PDB-6t5z: Crystal structure of an AA10 LPMO from Photorhabdus luminescens

ID or keywords:

Entry

Database: PDB / ID: 6t5z

Title

Crystal structure of an AA10 LPMO from Photorhabdus luminescens

Components

Chitin-binding type-4 domain-containing protein

Keywords

OXIDOREDUCTASE / lytic polysaccharide monooxygenase / copper metalloenzyme /

chitin

Function / homology

Cellulose/chitin-binding protein, N-terminal / Lytic polysaccharide mono-oxygenase, cellulose-degrading / Immunoglobulin E-set / COPPER (II) ION / Chitin-binding type-4 domain-containing protein

Function and homology information

Biological species

Photorhabdus laumondii subsp. laumondii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.6000030918 Å

Authors

Munzone, A. / El Kerdi, B. / Reglier, M. / Royant, A. / Simaan, A.J. / Decroos, C.

Citation

Journal: Febs J. / Year: 2020
Title: Characterization of a bacterial copper-dependent lytic polysaccharide monooxygenase with an unusual second coordination sphere.
Authors: Munzone, A. / El Kerdi, B. / Fanuel, M. / Rogniaux, H. / Ropartz, D. / Reglier, M. / Royant, A. / Simaan, A.J. / Decroos, C.

History

Deposition	Oct 17, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 15, 2020	Provider: repository / Type: Initial release
Revision 1.1	Jan 22, 2020	Group: Derived calculations Category: pdbx_struct_assembly / pdbx_struct_assembly_gen / struct_site_gen Item: _pdbx_struct_assembly.details / _pdbx_struct_assembly.method_details ..._pdbx_struct_assembly.details / _pdbx_struct_assembly.method_details / _pdbx_struct_assembly_gen.asym_id_list / _struct_site_gen.auth_comp_id / _struct_site_gen.auth_seq_id / _struct_site_gen.label_asym_id / _struct_site_gen.label_comp_id / _struct_site_gen.label_seq_id / _struct_site_gen.symmetry
Revision 1.2	Aug 12, 2020	Group: Database references / Derived calculations / Category: citation / pdbx_struct_conn_angle / struct_conn Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr1_symmetry / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry
Revision 1.3	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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6t5z.cif.gz	273.6 KB	Display	PDBx/mmCIF format
PDB format	pdb6t5z.ent.gz	193.9 KB	Display	PDB format
PDBx/mmJSON format	6t5z.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/t5/6t5z ftp://data.pdbj.org/pub/pdb/validation_reports/t5/6t5z	HTTPS FTP

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Related structure data

Related structure data	2bemS S: Starting model for refinement
Similar structure data	5etr-1 3lil-d 3dpf-1 5ett-1 2mu1-d 6ipb-2 6w8z-2 1fl0-d 1sy2-d 1g4k-3 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Chitin-binding type-4 domain-containing protein

B: Chitin-binding type-4 domain-containing protein

C: Chitin-binding type-4 domain-containing protein

hetero molecules

59.2 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Chitin-binding type-4 domain-containing protein

hetero molecules

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

2

B: Chitin-binding type-4 domain-containing protein

hetero molecules

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

3

C: Chitin-binding type-4 domain-containing protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	76.530, 80.390, 90.910
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

#1: Protein	Chitin-binding type-4 domain-containing protein Mass: 19602.881 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Photorhabdus laumondii subsp. laumondii (strain DSM 15139 / CIP 105565 / TT01) (bacteria) Strain: DSM 15139 / CIP 105565 / TT01 / Gene: plu2352 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q7N4I5
#2: Chemical	ChemComp-CU / COPPER (II) ION / Copper Mass: 63.546 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Cu / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 751 / Source method: isolated from a natural source / Formula: H₂O
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: 2.38 Å³/Da / Density % sol: 48.27 %
Crystal grow	Temperature: 294 K / Method: vapor diffusion, sitting drop / pH: 5.6 Details: precipitant: 0.1 M sodium acetate (pH 5.2), 0.7 M 1,6-hexanediol protein solution: holo-PlAA10 (10 mg/mL) in 50 mM MES (pH 6.5), 0.5 mM CuSO4

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.976 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Mar 30, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976 Å / Relative weight: 1
Reflection	Resolution: 1.6→58.55 Å / Num. obs: 72679 / % possible obs: 95.2 % / Redundancy: 3.6 % / B_iso Wilson estimate: 14.6170167548 Å² / CC_1/2: 1 / R_merge(I) obs: 0.078 / Net I/σ(I): 9.5
Reflection shell	Resolution: 1.6→1.657 Å / Redundancy: 3.6 % / R_merge(I) obs: 0.547 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 7343 / CC_1/2: 0.8 / % possible all: 99.7

