PDB-7k5z: Crystal Structure of Argininosuccinate synthase from Legionella p...

ID or keywords:

Entry

Database: PDB / ID: 7k5z

Title

Crystal Structure of Argininosuccinate synthase from Legionella pneumophila Philadelphia 1 in complex with ANPPNP and a substrate analogue Arginine

Components

Argininosuccinate synthase

Keywords

BIOSYNTHETIC PROTEIN / SSGCID / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

argininosuccinate synthase / argininosuccinate synthase activity / L-arginine biosynthetic process / ATP binding / cytoplasm
Similarity search - Function

Biological species

Legionella pneumophila subsp. pneumophila (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.85 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: to be published
Title: Crystal Structure of Argininosuccinate synthase from Legionella pneumophila Philadelphia 1 in complex with ANPPNP and a substrate analogue Arginine
Authors: Abendroth, J.A. / Dranow, D.M. / Lorimer, D.D. / Horanyi, P.S. / Edwards, T.E.

History

Deposition	Sep 17, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 30, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7k5z.cif.gz	787.8 KB	Display	PDBx/mmCIF format
PDB format	pdb7k5z.ent.gz	535 KB	Display	PDB format
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Others	Other downloads

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Validation report

Summary document	7k5z_validation.pdf.gz	2.6 MB	Display	wwPDB validaton report
Full document	7k5z_full_validation.pdf.gz	2.6 MB	Display
Data in XML	7k5z_validation.xml.gz	74.6 KB	Display
Data in CIF	7k5z_validation.cif.gz	109.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/k5/7k5z ftp://data.pdbj.org/pub/pdb/validation_reports/k5/7k5z	HTTPS FTP

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Related structure data

Related structure data	6xnqS S: Starting model for refinement
Similar structure data	6xnq-d 1kh1-d 1kh2-d 4u7j-1 1j21-d 1kp2-1 1vl2-d 6eiq-d 1j1z-d 4xfj-1 Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: SSGCID-LepnA.00809.a

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#133 - Jan 2011 Nitric Oxide Synthase similarity (1) #108 - Dec 2008 Hsp90 similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #182 - Feb 2015 Insulin receptor similarity (1) #214 - Oct 2017 Chimeric Antigen Receptors similarity (1) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #43 - Jul 2003 Src Tyrosine Kinase similarity (1) #50 - Feb 2004 Glycolytic Enzymes similarity (1) #60 - Dec 2004 Ubiquitin similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #80 - Aug 2006 AAA+ Proteases similarity (1) #95 - Nov 2007 Multidrug Resistance Transporters similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#133 - Jan 2011
Nitric Oxide Synthase
similarity (1)
#108 - Dec 2008
Hsp90
similarity (1)
#168 - Dec 2013
DNA Helicase
similarity (1)
#182 - Feb 2015
Insulin receptor
similarity (1)
#214 - Oct 2017
Chimeric Antigen Receptors
similarity (1)
#238 - Oct 2019
Ribonucleotide Reductase
similarity (1)
#43 - Jul 2003
Src Tyrosine Kinase
similarity (1)
#50 - Feb 2004
Glycolytic Enzymes
similarity (1)
#60 - Dec 2004
Ubiquitin
similarity (1)
#73 - Jan 2006
Topoisomerase
similarity (1)
#80 - Aug 2006
AAA+ Proteases
similarity (1)
#95 - Nov 2007
Multidrug Resistance Transporters
similarity (1)

Deposited unit

A: Argininosuccinate synthase

B: Argininosuccinate synthase

C: Argininosuccinate synthase

D: Argininosuccinate synthase

hetero molecules

188 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	122.230, 103.540, 147.410
Angle α, β, γ (deg.)	90.000, 96.005, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y
Symmetry operation	#1: x,y,z #2: -x,y,-z #3: x+1/2,y+1/2,z #4: -x+1/2,y+1/2,-z

