PDB-6vyn: N-terminal domain of mouse surfactant protein B with bound lipid,...

ID or keywords:

Entry

Database: PDB / ID: 6vyn

Title

N-terminal domain of mouse surfactant protein B with bound lipid, wild type

Components

Pulmonary surfactant-associated protein B

Keywords

SURFACTANT PROTEIN / Lipid-binding / Lipid transfer / Saposin-like

Function / homology

Function and homology information

Surfactant metabolism / sphingolipid metabolic process / respiratory gaseous exchange by respiratory system / : / lysosome / extracellular region / membrane / cytoplasm
Similarity search - Function

Biological species

Mus musculus (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.2 Å

Authors

Rapoport, T.A. / Bodnar, N.O.

Funding support

United States, 2items

Citation

Journal: Mol.Cell / Year: 2021
Title: Mechanism of Lamellar Body Formation by Lung Surfactant Protein B.
Authors: Sever, N. / Milicic, G. / Bodnar, N.O. / Wu, X. / Rapoport, T.A.

History

Deposition	Feb 27, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 25, 2020	Provider: repository / Type: Initial release
Revision 1.1	Dec 2, 2020	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.2	Dec 9, 2020	Group: Database references / Category: citation / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.3	Jan 20, 2021	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year
Revision 1.4	Oct 16, 2024	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_entry_details.has_protein_modification / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6vyn.cif.gz	571.5 KB	Display	PDBx/mmCIF format
PDB format	pdb6vyn.ent.gz	434.6 KB	Display	PDB format
PDBx/mmJSON format	6vyn.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6vyn_validation.pdf.gz	3.4 MB	Display	wwPDB validaton report
Full document	6vyn_full_validation.pdf.gz	3.5 MB	Display
Data in XML	6vyn_validation.xml.gz	35.5 KB	Display
Data in CIF	6vyn_validation.cif.gz	44.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vy/6vyn ftp://data.pdbj.org/pub/pdb/validation_reports/vy/6vyn	HTTPS FTP

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Related structure data

Related structure data	6vz0C 6vzdC 6vzeC 6w1bC 7mbkC C: citing same article (ref.)
Similar structure data	3eyc-1 2czt-d 4orw-1 4ory-3 2czu-1 3k8y-d 3i0a-2 4orx-1 6w1b-3 6vzd-1 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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Pulmonary surfactant-associated protein B

B: Pulmonary surfactant-associated protein B

C: Pulmonary surfactant-associated protein B

D: Pulmonary surfactant-associated protein B

F: Pulmonary surfactant-associated protein B

H: Pulmonary surfactant-associated protein B

E: Pulmonary surfactant-associated protein B

G: Pulmonary surfactant-associated protein B

hetero molecules

88.2 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Pulmonary surfactant-associated protein B

E: Pulmonary surfactant-associated protein B

hetero molecules

defined by author&software
Evidence: gel filtration, The dimer binds lipids and is active in lipid transport in vitro.
22 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Pulmonary surfactant-associated protein B

C: Pulmonary surfactant-associated protein B

hetero molecules

defined by author&software
22 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

D: Pulmonary surfactant-associated protein B

F: Pulmonary surfactant-associated protein B

hetero molecules

defined by author&software
22 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

H: Pulmonary surfactant-associated protein B

G: Pulmonary surfactant-associated protein B

hetero molecules

defined by author&software
22 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	93.707, 108.156, 114.741
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

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
7	1
8	1

NCS domain segments:

Ens-ID: 1 / End auth comp-ID: CYS / End label comp-ID: CYS

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	LEU	LEU	(chain 'A' and (resid 8 through 52 or resid 54 through 83))	A	A	8 - 52	8 - 52
1	2	GLN	GLN	(chain 'A' and (resid 8 through 52 or resid 54 through 83))	A	A	54 - 83	54 - 83
2	3	LEU	LEU	(chain 'B' and (resid 8 through 52 or resid 54 through 83))	B	B	8 - 52	8 - 52
2	4	GLN	GLN	(chain 'B' and (resid 8 through 52 or resid 54 through 83))	B	B	54 - 83	54 - 83
3	5	LEU	LEU	(chain 'C' and (resid 8 through 52 or resid 54 through 83))	C	C	8 - 52	8 - 52
3	6	GLN	GLN	(chain 'C' and (resid 8 through 52 or resid 54 through 83))	C	C	54 - 83	54 - 83
4	7	LEU	LEU	(chain 'D' and (resid 8 through 52 or resid 54 through 83))	D	D	8 - 52	8 - 52
4	8	GLN	GLN	(chain 'D' and (resid 8 through 52 or resid 54 through 83))	D	D	54 - 83	54 - 83
5	9	LEU	LEU	(chain 'E' and (resid 8 through 52 or resid 54 through 83))	E	G	8 - 52	8 - 52
5	10	GLN	GLN	(chain 'E' and (resid 8 through 52 or resid 54 through 83))	E	G	54 - 83	54 - 83
6	11	LEU	LEU	(chain 'F' and (resid 8 through 52 or resid 54 through 83))	F	E	8 - 52	8 - 52
6	12	GLN	GLN	(chain 'F' and (resid 8 through 52 or resid 54 through 83))	F	E	54 - 83	54 - 83
7	13	LEU	LEU	(chain 'G' and (resid 8 through 52 or resid 54 through 83))	G	H	8 - 52	8 - 52
7	14	GLN	GLN	(chain 'G' and (resid 8 through 52 or resid 54 through 83))	G	H	54 - 83	54 - 83
8	15	LEU	LEU	(chain 'H' and (resid 8 through 52 or resid 54 through 83))	H	F	8 - 52	8 - 52
8	16	GLN	GLN	(chain 'H' and (resid 8 through 52 or resid 54 through 83))	H	F	54 - 83	54 - 83

#1: Protein	Pulmonary surfactant-associated protein B / SP-B / Pulmonary surfactant-associated proteolipid SPL(Phe) Mass: 9949.576 Da / Num. of mol.: 8 / Fragment: N-terminal residues, 61-146 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Gene: Sftpb, Sftp3 / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta-gami 2 / References: UniProt: P50405
#2: Chemical	ChemComp-RXY / (7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate Mass: 715.981 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₃₉H₇₄NO₈P
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 187 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N
Has protein modification	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: 3.94 Å³/Da / Density % sol: 68.76 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 5.4 Details: 17% PEG3350, 0.1M citrate buffer pH 5.4, 0.15 M NaCl

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 1.7712 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Oct 18, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.7712 Å / Relative weight: 1
Reflection	Resolution: 2.2→78.7 Å / Num. obs: 112655 / % possible obs: 95.15 % / Redundancy: 16 % / B_iso Wilson estimate: 56.5 Å² / CC_1/2: 0.994 / CC star: 0.998 / Net I/σ(I): 24.77
Reflection shell	Resolution: 2.2→2.279 Å / Redundancy: 6.6 % / Mean I/σ(I) obs: 0.42 / Num. unique obs: 7105 / CC_1/2: 0.236 / CC star: 0.618 / % possible all: 61.16

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
Coot		model building
XDS		data processing
PHENIX		phasing
XDS		data reduction
PHENIX		data scaling

Refinement

Method to determine structure:

SAD / Resolution: 2.2→78.7 Å / SU ML: 0.3425 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 30.2068
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.238	3748	3.44 %
R_work	0.2238	105088	-
obs	0.2243	108836	95.15 %

Solvent computation

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

Displacement parameters

B_iso mean: 84.04 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→78.7 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5087	0	588	187	5862

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0156	5954
X-RAY DIFFRACTION	f_angle_d	1.3335	7874
X-RAY DIFFRACTION	f_chiral_restr	0.04	845
X-RAY DIFFRACTION	f_plane_restr	0.0039	939
X-RAY DIFFRACTION	f_dihedral_angle_d	23.2613	2752