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Processing

Software

Name	Version	Classification
PHENIX	1.10.1_2155	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2BEM

2bem

Resolution: 1.6000030918→58.5468363761 Å / SU ML: 0.179523023152 / Cross valid method: THROUGHOUT / σ(F): 1.34347860769 / Phase error: 22.3236217765
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.218069528656	3556	5.01728395062 %
R_work	0.188107113498	67319	-
obs	0.189634216194	70875	95.0181657305 %

Solvent computation

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

Displacement parameters

B_iso mean: 19.9297799847 Å²

Refinement step

Cycle: LAST / Resolution: 1.6000030918→58.5468363761 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4126	0	6	751	4883

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.00612783192797	4390
X-RAY DIFFRACTION	f_angle_d	0.880813158622	5989
X-RAY DIFFRACTION	f_chiral_restr	0.0557442998569	611
X-RAY DIFFRACTION	f_plane_restr	0.00532827277765	794
X-RAY DIFFRACTION	f_dihedral_angle_d	14.9887638647	1614

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 (%)
1.6000030918-1.6219	0.274016778742	152	0.248957679527	2784	X-RAY DIFFRACTION	99.8299897994
1.6219-1.6451	0.259494279535	140	0.237030091427	2787	X-RAY DIFFRACTION	99.5239714383
1.6451-1.6697	0.253763797044	153	0.235508448316	2776	X-RAY DIFFRACTION	99.5242949371
1.6697-1.6957	0.275777498202	146	0.231283887888	2805	X-RAY DIFFRACTION	99.4607347489
1.6957-1.7235	0.306212354888	139	0.25158364593	2776	X-RAY DIFFRACTION	99.556010929
1.7235-1.7533	0.244250482416	153	0.218801095904	2799	X-RAY DIFFRACTION	99.1269308261
1.7533-1.7852	0.222498019541	143	0.209158510875	2780	X-RAY DIFFRACTION	99.2866847826
1.7852-1.8195	0.261426604357	142	0.217636481194	2822	X-RAY DIFFRACTION	99.4297215699
1.8195-1.8566	0.271574226124	178	0.202447992058	2745	X-RAY DIFFRACTION	99.659052165
1.8566-1.897	0.31073974196	119	0.26596005997	2776	X-RAY DIFFRACTION	98.4024473148
1.897-1.9411	0.446219537418	114	0.424348787235	2043	X-RAY DIFFRACTION	73.2925586137
1.9411-1.9897	0.251896628596	142	0.226326037872	2753	X-RAY DIFFRACTION	97.2128945601
1.9897-2.0435	0.193353152465	152	0.185072429915	2785	X-RAY DIFFRACTION	99.4581781239
2.0435-2.1036	0.356958082001	130	0.29788764658	2432	X-RAY DIFFRACTION	86.2335913834
2.1036-2.1715	0.205123216325	153	0.168296794368	2820	X-RAY DIFFRACTION	99.000999001
2.1715-2.2491	0.187300677826	124	0.170606308649	2260	X-RAY DIFFRACTION	96.7925294356
2.2491-2.3392	0.202368507102	101	0.161069324478	2091	X-RAY DIFFRACTION	95.6369982548
2.3392-2.4456	0.194695342984	152	0.16170928052	2794	X-RAY DIFFRACTION	99.3591905565
2.4456-2.5746	0.198276061152	146	0.161440822134	2838	X-RAY DIFFRACTION	99.4335221593
2.5746-2.7359	0.187514582829	147	0.179125103254	2762	X-RAY DIFFRACTION	97.2259358289
2.7359-2.9471	0.212375562897	146	0.163827860331	2815	X-RAY DIFFRACTION	98.4702361157
2.9471-3.2437	0.190609624836	149	0.1691945922	2800	X-RAY DIFFRACTION	97.7137176938
3.2437-3.713	0.199823125777	131	0.156660254646	2554	X-RAY DIFFRACTION	88.3223684211
3.713-4.6777	0.163341127673	141	0.135232117388	2696	X-RAY DIFFRACTION	92.2601626016
4.6777-58.5468363761	0.181663875902	163	0.172140997024	3026	X-RAY DIFFRACTION	99.2839352428