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Argininosuccinate synthase / Citrulline--aspartate ligase / LepnA.00809.a Mass: 46069.465 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Legionella pneumophila subsp. pneumophila (strain Philadelphia 1 / ATCC 33152 / DSM 7513) (bacteria) Strain: Philadelphia 1 / ATCC 33152 / DSM 7513 / Gene: argG, lpg0494 / Plasmid: LepnA.00809.a.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q5ZY78, argininosuccinate synthase

#1: Protein

Argininosuccinate synthase / Citrulline--aspartate ligase / LepnA.00809.a

Mass: 46069.465 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Legionella pneumophila subsp. pneumophila (strain Philadelphia 1 / ATCC 33152 / DSM 7513) (bacteria)
Strain: Philadelphia 1 / ATCC 33152 / DSM 7513 / Gene: argG, lpg0494 / Plasmid: LepnA.00809.a.B1 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q5ZY78, argininosuccinate synthase

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Non-polymers , 6 types, 1623 molecules

#2: Chemical	ChemComp-ANP / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER Mass: 506.196 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₇N₆O₁₂P₃ / Feature type: SUBJECT OF INVESTIGATION / Comment: AMP-PNP, energy-carrying molecule analogue*YM
#3: Chemical	ChemComp-ARG / ARGININE Type: L-peptide linking / Mass: 175.209 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₆H₁₅N₄O₂ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1590 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.52 Å³/Da / Density % sol: 51.2 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Microlytic MCSG1 screen C5: 200mM MgOAc2, 20% (w/V) PEG 3350: LepnA.00809.a.B1.PS38414 + 3.5mM of each AMPPNP, Arginine, MgCl2: tray 316695 c5: cryo: 20% EG + 3.5mm AmPPNP and Arginine: puck iyy7-9

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: RAYONIX MX-300 / Detector: CCD / Date: Jun 25, 2020 / Details: Beryllium Lenses

Radiation

Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 1.85→50 Å / Num. obs: 154253 / % possible obs: 99.2 % / Redundancy: 4.668 % / B_iso Wilson estimate: 27.862 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.075 / R_rim(I) all: 0.085 / Χ²: 0.919 / Net I/σ(I): 14.7

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
1.85-1.9	4.681	0.589	3.17	11299	0.856	0.665	98.8
1.9-1.95	4.687	0.465	4.06	11038	0.924	0.525	98.5
1.95-2.01	4.686	0.366	5.12	10753	0.944	0.413	98.9
2.01-2.07	4.678	0.287	6.39	10394	0.966	0.324	98.8
2.07-2.14	4.681	0.23	7.8	10169	0.973	0.26	99.2
2.14-2.21	4.685	0.194	9.03	9781	0.98	0.219	99
2.21-2.29	4.68	0.161	10.5	9539	0.987	0.182	99.3
2.29-2.39	4.682	0.13	12.26	9093	0.991	0.147	99.4
2.39-2.49	4.681	0.109	13.95	8816	0.993	0.123	99.5
2.49-2.62	4.678	0.093	15.84	8357	0.995	0.105	99.5
2.62-2.76	4.683	0.079	17.52	8051	0.996	0.089	99.7
2.76-2.93	4.663	0.068	19.82	7550	0.996	0.077	99.6
2.93-3.13	4.675	0.059	22.23	7150	0.997	0.067	99.8
3.13-3.38	4.676	0.049	25.51	6631	0.998	0.056	99.7
3.38-3.7	4.659	0.042	29.01	6129	0.998	0.047	99.7
3.7-4.14	4.662	0.037	31.33	5516	0.999	0.042	99.4
4.14-4.78	4.652	0.035	33.13	4888	0.999	0.04	99.2
4.78-5.85	4.614	0.035	31.94	4117	0.998	0.04	99.2
5.85-8.27	4.507	0.036	32.1	3208	0.998	0.041	98.9
8.27-50	4.296	0.033	36.5	1774	0.998	0.038	97

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
PHENIX	1.18.2	refinement
PDB_EXTRACT	3.25	data extraction
PHASER		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: apo structure, pdb entry 6XNQ