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.2-2.23	0.4177	51	0.4407	1891	X-RAY DIFFRACTION	45.72
2.23-2.26	0.5923	100	0.4624	2615	X-RAY DIFFRACTION	63.54
2.26-2.29	0.4036	114	0.4015	3381	X-RAY DIFFRACTION	82.22
2.29-2.32	0.3969	151	0.38	3638	X-RAY DIFFRACTION	91.02
2.32-2.36	0.3384	113	0.3748	4028	X-RAY DIFFRACTION	96.19
2.36-2.39	0.332	137	0.3445	4019	X-RAY DIFFRACTION	98.32
2.39-2.43	0.3477	161	0.3164	3989	X-RAY DIFFRACTION	98.9
2.43-2.47	0.3271	154	0.3133	4082	X-RAY DIFFRACTION	99.2
2.47-2.52	0.3742	117	0.2998	4030	X-RAY DIFFRACTION	99.31
2.52-2.57	0.3045	156	0.2904	4068	X-RAY DIFFRACTION	99.2
2.57-2.62	0.3099	147	0.2777	4050	X-RAY DIFFRACTION	99.55
2.62-2.68	0.2999	139	0.2684	4112	X-RAY DIFFRACTION	99.65
2.68-2.74	0.2716	160	0.2669	4059	X-RAY DIFFRACTION	99.79
2.74-2.81	0.2676	143	0.2559	4084	X-RAY DIFFRACTION	99.72
2.81-2.88	0.2565	143	0.2559	4068	X-RAY DIFFRACTION	99.81
2.88-2.97	0.3385	143	0.2815	4130	X-RAY DIFFRACTION	99.88
2.97-3.06	0.271	161	0.2706	3985	X-RAY DIFFRACTION	99.57
3.06-3.17	0.2734	139	0.2393	4111	X-RAY DIFFRACTION	100
3.17-3.3	0.2193	157	0.2216	4082	X-RAY DIFFRACTION	99.95
3.3-3.45	0.1784	162	0.2165	4094	X-RAY DIFFRACTION	100
3.45-3.63	0.2415	120	0.2212	4105	X-RAY DIFFRACTION	100
3.63-3.86	0.2322	166	0.1983	4069	X-RAY DIFFRACTION	99.88
3.86-4.16	0.221	144	0.1757	4114	X-RAY DIFFRACTION	100
4.16-4.58	0.1649	134	0.1653	4064	X-RAY DIFFRACTION	100
4.58-5.23	0.1742	152	0.1697	4086	X-RAY DIFFRACTION	99.95
5.24-6.6	0.2951	137	0.2485	4098	X-RAY DIFFRACTION	99.6
6.6-78.7	0.2178	147	0.2093	4036	X-RAY DIFFRACTION	98.96