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	0.708526563613	0.362055978579	0.0110864048612	0.73741386412	-0.193478154453	1.09402788519	-0.033265749983	-0.0823083418476	0.0204356628525	0.0241582417153	0.0140406063451	0.0356124189913	0.0090855597002	-0.0476087614169	0.00446108081459	0.134275750071	-0.00462699310529	0.00165239709386	0.168657812493	-0.01620447086	0.147787431276	-9.99919742677	-2.19927082922	-37.0888946263
2	5.606087722	1.22202815099	-0.288785656478	3.80625881646	-0.72048630023	3.63325075054	-0.036173187517	0.256928972784	-0.049371615192	-0.238364125533	0.0744008606215	0.224258443733	0.175197047189	-0.302033494791	-0.0441483343916	0.172056484163	-0.001721048027	-0.0217430895961	0.199366542403	-0.00127214881516	0.148759541184	-7.94711510299	-2.28693832833	-47.0750437722
3	0.68491298806	0.118266119831	0.0801289639222	0.950009919818	0.388654043439	3.03850188977	-0.0229343766723	-0.0139905544316	-0.0655853677649	0.107631015691	-0.01805673005	0.00359144861603	0.267794041341	0.130603448297	0.0274874912709	0.121499289294	0.00697037679754	-0.00448324619565	0.149734827602	-0.00661030602264	0.13463576385	-1.15811673236	-5.4489100388	-32.1593746638
4	0.0652812156907	0.287382542287	0.0351955293188	1.27515954644	0.701609293545	2.06395343235	0.0264981018641	-0.0636451633888	0.0344624383075	0.104245082168	-0.00539771718514	-0.192909010129	0.0652521862291	0.305611123679	-0.0229669020611	0.12395298335	-0.00924500426453	-0.00420425238674	0.190796454321	-0.0114611191828	0.151900667988	5.57941329719	0.44466093529	-30.8757504156
5	2.56716745078	-1.27881045211	0.110474257581	3.30981516116	-0.338058964364	2.32224508412	0.0317427531994	0.240880731843	-0.0124607633448	-0.00778410624908	-0.0114953887349	0.0960460877034	-0.200998950627	0.0165179850269	-0.00462514529134	0.123621519419	-0.016357633662	0.011736803556	0.14059795202	-0.00331239693025	0.115828347206	0.154919597225	4.08452981511	-42.0702905933
6	0.482215621331	0.274134949693	-0.109511770433	1.76782980665	-0.00980008379982	1.24716120775	0.073121736052	0.0332840198935	-0.0314105641111	0.0194853158542	-0.0856146564114	0.0489081487139	0.0290173941013	-0.0826387803609	0.00237930385787	0.120616199318	-0.00541537303535	-0.00585491678436	0.180921986015	-0.0098338661932	0.14131191634	-12.9866709728	0.280525546574	-28.5414774666
7	1.92622633595	-0.191863611666	-1.14453368765	1.53238053535	-0.353910424299	4.20412576701	0.132780271993	-0.146491624331	0.224867616854	0.00623104429177	0.0181547913015	-0.0878346500322	-0.387301370676	0.0477657546481	-0.151893394832	0.159783753888	-0.0234798268945	0.00579938109958	0.146666413013	-0.0136570922663	0.160781115309	1.03645383282	13.0801807226	-30.7519104122
8	1.47502023487	0.0675536389653	-0.0678247078664	4.21089997634	0.0361468843312	0.782970846124	-0.0986841132138	-0.171753857665	-0.196922938674	0.209758797559	0.159314304346	0.249630890436	0.171049664206	-0.1853951017	-0.0507218756524	0.167119376004	-0.037222968055	0.0120110634663	0.221004534719	0.00576860088593	0.158313681154	-13.7160390455	-3.16979459782	-19.307449343
9	2.42598728126	1.36699788128	-0.25985824484	5.08085408256	0.148512370964	2.16854145319	0.187287468175	0.0130159166227	0.193502994222	0.109264535663	-0.18149163832	0.323498283089	-0.176590454496	-0.203376368248	-0.024428956156	0.116978738808	0.0301090663664	-0.0158029676259	0.160777433493	-0.00834085316906	0.147470590057	-15.2143957417	9.05117377433	-28.0055871497
10	0.738017463843	0.521189363001	-0.307090985967	0.842421501286	-0.252278228623	2.27060309503	0.0410982788012	0.00112688523164	-0.00635162395854	0.105094321198	0.0472971407508	0.0881494107954	-0.151655327552	-0.0984784419027	-0.0750338085882	0.0907858070732	0.00654262017854	0.00797316831016	0.121720641968	-0.00927628016261	0.110980245887	-6.84477482661	3.38350525191	-30.0330284487
11	1.01681764204	0.531654790333	-0.241743892968	0.723414023596	0.250220582503	0.812898106858	0.04037733893	-0.150358059748	0.0231008629674	-0.0616368968333	-0.0403172275688	0.0261626900943	-0.0791869076114	-0.0545622306633	0.00606758776108	0.136999768979	0.00561793562085	0.00846336153637	0.157633420176	0.0112012823937	0.135620274849	-9.10609756189	19.7223203097	-6.92787103811