6xnq

Resolution: 1.85→48.87 Å / SU ML: 0.1944 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 20.3754
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1901	2025	1.31 %	0
R_work	0.1567	152146	-	-
obs	0.1571	154171	99.16 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 24 Å²

Refinement step

Cycle: LAST / Resolution: 1.85→48.87 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11971	0	260	1590	13821

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0087	12834
X-RAY DIFFRACTION	f_angle_d	0.9271	17541
X-RAY DIFFRACTION	f_chiral_restr	0.0608	2010
X-RAY DIFFRACTION	f_plane_restr	0.0075	2288
X-RAY DIFFRACTION	f_dihedral_angle_d	13.8536	4773

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 (%)
1.85-1.9	0.3025	151	0.2411	10748	X-RAY DIFFRACTION	98.7
1.9-1.95	0.2952	138	0.208	10769	X-RAY DIFFRACTION	98.51
1.95-2	0.2688	135	0.1838	10810	X-RAY DIFFRACTION	98.86
2-2.07	0.2171	136	0.1729	10780	X-RAY DIFFRACTION	98.78
2.07-2.14	0.1696	158	0.1682	10809	X-RAY DIFFRACTION	99.2
2.14-2.23	0.1851	158	0.1594	10850	X-RAY DIFFRACTION	99.11
2.23-2.33	0.1663	143	0.1515	10802	X-RAY DIFFRACTION	99.29
2.33-2.45	0.2044	151	0.1518	10912	X-RAY DIFFRACTION	99.4
2.45-2.61	0.1801	161	0.1533	10886	X-RAY DIFFRACTION	99.54
2.61-2.81	0.1878	134	0.1558	10878	X-RAY DIFFRACTION	99.62
2.81-3.09	0.1854	135	0.1571	10990	X-RAY DIFFRACTION	99.75
3.09-3.54	0.1878	156	0.1504	10937	X-RAY DIFFRACTION	99.7
3.54-4.46	0.1679	143	0.1348	10977	X-RAY DIFFRACTION	99.42
4.46-48.87	0.1743	126	0.1509	10998	X-RAY DIFFRACTION	98.45

