PDB-6q6x: Structure of Fucosylated D-antimicrobial peptide SB6 in complex w...

ID or keywords:

Entry

Database: PDB / ID: 6q6x

Title

Structure of Fucosylated D-antimicrobial peptide SB6 in complex with the Fucose-binding lectin PA-IIL at 1.525 Angstrom resolution

Components

Fucose-binding lectin
SB6

Keywords

ANTIBIOTIC /

Antimicrobial /

Lectin /

Complex

Function / homology

Function and homology information

single-species biofilm formation /

carbohydrate binding /

metal ion binding
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.525 Å

Authors

Baeriswyl, S. / Stocker, A. / Reymond, J.-L.

Funding support

Switzerland, 1items

Citation

Journal: Acs Chem.Biol. / Year: 2019
Title: X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes.
Authors: Baeriswyl, S. / Gan, B.H. / Siriwardena, T.N. / Visini, R. / Robadey, M. / Javor, S. / Stocker, A. / Darbre, T. / Reymond, J.L.

History

Deposition	Dec 12, 2018	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 20, 2019	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2019	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2	Jul 29, 2020	Group: Data collection / Derived calculations Category: chem_comp / pdbx_struct_conn_angle ...chem_comp / pdbx_struct_conn_angle / struct_conn / struct_conn_type / struct_site / struct_site_gen Item: _chem_comp.type / _pdbx_struct_conn_angle.ptnr1_auth_asym_id ..._chem_comp.type / _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.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.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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.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_type.id Description: Carbohydrate remediation / Provider: repository / Type: Remediation

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6q6x.cif.gz	207 KB	Display	PDBx/mmCIF format
PDB format	pdb6q6x.ent.gz	169.6 KB	Display	PDB format
PDBx/mmJSON format	6q6x.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/q6/6q6x ftp://data.pdbj.org/pub/pdb/validation_reports/q6/6q6x	HTTPS FTP

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Related structure data

Related structure data	6q6wC 6q77C 6q79C 6q85C 6q86C 6q87C 6q8dC 6q8gC 6q8hC 6s5pC C: citing same article (ref.)
Similar structure data	6q79-1 2l08-d 6q79-4 6q6w-d 6q85-1 6q87-d 4ole-2 6q85-3 5e2x-4 5pod-2 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: Fucose-binding lectin

E: SB6

B: Fucose-binding lectin

F: SB6

C: Fucose-binding lectin

G: SB6

D: Fucose-binding lectin

H: SB6

hetero molecules

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

1

A: Fucose-binding lectin

E: SB6

hetero molecules

defined by author
Evidence: mass spectrometry
13.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Fucose-binding lectin

F: SB6

hetero molecules

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

3

C: Fucose-binding lectin

G: SB6

hetero molecules

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

4

D: Fucose-binding lectin

H: SB6

hetero molecules

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

Unit cell

Length a, b, c (Å)	52.474, 59.416, 72.060
Angle α, β, γ (deg.)	90.000, 106.120, 90.000
Int Tables number	4
Space group name H-M	P12₁1

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Protein / Polypeptide(D) / Sugars , 3 types, 12 molecules ABCDEFGH

#1: Protein	Fucose-binding lectin / Fucose-binding lectin II (PA-IIL) / Fucose-binding lectin PA-IIL Mass: 11734.707 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: Fucose-binding lectin PA-IIL Lectin B from Pseudomonas aeruginosa Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) Gene: lecB, C0043_24310, C0044_25260, C0046_23510, CAZ10_21840, CW299_25270, DI492_13230, DT376_00595, PAERUG_E15_London_28_01_14_00983, PAMH19_1713, RW109_RW109_02453 Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria) References: UniProt: A0A069Q9V4, UniProt: Q9HYN5*PLUS
#2: Polypeptide(D)	SB6 Mass: 1431.855 Da / Num. of mol.: 4 / Source method: obtained synthetically / Details: Fucosylated D-antimicrobial peptide SB6 / Source: (synth.) synthetic construct (others)
#4: Sugar	ChemComp-ZDC / 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid Type: D-saccharide / Mass: 206.193 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Formula: C₈H₁₄O₆

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Non-polymers , 3 types, 550 molecules

#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#5: Chemical	ChemComp-NH2 / AMINO GROUP / Amine Mass: 16.023 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: NH₂
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 538 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.05 Å³/Da / Density % sol: 39.97 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 0.1 M HEPES sodium pH 7.5, 2% v/v Polyethylene glycol 400, 2.0 M Ammonium sulfate

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Data collection

Diffraction

Mean temperature: 80 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SLS

/ Beamline: X06DA / Wavelength: 1.00003 Å

Detector

Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Jun 30, 2016

Radiation

Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1.00003 Å / Relative weight: 1

Reflection

Resolution: 1.525→47.509 Å / Num. all: 62803 / Num. obs: 62803 / % possible obs: 96.8 % / Redundancy: 2.8 % / R_pim(I) all: 0.046 / R_rim(I) all: 0.081 / R_sym value: 0.066 / Net I/av σ(I): 10.3 / Net I/σ(I): 13.9 / Num. measured all: 175314

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique obs	R_pim(I) all	R_rim(I) all	R_sym value	Net I/σ(I) obs	% possible all
1.53-1.61	2.6	0.435	1.7	20952	8132	0.317	0.541	0.435	3.2	86.4
1.61-1.71	2.7	0.347	2.2	23751	8767	0.243	0.425	0.347	4.4	98.2
1.71-1.82	2.9	0.23	3.1	24056	8346	0.155	0.278	0.23	6.7	99.3
1.82-1.97	2.9	0.134	5.3	22149	7755	0.09	0.162	0.134	10.3	99.3
1.97-2.16	2.7	0.084	8.5	19409	7082	0.06	0.104	0.084	13.8	98.1
2.16-2.41	2.7	0.06	12	17630	6414	0.043	0.074	0.06	17.7	98.2
2.41-2.78	3	0.05	14.5	17019	5687	0.033	0.06	0.05	21.3	99
2.78-3.41	2.9	0.036	19.8	14001	4814	0.024	0.043	0.036	27	98.6
3.41-4.82	2.7	0.025	25.3	9958	3735	0.018	0.031	0.025	34.5	97.7
4.82-47.509	3.1	0.026	21.9	6389	2071	0.018	0.032	0.026	38.1	97