12	2.00739703775	-0.901899721047	0.604280828092	8.20621202126	2.97850732907	4.51606162116	0.0936700223214	0.212377966614	0.140133442843	-0.822515787386	-0.181669325036	-0.0222468902015	-0.451412110369	0.0712125338337	0.0908747474814	0.188847103909	0.0220986176331	-0.0113102306395	0.195904160475	0.0183090710396	0.136669585046	-11.0600212369	17.908049558	-17.0307758123
13	0.78545337452	-0.536293310374	-0.0124484196192	1.20207032728	-0.014870697207	2.26914219162	0.00134707252421	0.00799148438702	-0.0939663280465	0.0608510093801	-0.119574005712	0.0966298057746	0.188907628965	-0.405098054012	0.0716687916863	0.126249928942	-0.0509907249137	0.024834875695	0.195918364805	-0.0214300617025	0.129901704889	-15.7559345528	10.1915539487	-1.27127108225
14	0.475155082662	0.659090530043	0.0233379038211	1.81020937801	0.993244375563	1.9931792994	0.113480366606	-0.0105825265333	0.0308274528431	0.0598835515738	-0.0606424521185	-0.0382815567333	-0.0152844498184	0.0138247397524	-0.0506956898895	0.120401405142	-0.00938237367187	0.000280177346172	0.153954652868	0.00109440338827	0.139509965914	-4.47663316407	14.8819212756	-7.08690315421
15	3.38136263338	-1.31464208099	-0.785177728907	2.13461495087	0.499938857181	1.09939696087	0.123409504893	-0.0286879803182	0.302149171997	-0.0245052683425	-0.0136731479783	-0.096424884112	-0.0696983687347	-0.169001656444	-0.115643780871	0.194640921995	-0.0254235757004	0.0244088701478	0.159959479096	0.0163353691067	0.131324745259	-10.3992859043	20.3757470555	6.06792993497
16	6.00647829966	1.12337009863	1.23134464815	4.39909965707	1.16346568021	4.46321959835	0.146080812263	0.174529372575	-0.31735901069	-0.113262657547	-0.104048054059	-0.332314373824	0.434965522957	0.229976918886	-0.0441187100825	0.193242378449	0.0031920926565	-0.00286390011261	0.143325997975	-0.000727801158996	0.156249198399	0.254683033326	1.11998664218	-5.10773121088
17	1.43120892996	1.17096748283	0.745562482577	1.96550824933	2.45276179467	5.45183586485	0.0310612380001	0.117357151676	-0.0226131571551	0.388147848344	0.0192742843287	-0.0858077995694	0.423808877718	0.0586196747792	-0.0540843638798	0.219564411897	-0.017229304429	-0.00366353979485	0.127242098272	0.01709815094	0.136906794412	-3.37822091695	3.59455966516	3.25513107245
18	5.2913955515	-2.20012378388	-0.239324580077	2.58219334944	-0.469613440157	1.22894038591	-0.033448871669	-0.752507914389	0.409191457682	0.149090276633	0.12953925593	-0.113646051809	-0.303221692258	0.0213508994801	-0.0603280035648	0.211303989298	-0.0279941677743	0.011164383159	0.206063640856	-0.0397806942418	0.169564040869	-7.70506912359	24.1177792026	10.3584594851
19	1.98468930044	-1.54608023506	0.386187597253	4.07442962194	-0.277704542881	1.57958794827	-0.0746963603251	-0.000157152128473	0.100560236481	0.312652932865	0.0548338140905	-0.353862584024	-0.0311816087479	0.17907834183	0.00824187073871	0.116216765964	-0.0500882708748	0.0067842064825	0.204578963288	0.0284372100616	0.185956144603	3.31408916815	18.545432027	1.80323392667
20	0.170784940985	-0.363231067429	0.19417266654	1.02826484564	0.473771891531	2.11401256769	-0.0111214911488	-0.0901062401187	0.0559579575124	0.135996849809	0.0631606843348	-0.026958687505	0.0906789589251	0.0699894995139	-0.0447443142408	0.112687862591	-0.0236534430298	-0.00425309328796	0.124826920184	0.000880068764899	0.115222593513	-6.21682725433	14.4286003307	0.385432473626
21	0.963546324053	-0.0489590225846	0.125450620987	1.19744999593	-0.323972716061	1.838710564	-0.0607008369162	0.083272748721	-0.0280367311707	-0.177077235052	0.0118944628306	0.0621583358288	0.00326397648045	0.227347803785	0.057756060616	0.133034038261	-0.025727270527	0.00057382688809	0.127168983082	0.0188938004845	0.120386263585	9.6664831437	7.66945492036	-67.5002456186
22	4.99973684311	-3.35578582743	0.907483534959	3.9063986859	-1.17715606851	1.20978461967	0.0642194261214	0.355637422628	0.0323136786926	-0.496427493169	-0.155289967668	-0.20268224322	0.231551324946	0.22318952935	0.0946403791415	0.249968751594	-0.0319269338769	0.0426833732974	0.26249958527	-0.0259208827936	0.178305413844	9.65763375558	9.47824873486	-77.543537706
23	1.57792648952	-0.1523953233	-1.9350743891	0.247032363702	-0.392005109541	3.96113376909	0.0933445922569	-0.164257708994	0.0908954133279	-0.121535609115	0.0341020973373	-0.0854591265438	-0.508219262828	0.530716115426	-0.160653213948	0.212904318448	-0.0671747601638	0.00372554087996	0.20076921204	0.0223243213763	0.168424133048	11.6416435295	17.5157865368	-66.9618893412