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	3.48361170993	1.79419722917	-0.879838672403	3.58275681251	0.692402427715	2.41969508221	-0.0679108763948	-0.0271081498048	0.372000722788	-0.0744796353748	0.0432079968263	-0.142432081932	-0.562170278444	0.0141396342645	-0.0077729640049	0.250488046389	0.0557940236289	-0.0294768323167	0.129849358787	0.0126762211135	0.239920669116	5.49494641512	37.1890685608	48.8945930505
2	1.52323457406	-1.04591923882	-0.0511218917574	2.16917185884	0.14667362789	0.514404232461	-0.0934509571638	-0.108900035245	0.115393931558	0.14709867145	0.0999174093899	0.115640120589	-0.076645081951	-0.0521690381608	-0.00170896275954	0.133577986452	0.0546679816131	0.0165534706406	0.148161362596	0.0132001312225	0.135896154507	5.50961448888	21.0714973713	50.563241675
3	0.533921410857	-0.0696470639079	-0.477342930273	2.46987125694	1.20763064488	3.02886487751	0.0221014518479	-0.0773541855947	0.1351467487	-0.122772829557	0.116731118424	-0.339751525542	-0.398709969454	0.267934581914	-0.0865486775714	0.186652876271	0.0279469695343	-0.0125837648467	0.158197381496	0.0106105001392	0.258776309248	13.9558380045	33.6125277467	47.7879764025
4	0.91209076923	-1.10439876337	0.124547022645	1.16713989733	-0.0846677622182	-0.0107395322318	-0.252760786921	-0.347043940527	0.23390463045	0.0419991338415	0.213546763326	-0.10467172741	-0.330244084762	-0.0441675661566	0.0103173569759	0.30366593614	0.0980866143934	0.00160806803992	0.20038374874	-0.05116948353	0.173618087245	16.0451051571	24.1976500612	62.3573158899
5	1.61553105673	0.374790694065	-0.120228566838	0.906118463557	0.102923441587	0.967099052904	0.00781565483343	-0.13125829418	0.1077295464	0.210928312648	0.0402406063059	0.148236780635	-0.108336186289	-0.0800792265962	-0.0497225651053	0.175893845273	0.0750192253693	0.0326943570366	0.150277957785	0.0221830143496	0.119655814535	14.1980476921	7.55982492952	63.2319866412
6	0.0234009246045	-0.0741498613328	-0.0922771577843	0.622987669751	0.18119682676	0.400589054936	-0.0235652807933	-0.0157991898494	0.00767999155182	0.0350420599799	0.0354777881522	0.0647254064997	0.00164960188901	-0.0520587595962	-0.0104273023293	0.114512794541	0.0332045836644	0.00771324735206	0.149952015596	0.0201105466743	0.137446489798	13.8385908823	1.21536569945	44.8654702947
7	0.771540554672	0.768258457302	0.777464138509	2.08905062034	1.15359787023	2.92462806682	0.106731654965	-0.0986481280145	-0.108665394436	0.213350196079	-0.00492360008693	0.0687774335777	0.29648646239	-0.340506929135	-0.0469490684314	0.141194003253	0.0202548090135	0.0288018109834	0.166939005727	0.0406600040073	0.153000756156	9.90174805364	-10.4406947099	57.4556803891
8	2.1917881133	-0.584647292826	-1.50554815717	0.281462180423	0.519565073018	4.08543120228	-0.00226152583191	-0.179065706655	-0.320929464147	0.0408001215712	-0.037194811092	-0.24207230744	0.11704039115	0.096372771964	0.0397464203834	0.306590780449	0.0793597144421	-0.0114838846054	0.218222490934	-0.00104096664256	0.238492562597	37.8563026261	-22.3251657505	34.9939030403
9	3.50050576798	1.64614318458	1.11396630009	3.90019652662	-0.265470731297	2.3162331001	-0.0166137693401	0.039649325717	-0.40954667396	-0.120388044308	0.05690401122	-0.0281037365108	0.471791804021	0.0412644980553	-0.0574753129801	0.221232297161	0.0649572615679	0.0152173110319	0.122467383154	0.0324350654566	0.196865258706	41.5380891943	-37.7888146213	51.9891423011
10	1.25861020757	-0.705581481342	0.660384652079	6.40168789947	-0.517315350093	1.28582256385	-0.128872285121	-0.279163992409	-0.0763879979434	0.601271491039	0.0536952055172	-0.139246534706	-0.0395329851987	-0.123349635356	0.0665514296356	0.214632720015	0.0722058737414	-0.0119298582983	0.202339308555	0.0422902896402	0.16254846463	45.8495295121	-30.1192346958	61.6055152278