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	3.32290138356	2.16268801967	-0.835326971208	7.21806893014	-0.0932868413608	3.72162188819	0.219801443839	-0.304577428552	-0.163758539377	1.06337123548	-0.226388252587	0.746252331979	0.293167478723	0.0624170248576	0.0458057788171	0.699819914311	0.000371910213817	5.62826156047E-5	0.673486343804	-0.025883819914	0.571515700955	-7.46371959201	49.3107863835	19.7118090573
2	6.17239854895	0.549422807502	-4.23176459835	3.37853717037	1.17887462855	3.76812268697	0.325443284539	-0.273065301922	0.336026958713	0.0333711314856	-0.211990644923	0.284141144072	-1.60545786942	0.902578950683	-0.197974268367	0.778281405498	-0.119565698756	-0.0499644962097	0.631045488618	-0.055406508385	0.665361559244	1.73716273918	61.5400611914	6.35198603776
3	7.64211116165	1.20251364766	1.74446088816	2.12318963902	1.49431110182	5.22929453948	0.3008233992	0.896696092986	-0.0951615027656	-0.254204014701	0.267362653974	-0.103344089813	-0.612759111125	0.148324886838	-0.603984903959	0.540099869342	-0.042178113412	0.0289580010809	0.589104456934	-0.092606694935	0.520804078105	4.29573240176	52.1463936774	-5.93426376641
4	5.40116765792	0.6481937429	-1.60824210157	3.7438100894	-1.16320826689	2.80103892715	-0.0938385819422	-0.0387419854148	0.415568875816	0.0289074717272	0.0920446274825	0.0921453937609	-0.933696586584	-0.104614815593	0.0535392556453	0.667719502972	-0.0127913300193	0.0185449874234	0.587106147027	-0.00691636512604	0.568057266916	-7.70426680103	58.2943403715	3.35076560645
5	4.73852423328	-3.95480432486	-1.09713382439	5.73370296738	0.190924449657	5.27301810633	0.0962214194455	0.00058931765091	-0.268778686594	0.0490088008932	-0.0540137262762	0.438746273073	0.401708806643	-0.185110115773	-0.0843543430117	0.640606200677	-0.0369503764049	0.00742494191096	0.56464614752	-0.0165271817082	0.505708328076	-15.1914133765	43.1816632537	14.7059335143
6	3.53668229814	-1.57623893879	-2.67116292707	2.84326674672	0.759518749881	4.27384759598	-0.124867163515	-0.334501052585	-0.179143308877	-0.14414643992	-0.0246715403791	-0.29695077149	0.46005277035	0.496012181079	0.0301212481485	0.513173888111	-0.0560236114395	-0.0941671454942	0.680449026031	-0.0276711328693	0.514343822492	-17.6552533322	47.6319495031	35.5543435094
7	2.24626256723	0.307201757953	-1.04038374851	1.69075420575	1.02607383936	2.46333087747	-0.0729354701748	0.0439140429202	-0.0462888010413	-0.108059398047	0.130130732231	-0.0869447201699	0.320699781512	-0.0558916483833	-0.0801183230639	0.501961485543	-0.020684119435	-0.0265911413431	0.530365601141	0.0237394071786	0.517237456311	-27.2889356669	47.0205432078	33.8814919599
8	6.21193539094	-2.30914736949	0.883301724589	9.49352449311	-0.735898637619	5.12118206721	0.486776877343	-0.967317913411	0.654722399118	0.608807269841	-0.744850892016	-2.37817698739	-0.217773634125	0.844538401509	0.0451124624568	0.630338013875	-0.134704275375	0.0282162660234	0.814912857335	-0.058786186503	0.721189157973	-11.3293063279	55.0148231371	37.0995479905
9	4.03774530703	5.37688392009	-0.266315862487	9.80851129418	-0.759466731425	3.25823878849	0.0762097154977	0.740075792401	1.26834985396	-0.185248764268	0.569165102437	0.276630604625	-1.01688327925	-0.0656031801511	-0.523360601458	0.995180740881	0.0638667217236	0.0864349339885	0.685770221213	-0.0575123792556	0.72835371066	-29.602570163	62.7499079017	31.8907953539
10	3.92712150423	1.05708933246	0.207527702556	4.59691708155	-2.0332044414	8.11152789144	0.444499050625	-0.238254369374	0.00670534212637	-1.37028661783	-0.21755848861	0.558958939502	0.584227109086	-0.386378040436	-0.0864672147836	0.688881385578	0.0171513421507	-0.0565281305743	0.702915195776	0.0592700296554	0.567638323016	-39.2469811643	50.8537935815	36.0162072687
11	9.74696150423	1.73204465051	-1.11251539538	5.40486054064	0.40094334859	6.02579981389	0.0803884255433	0.689323219606	0.794810134213	0.280094846093	0.3935504792	0.133520042491	-1.01371335346	0.465383631951	-0.378321710877	0.676714944368	-0.0799076554537	-0.000520711359407	0.568487942381	-0.0443160391793	0.597828158529	-28.8002151595	61.4543258754	42.2107859419