24	7.90171682278	1.35710538633	0.632225075616	1.42151971383	0.950969608457	6.30606477821	0.0478582876031	-0.14665938606	0.0555863914851	0.27011735301	-0.0153982196244	0.0754173319781	-0.784630630705	-0.347362040793	0.00539203927975	0.204921261227	0.0225388316822	0.0119785339597	0.131646933959	-0.0124956130522	0.130906985686	-0.921339280558	18.1581860811	-54.2867071868
25	0.82419894832	0.133618793275	0.0708182575137	0.993046928533	-0.582894529107	2.60147050592	-0.051366588173	0.0944985799482	-0.0117699018051	-0.0188149935716	0.0628412588127	-0.0160839216668	0.0231069811882	-0.0543075045769	-0.0144339560734	0.125668333439	-0.0126108941345	0.000960233666627	0.126660424335	-0.00541291190447	0.119728265351	2.07587814225	9.2327043063	-63.844834378
26	2.14580555116	-0.655884033114	0.796433289733	5.11930844742	-2.27765354357	4.95416380162	-0.101203515415	-0.0517640275932	-0.0977157440916	0.288680875246	0.321558465245	0.458264482658	0.179788495859	-0.705057949218	-0.178172434451	0.140537296438	-0.00964240351342	0.0195947680662	0.203247971275	-0.00305151818115	0.124147259555	-7.08452857117	11.3914906328	-57.4172368063
27	3.97863560849	0.591261858844	-0.828346629012	2.64428183684	-0.0443334266534	1.40395112471	0.08050533897	-0.40909940984	-0.135805207807	0.407989753406	-0.224019837621	-0.394345428116	-0.0402906452921	0.234371266707	0.137662037775	0.172475950572	-0.0249360337633	-0.0495768786187	0.204050767212	0.0466236545311	0.176391060602	12.1956954003	4.974413287	-50.1613443935
28	5.96042664992	0.595729389981	1.29847235913	2.25182078663	-0.165504996781	2.66837342263	0.0480672030674	-0.0815865908172	-0.402770540272	-0.201972769448	0.0873321243681	-0.0687333532439	0.517780712735	-0.11704651825	-0.122249811426	0.244490131124	-0.0391900472808	0.00274325187794	0.110096315853	-0.0011494898241	0.1454328821	1.28107456658	-2.30525135771	-58.178054842
29	1.10025837324	-0.348139528387	-0.537123229366	0.804140059772	-0.82248467524	1.71101601708	0.0547565194947	-0.0901117635821	-0.0664925367477	0.045935516866	0.00656145122907	-0.0173452248971	0.106589868613	-0.135404970935	-0.0507357691515	0.111227852982	-0.0071840955516	0.0052877793281	0.105462050046	0.0165983631561	0.0966238854405	3.45438944688	8.2421325023	-60.2223914131

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 26 through 39 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 40 through 50 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 51 through 68 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 69 through 81 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 82 through 97 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 98 through 124 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 125 through 144 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 145 through 157 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 158 through 170 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 171 through 199 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 26 through 39 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 40 through 50 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 51 through 81 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 82 through 111 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 112 through 124 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 125 through 134 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 135 through 144 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 145 through 157 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 158 through 170 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 171 through 199 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 26 through 39 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 40 through 50 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 51 through 63 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 64 through 73 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 74 through 134 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 135 through 144 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 145 through 157 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 158 through 170 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 171 through 199 )

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