11	1.63505524453	0.0631760084034	0.116338877949	2.5101208246	0.0714047925521	1.4680194951	-0.0578983554645	0.0334827512784	0.0703629054867	0.0911855629158	0.0710734294201	-0.0403446551807	-0.0277053734149	0.0572336468839	-0.000287022047176	0.100144912459	0.0272759807745	-0.00030468670113	0.0819878941686	0.00719437344538	0.0429678341449	36.8271413216	-9.12438807383	52.8883366958
12	0.395787870533	0.0393373806731	0.398569795363	2.47632625372	-0.357461109521	1.48910547026	-0.0351294501416	0.0435978210465	-0.128769887497	-0.187898276979	0.0127904686128	0.0223563341845	0.222079438339	0.0920848300961	-0.00842664158933	0.15044668275	0.0520091845504	0.00847925810105	0.115957435682	0.0182481778536	0.14288701341	39.4566429566	-27.2630408061	45.7862161245
13	0.136122785799	-0.476191117086	-0.153490002018	2.13078797282	-0.151154865821	0.457830097347	-0.0763927513472	-0.0554347482145	0.12670199393	0.0838039405508	0.156747343615	0.0908251520822	0.188516917899	-0.140123063914	-0.0396646010028	0.34288315732	-0.0212228667838	0.0231400946451	0.277640485832	0.07143152197	0.288195200928	29.4074453971	-40.3092843866	61.0855256929
14	1.01177437288	-0.144230445176	0.58272484952	0.374574525315	0.178924954766	1.52516307189	0.0677793812685	-0.164584878729	-0.106249637387	0.138653898229	0.00855789153295	0.0950463481977	0.0317443373844	-0.205026068353	-0.0773866341936	0.186649286832	0.0187367375238	0.0180120411044	0.151026819316	0.0524251906	0.119653876801	24.5433041054	-15.6381881777	66.264992499
15	1.83605268444	0.684997475205	0.33964296847	1.04556037295	0.0696866215996	0.907260709203	0.011621743732	-0.0260412767854	-0.0994835539137	0.215140063478	0.0410231418764	-0.0324382576467	0.0122974146241	0.0844717305205	-0.0649506811593	0.151752822657	0.0507671867124	-0.0112765676396	0.108748909856	0.0108226404489	0.0950428771922	33.9876189254	-7.17874536363	62.0804106207
16	0.134111786779	-0.00284389834588	-0.170313364124	0.551726964399	-0.0798905343739	0.382622480539	-0.0134140203266	-0.0279944290187	0.0133724924967	0.0389848377441	0.0197159754575	0.0198541343271	-0.0554490467995	-0.0163704364893	-0.0113192237281	0.11716616732	0.0261753627366	-0.0132387977383	0.128093409502	0.008169790383	0.0952416230113	34.5283853969	-1.76507429312	46.9826045046
17	1.23344077261	0.94554473701	-0.844528633136	1.58005103622	-0.570063165558	1.68712349975	0.108625677215	-0.195128676041	0.173173775482	0.179656449132	-0.00674897143079	0.0828802793593	-0.338109678064	0.203600885763	-0.0980890837023	0.16475646378	0.0271925942705	-0.0142647550848	0.119336435903	-0.00917030131276	0.105316327595	35.7982922712	9.54398997015	60.3816299861
18	5.81410668646	2.59001273178	0.111906688146	2.98828700022	-0.0294975707277	1.24877287504	0.234118060205	-0.327051748948	0.251849407281	0.259691842879	-0.213286369261	0.289867645967	-0.152494155871	-0.290817397394	-0.00406377637708	0.311572620588	0.105193523232	0.0411983228415	0.240255566304	0.0605727262426	0.220302671759	13.4716284922	22.2642055493	33.4810300957
19	3.01387823894	-0.737255179671	-0.626981677486	3.54378068927	-0.19682103154	1.51203879729	-0.0152309611932	0.123508480558	0.386202737124	0.0249430789781	-0.023586162807	-0.2845070037	-0.458626299535	0.10513008653	-0.0274480825686	0.289301749332	-0.0782880883712	-0.0301937921757	0.148983594892	0.0382975408822	0.192594104993	47.1472160794	34.1727662651	21.0937464467
20	0.75039147336	0.182755494484	-0.140010183776	2.20563845519	0.0489665814942	1.34390805398	-0.0380845306517	-0.0382550644382	0.122369641502	0.0750723134144	0.0533626680917	-0.0648397253221	-0.260587778605	0.115384742682	-0.0235135071989	0.143778493785	-0.018410759991	-0.0152637841384	0.102293995364	0.0108357448172	0.0891103300352	40.7698104981	20.8750563604	27.7740184
21	0.000364635243425	0.0532503272833	0.0139429964001	2.0695491132	-0.0639343204979	0.450159646788	-0.0271574849289	0.0666381834965	0.16866946676	-0.0950674547434	0.0897951121723	0.136819230027	-0.387792790745	-0.105800341899	-0.0376435060969	0.35525508154	0.018836753505	0.0170028609368	0.198851497133	0.0507158195074	0.195813410939	35.0865582306	32.1891138446	13.4095449344