12	6.54173073684	-3.05870143578	-0.184973193664	2.41115564569	-0.447788699841	4.81626443095	-0.864846201076	-0.965932719883	0.991255880543	1.20919586297	1.05812539671	-1.42503259908	-0.315820581627	0.725793106518	-0.178207012639	0.81577394196	-0.0426880908082	-0.111772911245	1.07552833516	-0.106687307349	0.848101364138	-12.2128242731	52.567758912	46.5142482041
13	5.1622818647	-0.916351403439	-0.255336586952	5.85955354727	0.108272132073	5.62699408368	-0.0528210031117	-2.10106268918	0.00677921405752	0.95612218052	0.504763526386	1.32895149269	0.10972139532	-1.98420801974	-0.43485343736	0.804709528641	-0.31835499413	-0.211289667764	1.25689225045	0.276524688713	1.25689442602	13.474181072	61.6353344126	40.1419006812
14	7.8536964652	4.77928345114	0.485449407829	8.92963612429	0.98863796674	2.36597064827	-0.116399365295	0.293520136736	-0.585240847796	0.0517990603857	0.845821807947	-0.442402850286	0.983597659905	-0.0785539450071	-0.625694306387	1.18841002982	-0.0710765165819	-0.292132726684	0.840659413902	0.00787494316065	0.795626494739	31.4895451774	55.8587733119	33.1764018963
15	4.10585848715	1.33246133999	0.663706861285	2.43567725751	2.84765346913	8.12526003787	0.499017543237	0.1204732514	-0.95930424085	-1.54752268961	0.232100650523	0.0735090343253	0.602981674669	0.00287044148136	-0.429877681197	0.840500078993	0.0513525329612	-0.0516701352571	0.710647884972	-0.0673202625043	0.594330397288	40.761855497	68.0211539178	36.5666854317
16	4.39294164136	0.028290992884	2.58778945293	5.2549976873	0.466242284791	2.54333721161	0.151903519569	-0.595508215213	-0.757982615071	0.433435511838	0.160554489704	0.667176057351	0.713991718014	-0.983746959849	-0.300540561987	0.667168715389	-0.130583134035	-0.00981871456208	0.994591121808	0.229646494129	0.734511067238	23.8983739476	60.4903367969	46.1406741258
17	3.7360443096	-0.280782514621	-0.151480247143	5.81927655577	0.899038849301	3.80433674762	0.0359985971512	0.55406461603	-0.320719922214	-1.94750238647	0.355208089438	0.687406376364	-0.0509642916886	-0.423475546599	-0.404846043483	0.994489433422	-0.197365389953	-0.332131676538	1.16646781745	0.115733448455	1.20186262503	15.4203065416	63.5465969302	30.946968492
18	9.84576189016	0.275854620027	4.06703409035	3.87774564774	0.993544029357	4.1098238792	0.203965085609	-0.303489890931	1.46943384606	-0.010843073906	-0.38772533186	0.557169589849	-0.373535389486	-0.279581249639	0.0312760063087	0.855621438399	0.112491264906	0.11713725795	0.998943466628	0.0507839906747	0.987655032424	22.6242964473	76.8101574809	45.4998581058
19	5.28837778249	0.0769221974466	-2.5996857563	3.48466931022	-1.86083218379	7.69069928138	0.243625105424	-0.950383853892	0.206120707933	0.112289724632	-0.180375577013	0.882604639874	-1.04532529442	-0.14040438926	0.031880352927	0.673980247967	0.0538215374158	0.018240186003	0.660670754338	0.00224779575144	0.575806155721	36.7224495189	70.8895490213	48.9309549852
20	8.7595916391	1.284674964	2.55885080943	5.49374271971	-0.17066632048	7.67174829086	-0.313376465923	-0.660888587025	0.527488618559	-0.161259020048	0.155862285631	0.396125167249	-0.772800347341	-1.09256616672	0.0304588917714	0.637930657606	0.0300855727822	-0.0601870958395	0.63196075252	0.0627746227148	0.636209367638	27.977470077	77.4564138461	36.4362544647
21	8.36044927632	-1.20644648644	0.162293955259	8.42390344049	1.64447317242	7.00663418762	-0.240513650713	0.937091552364	-0.677809680824	-1.37613290558	0.581046770175	-0.170833137432	-1.34001891932	-0.391513046909	-0.160311690387	1.30929080064	-0.279266340078	-0.179424335862	1.3200243664	-0.00202974301529	0.964918497391	22.6508391762	63.2532610606	24.0812681715
22	1.86215200011	0.803970062935	-0.284285147976	1.90292798691	-0.0797613614115	2.94989194646	-0.0216228799083	-0.284871072912	0.257528085177	1.1795392023	-0.282814103335	0.77903457308	0.058636087034	-1.18889937475	0.343258817127	0.748562467178	0.126574940156	-0.041379808818	1.14806280752	-0.168416042518	1.73183820466	32.2950291157	38.1876383947	29.4056681496
23	8.84516399104	-1.75923976002	-1.26968956724	2.53376555132	-0.719582855244	3.06039783509	-0.145136536409	-1.48738386723	-0.701289147379	0.862973566865	0.0185887731576	0.256179039231	0.453161840065	0.228551340832	0.253822592889	1.05162357943	-0.242445145113	0.246116902455	0.765280189484	0.0433004001161	0.912795005031	46.0480058736	29.0787867661	41.0695773776
