0342656224101	-0.0169071496713	-0.0399059993094	0.0118301401425	-0.0254937691012	0.548490365949	-0.0831005445585	0.325571217783	-0.0311710835274	-0.234879377358	-0.0422055647602	0.464537170084	0.357029412769	-0.438539686115	-0.00921527699057	0.284732035259	-0.0534863265882	-0.0346886073193	0.654232625877	-0.160609407777	0.393015421991	107.494533053	-8.64494424189	-18.3121919102
49	0.0580445276254	0.00318507004815	-0.0751486516274	0.192264286636	-0.0682533823313	0.130681837434	-0.15901738163	0.115646927549	0.574929327613	-0.303442798887	-0.0723243707798	0.412415071965	-0.173396284769	-0.465963008491	0.000407595245703	0.269381543218	0.0195566508958	-0.01033407246	0.291723252203	-0.0741689179872	0.331380321475	119.312302983	-2.83564399032	-16.579476241

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 'D' and (resid 6 through 30 )	D	A	6 - 30	1 - 25
2	2	chain 'D' and (resid 31 through 98 )	D	A	31 - 98	26 - 93
3	3	chain 'D' and (resid 99 through 214 )	D	A	99 - 214	94 - 211
4	4	chain 'D' and (resid 215 through 238 )	D	A	215 - 238	212 - 235
5	5	chain 'D' and (resid 239 through 270 )	D	A	239 - 270	236 - 267
6	6	chain 'D' and (resid 271 through 289 )	D	A	271 - 289	268 - 286
7	7	chain 'D' and (resid 290 through 330 )	D	A	290 - 330	287 - 316
8	8	chain 'D' and (resid 331 through 364 )	D	A	331 - 364	317 - 350
9	9	chain 'A' and (resid 6 through 30 )	A	D	6 - 30	1 - 25
10	10	chain 'A' and (resid 31 through 98 )	A	D	31 - 98	26 - 93
11	11	chain 'A' and (resid 99 through 186 )	A	D	99 - 186	94 - 183
12	12	chain 'A' and (resid 187 through 214 )	A	D	187 - 214	184 - 211
13	13	chain 'A' and (resid 215 through 238 )	A	D	215 - 238	212 - 235
14	14	chain 'A' and (resid 239 through 270 )	A	D	239 - 270	236 - 267
15	15	chain 'A' and (resid 271 through 289 )	A	D	271 - 289	268 - 286
16	16	chain 'A' and (resid 290 through 330 )	A	D	290 - 330	287 - 316
17	17	chain 'A' and (resid 331 through 347 )	A	D	331 - 347	317 - 333
18	18	chain 'A' and (resid 348 through 364 )	A	D	348 - 364	334 - 350
19	19	chain 'F' and (resid 6 through 30 )	F	J	6 - 30	1 - 25
20	20	chain 'F' and (resid 31 through 67 )	F	J	31 - 67	26 - 62
21	21	chain 'F' and (resid 68 through 98 )	F	J	68 - 98	63 - 93
22	22	chain 'F' and (resid 99 through 186 )	F	J	99 - 186	94 - 183
23	23	chain 'F' and (resid 187 through 238 )	F	J	187 - 238	184 - 235
24	24	chain 'F' and (resid 239 through 289 )	F	J	239 - 289	236 - 286
25	25	chain 'F' and (resid 290 through 347 )	F	J	290 - 347	287 - 333
26	26	chain 'F' and (resid 348 through 364 )	F	J	348 - 364	334 - 350
27	27	chain 'I' and (resid 5 through 98 )	I	N	5 - 98	1 - 94
28	28	chain 'I' and (resid 99 through 237 )	I	N	99 - 237	95 - 233
29	29	chain 'I' and (resid 238 through 289 )	I	N	238 - 289	234 - 285
30	30	chain 'I' and (resid 290 through 330 )	I	N	290 - 330	286 - 317
31	31	chain 'I' and (resid 331 through 347 )	I	N	331 - 347	318 - 334
32	32	chain 'I' and (resid 348 through 364 )	I	N	348 - 364	335 - 351
33	33	chain 'L' and (resid 6 through 67 )	L	R	6 - 67	1 - 62
34	34	chain 'L' and (resid 68 through 126 )	L	R	68 - 126	63 - 121
35	35	chain 'L' and (resid 127 through 214 )	L	R	127 - 214	122 - 209
36	36	chain 'L' and (resid 215 through 237 )	L	R	215 - 237	210 - 232
37	37	chain 'L' and (resid 238 through 270 )	L	R	238 - 270	233 - 265
38	38	chain 'L' and (resid 271 through 289 )	L	R	271 - 289	266 - 284
39	39	chain 'L' and (resid 290 through 330 )	L	R	290 - 330	285 - 314
40	40	chain 'L' and (resid 331 through 347 )	L	R	331 - 347	315 - 331
41	41	chain 'L' and (resid 348 through 364 )	L	R	348 - 364	332 - 348
42	42	chain 'O' and (resid 5 through 30 )	O	U	5 - 30	1 - 26
43	43	chain 'O' and (resid 31 through 67 )	O	U	31 - 67	27 - 63
44	44	chain 'O' and (resid 68 through 98 )	O	U	68 - 98	64 - 94
45	45	chain 'O' and (resid 99 through 270 )	O	U	99 - 270	95 - 268
46	46	chain 'O' and (resid 271 through 289 )	O	U	271 - 289	269 - 287
47	47	chain 'O' and (resid 290 through 330 )	O	U	290 - 330	288 - 319
48	48	chain 'O' and (resid 331 through 347 )	O	U	331 - 347	320 - 336
49	49	chain 'O' and (resid 348 through 364 )	O	U	348 - 364	337 - 353