22	1.16995625505	-0.166727492113	-0.215593327834	0.749275773264	-0.0717145390077	1.17497658962	0.0137916507726	0.141539248108	0.0931086682369	-0.193926942965	0.0201620833456	-0.00488127278138	-0.0872505140122	-0.0416876521794	-0.0242565589629	0.177376940967	-0.0350741802404	0.00545733897063	0.133005041318	0.0225136654439	0.109360212274	35.554570397	8.8223126599	9.84648165337
23	0.0489972745066	0.00301217548562	-0.0288194827147	0.572731883252	-0.264646592013	0.755183769151	-0.0180783814592	0.0196014583245	-0.0113328402014	-0.0281086564918	0.0194486608817	-0.00550573177525	0.00754611422616	-0.000777695324053	-0.00770372773451	0.0974201711774	-0.00388508380576	-0.00205513885645	0.118376773297	0.00377661861035	0.0930204327958	36.4500542143	1.41048254296	28.058272951
24	0.960350802163	-0.581573792879	0.675915494615	1.764265191	-1.1614223065	2.60489858476	0.0673588072941	0.119768453015	-0.0819343349283	-0.224633482438	-0.0191433002273	-0.0356549974665	0.341708956499	0.22869399444	-0.0235335327971	0.163173454344	-0.0100930576628	0.0109041184213	0.142044023019	-0.0184085172371	0.104665159423	40.4784283609	-9.90115900705	15.3098827506
25	4.27294511359	-0.729889749574	-0.778182798545	3.18637907291	-0.324230489567	3.17379432708	0.19432649022	0.42674753676	-0.0663266720982	-0.12899391386	-0.16960340509	0.258780304241	0.212405515557	-0.358421324233	-0.0220901921411	0.298899070681	-0.080134662347	-0.0230910670992	0.268369266144	0.0416857122253	0.192662619903	13.1259957766	-22.6159312039	37.1836039114
26	2.71939352768	0.135521915541	0.732666707011	4.56852607753	0.399702367421	2.66343226681	-0.185195347766	0.268184297927	-0.4689569277	-0.250305201457	0.140410933704	-0.17588520385	0.346156150638	-0.0243517609518	0.0219692052804	0.211158385555	-0.0976345195023	0.0379601326608	0.206559992077	-0.0455982710885	0.254819300631	7.83569798478	-34.9282416685	16.4458248035
27	0.943609167104	1.19282432288	0.00680199486294	2.52861859654	0.105011717034	0.926722505502	-0.059451784209	0.0459358785771	-0.14056310617	0.0295877756386	0.0825775303959	0.0261278110533	0.130129244278	-0.159633117529	-0.00743995248866	0.123458460354	-0.0453817401418	-0.00772262690985	0.16803812505	0.00520013235734	0.145795794091	10.5425478782	-21.7828928344	23.5006180767
28	1.32521335271	2.19447017629	-0.910204271933	4.41489668494	-0.310031623055	1.86363192225	-0.469068496293	0.0605148925244	-0.172385623196	-0.292891244194	0.346539026225	-0.517340430465	0.244614397627	-0.0754406431678	0.115419687107	0.334957686189	-0.00446577547419	0.0999696909841	0.273677268516	-0.0933188858134	0.411349781706	20.8748441288	-39.7483954605	10.5780510975
29	1.60962288496	-0.403699603126	0.131277170533	1.00701225029	-0.0650125336169	0.847486002276	-0.0279463609226	0.169418393231	-0.100854608742	-0.18425446745	0.062906206116	0.0940598266016	0.0872958879621	-0.104139874793	-0.045852803645	0.182120134291	-0.0562084939097	-0.0294101748175	0.167467208816	-0.000558522952936	0.0997080821732	20.1476675428	-9.98546852527	8.72757880492
30	0.00349722248177	-0.00781528676697	-0.10873241345	0.281779557296	0.108496596531	0.363372291162	-0.0140918179507	0.0620979427343	0.0124750200081	-0.0521089564459	0.0491311232774	0.0770266293678	-0.0214432059721	-0.0884855651325	-0.0339442185313	0.109126341135	-0.00583628288013	-0.0252087479742	0.160620733545	0.0228625689133	0.125611332261	15.7519872261	-1.57203807213	25.9185556858
31	0.323629089035	0.265998987014	0.268041093002	0.613558153122	0.236024363673	1.23156169673	0.00600309371642	-0.0043556242112	0.0888938779384	0.00590574545337	0.0633287241044	-0.00418983665097	-0.21567532657	0.0209277986697	-0.0317661658641	0.206197052389	0.00933075792197	0.0166553683703	0.160813757215	0.0147967909294	0.169647036667	25.3624311094	15.5437848309	26.1064283054