24	1.8349902689	1.48453849381	-0.784044064318	6.64930224861	-0.45329308907	4.14577801693	-0.520870630899	-0.639483817902	-0.957892398962	-0.904400049422	0.517339581214	-0.443381927372	1.89140371852	-0.253451833787	0.0147048134794	1.07820852654	-0.139532956883	0.003698123199	0.60034094102	0.0468796546875	0.790373695762	58.3801230077	26.429290202	31.4241764406
25	8.63965690634	0.570178529063	-1.12201669815	4.8628887061	1.41704588013	5.45129441077	-0.328004321293	-0.658008243849	-0.316542767349	0.515247231151	-0.0630127892113	1.64829738183	-0.0533974954155	-0.0437576252765	0.425004837343	0.627162991576	-0.0997531060282	0.0607733801042	0.561813955379	0.00461152386083	0.948661817076	49.1695829772	38.4094635296	37.9550751168
26	3.32138260101	-1.48464131002	-0.14941936156	2.40184841118	-0.605247607276	3.74105259746	-0.209489919661	-0.198817101976	-0.0916340205127	1.32803260987	0.182236987861	1.44226062038	-1.27047589318	-0.272280015853	-0.0425815295186	1.24008466303	0.127743107126	-0.0413683775895	0.808785444367	0.00223584463123	1.60506180633	36.9408336609	45.416360159	25.2134864261
27	4.64763306443	2.70980508481	-0.963821762863	2.21484284553	1.42962877268	6.13071598618	0.0968833781111	-0.302838568827	0.387872822481	1.52641874134	0.111877313917	-0.97014045551	-0.442698676235	1.21280777853	-0.150630399884	0.751121418401	0.0426067035716	-0.0521606233477	0.888700518551	0.00985333224527	0.594862611518	2.08746812621	50.2024644654	20.244307609
28	4.16357645888	0.0229833927934	3.2267775716	5.44014270969	-1.62613724893	3.37431480096	-0.277133630718	0.051923158163	-0.617806707606	0.156989602813	0.0494411695471	-0.484344786509	1.61968514436	0.388322601723	0.0765365884415	0.911592902168	0.0663762223202	0.106480242694	0.664039690643	-0.0175435218448	0.818248697888	-5.26104063421	36.4688641184	6.29326641453
29	4.72256593193	-1.1327123756	-1.12359200836	2.06685756929	-0.423022709042	5.11489346805	0.289109452454	0.0906830721804	-0.311065681406	-0.300151498295	-0.0471241330126	-0.0126974764135	1.01338455038	0.352810317625	-0.18677272136	0.577618994474	-0.0292261572548	0.0224094436857	0.502151111373	-0.0149904946489	0.540597661666	0.278188437813	41.6695888596	0.373401540385
30	4.62560464261	-1.61715061275	0.522375003129	9.17964905511	1.0865202862	7.61572904805	0.101318479423	-0.593808779802	0.315542883787	0.786506317293	0.288004445021	-1.67759091781	0.469143831772	0.420913337643	-0.266696784707	0.779760849124	-0.0208227025906	-0.155594171905	1.02296181117	-0.044007691766	1.06818795637	10.3274284533	54.6329095639	15.9833652806
31	3.40636470615	0.4052625088	0.0712244642442	3.38380504909	-0.231940595785	2.0369808029	-0.21039856469	-0.640094837821	0.178317228181	-0.956441561797	0.0476124733407	0.75674318956	0.792690974978	-0.793534150038	0.289607577109	0.765083174938	-0.183020224137	-0.0588985214018	1.15206288935	-0.285045937709	1.74844767916	31.9987107391	28.1213661431	28.2785238139
32	8.93403568863	2.25322783016	0.892990661408	3.13211275039	-0.794095011012	3.29146901662	-0.0484914391816	0.964895580004	0.230591283087	-1.36079620752	0.2283315073	0.743679398597	0.2948504001	0.147425376962	-0.111921912355	1.10744326178	0.0842629728471	-0.327308479484	0.716525407206	0.0481530622266	1.07149814085	45.1041558192	36.370931965	16.3607280631
33	3.12661270203	-0.385752447852	1.82473481923	7.52957058851	-1.94728014126	6.29711535419	0.0148694400626	0.759811519209	0.558797704853	0.246931341341	-0.498508713288	-0.327846958458	-2.12097015206	-0.32972045587	0.404075527234	1.01095757303	-0.0153872092237	-0.130651638702	0.653181349173	-0.030901983078	0.731787702138	58.405504543	38.193345967	25.0075783217
34	8.79194631725	-1.07558862279	0.782097067323	5.79065695888	1.40402030319	5.73415898366	-0.29241402092	0.928271377444	0.600897511434	-0.286871418645	-0.0398086787787	1.27571963719	0.0948040278699	0.181964886125	0.241598060879	0.616500137556	-0.0632662344371	-0.0477771761468	0.601156599244	-0.0522684111206	0.809089813361	48.1734527507	26.5780398768	19.3989879932
35	2.97869590289	0.275856955603	-0.85675012691	1.64761274954	-0.410381585799	3.96272027561	0.676013259513	0.124706752472	-0.186406524456	0.322580842724	-0.447130007328	0.947392058638	1.77494161428	-1.71529979216	-0.348689315388	1.01523855367	-0.19242715109	0.103087296304	1.13143762791	0.054015322805	1.61913168085	36.3378867847	20.4601085265	33.2738119442