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 3 through 40 )	A	A	3 - 40	1 - 38
2	2	chain 'A' and (resid 41 through 125 )	A	A	41 - 125	39 - 123
3	3	chain 'A' and (resid 126 through 165 )	A	A	126 - 165	124 - 163
4	4	chain 'A' and (resid 166 through 194 )	A	A	166 - 194	164 - 192
5	5	chain 'A' and (resid 195 through 277 )	A	A	195 - 277	193 - 275
6	6	chain 'A' and (resid 278 through 334 )	A	A	278 - 334	276 - 332
7	7	chain 'A' and (resid 335 through 378 )	A	A	335 - 378	333 - 363
8	8	chain 'A' and (resid 379 through 405 )	A	A	379 - 405	364 - 390
9	9	chain 'B' and (resid 4 through 40 )	B	J	4 - 40	1 - 37
10	10	chain 'B' and (resid 41 through 67 )	B	J	41 - 67	38 - 64
11	11	chain 'B' and (resid 68 through 92 )	B	J	68 - 92	65 - 89
12	12	chain 'B' and (resid 93 through 149 )	B	J	93 - 149	90 - 146
13	13	chain 'B' and (resid 150 through 177 )	B	J	150 - 177	147 - 174
14	14	chain 'B' and (resid 178 through 218 )	B	J	178 - 218	175 - 215
15	15	chain 'B' and (resid 219 through 277 )	B	J	219 - 277	216 - 274
16	16	chain 'B' and (resid 278 through 334 )	B	J	278 - 334	275 - 331
17	17	chain 'B' and (resid 335 through 377 )	B	J	335 - 377	332 - 362
18	18	chain 'B' and (resid 378 through 405 )	B	J	378 - 405	363 - 390
19	19	chain 'C' and (resid 4 through 67 )	C	R	4 - 67	1 - 64
20	20	chain 'C' and (resid 68 through 149 )	C	R	68 - 149	65 - 146
21	21	chain 'C' and (resid 150 through 189 )	C	R	150 - 189	147 - 186
22	22	chain 'C' and (resid 190 through 277 )	C	R	190 - 277	187 - 274
23	23	chain 'C' and (resid 278 through 334 )	C	R	278 - 334	275 - 331
24	24	chain 'C' and (resid 335 through 377 )	C	R	335 - 377	332 - 362
25	25	chain 'C' and (resid 378 through 405 )	C	R	378 - 405	363 - 390
26	26	chain 'D' and (resid 4 through 57 )	D	Z	4 - 57	1 - 54
27	27	chain 'D' and (resid 58 through 149 )	D	Z	58 - 149	55 - 146
28	28	chain 'D' and (resid 150 through 177 )	D	Z	150 - 177	147 - 174
29	29	chain 'D' and (resid 178 through 277 )	D	Z	178 - 277	175 - 274
30	30	chain 'D' and (resid 278 through 334 )	D	Z	278 - 334	275 - 331
31	31	chain 'D' and (resid 335 through 405 )	D	Z	335 - 405	332 - 388

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