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 7 through 24 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 25 through 41 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 42 through 51 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 52 through 68 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 69 through 85 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 6 through 41 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 42 through 84 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 6 through 24 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 25 through 41 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 42 through 51 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 52 through 68 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 69 through 84 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 7 through 24 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 25 through 41 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 42 through 51 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 52 through 84 )
17	X-RAY DIFFRACTION	17	chain 'F' and (resid 6 through 24 )
18	X-RAY DIFFRACTION	18	chain 'F' and (resid 25 through 41 )
19	X-RAY DIFFRACTION	19	chain 'F' and (resid 42 through 51 )
20	X-RAY DIFFRACTION	20	chain 'F' and (resid 52 through 68 )
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 69 through 84 )
22	X-RAY DIFFRACTION	22	chain 'H' and (resid 7 through 24 )
23	X-RAY DIFFRACTION	23	chain 'H' and (resid 25 through 41 )
24	X-RAY DIFFRACTION	24	chain 'H' and (resid 42 through 51 )
25	X-RAY DIFFRACTION	25	chain 'H' and (resid 52 through 68 )
26	X-RAY DIFFRACTION	26	chain 'H' and (resid 69 through 83 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 6 through 24 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 25 through 41 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 42 through 68 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 69 through 85 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 8 through 24 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 25 through 41 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 42 through 51 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 52 through 68 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 69 through 84 )

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