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

	Highest resolution	Lowest resolution
Rotation	3.83 Å	47.51 Å
Translation	3.83 Å	47.51 Å

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Processing

Software

Name	Version	Classification
XDS		data reduction
SCALA	3.3.22	data scaling
PHASER	2.6.0	phasing
PHENIX		refinement
PDB_EXTRACT	3.24	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.525→47.509 Å / SU ML: 0.15 / Cross valid method: THROUGHOUT / σ(F): 1.09 / Phase error: 18.3 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.182	5572	5 %
R_work	0.1582	105795	-
obs	0.1594	62774	87.41 %

Solvent computation

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

Displacement parameters

B_iso max: 83.94 Å² / B_iso mean: 15.3213 Å² / B_iso min: 5.86 Å²

Refinement step

Cycle: final / Resolution: 1.525→47.509 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3673	0	64	538	4275
B_iso mean	-	-	10.74	29.41	-
Num. residues	-	-	-	-	504

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	3773
X-RAY DIFFRACTION	f_angle_d	0.846	5152
X-RAY DIFFRACTION	f_chiral_restr	0.069	652
X-RAY DIFFRACTION	f_plane_restr	0.004	671
X-RAY DIFFRACTION	f_dihedral_angle_d	5.309	2098

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.5251-1.5424	0.33	115	0.2863	2108	2223	53
1.5424-1.5606	0.3738	171	0.2734	3361	3532	82
1.5606-1.5796	0.2524	166	0.2663	3179	3345	81
1.5796-1.5996	0.2738	177	0.2555	3238	3415	80
1.5996-1.6206	0.2881	184	0.2583	3390	3574	84
1.6206-1.6428	0.2386	181	0.2504	3419	3600	84
1.6428-1.6663	0.2932	172	0.2254	3419	3591	86
1.6663-1.6912	0.2381	193	0.2075	3560	3753	88
1.6912-1.7176	0.2457	181	0.1899	3591	3772	89
1.7176-1.7458	0.2128	193	0.1754	3593	3786	89
1.7458-1.7759	0.1611	180	0.166	3582	3762	89
1.7759-1.8082	0.2293	198	0.1655	3652	3850	90
1.8082-1.8429	0.1932	189	0.1597	3581	3770	90
1.8429-1.8806	0.1638	191	0.1503	3659	3850	90
1.8806-1.9215	0.194	186	0.1487	3589	3775	90
1.9215-1.9661	0.1699	186	0.1383	3664	3850	90
1.9661-2.0153	0.1572	206	0.1284	3630	3836	90
2.0153-2.0698	0.1648	189	0.1381	3573	3762	89
2.0698-2.1307	0.1391	193	0.1356	3587	3780	88
2.1307-2.1995	0.186	180	0.1354	3494	3674	86
2.1995-2.2781	0.1756	197	0.1333	3572	3769	88
2.2781-2.3693	0.1514	181	0.1337	3579	3760	90
2.3693-2.4771	0.2022	200	0.1389	3773	3973	93
2.4771-2.6077	0.1791	193	0.1488	3719	3912	93
2.6077-2.7711	0.1994	197	0.1456	3766	3963	92
2.7711-2.985	0.1845	186	0.148	3652	3838	92
2.985-3.2853	0.1754	198	0.1463	3720	3918	92
3.2853-3.7606	0.1168	192	0.1285	3685	3877	91
3.7606-4.7372	0.1628	192	0.1434	3615	3807	90
4.7372-47.532	0.1581	205	0.1894	3845	4050	95

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	0.488	-0.1438	-0.0721	0.2946	-0.1023	0.3964	0.0045	0.0027	0.0575	0.0021	-0.004	0.0334	-0.0427	-0.0024	-0.01	0.0752	0.002	0.004	0.0855	0.0041	0.0712	-16.675	-4.0335	-19.1102
2	1.2642	0.9349	-1.7362	0.9318	-1.4197	3.4535	0.0795	-0.085	0.1666	0.1001	-0.0426	0.0693	-0.3206	0.0515	-0.0842	0.1151	-0.005	0.0043	0.0927	0.0021	0.1089	-12.8663	2.789	-18.7836
3	5.5484	-2.4458	0.6547	3.5567	1.9151	2.0358	-0.0656	-0.2709	0.1611	0.3511	-0.1231	0.6314	0.0476	-0.1669	0.0026	0.1121	-0.0097	0.0086	0.1412	-0.0337	0.2005	-20.3335	0.1531	-4.7642
4	0.3193	0.0169	0.0685	0.1711	-0.046	0.0118	0.0024	-0.0095	0.0151	-0.0026	0.0134	-0.0005	0.0162	0.0121	-0.0015	0.0738	0.009	0.004	0.0838	-0.0016	0.0651	-8.4757	-8.5776	-16.5677
5	0.6767	0.3298	0.1921	1.8856	0.4699	0.4866	-0.026	0.15	0.0428	-0.1993	-0.0197	0.0331	-0.1202	-0.0847	-0.0043	0.0946	0.0062	-0.0126	0.1116	0.0142	0.111	-42.9647	-6.4128	-28.7948
6	0.8557	-0.7044	0.3553	1.2696	-0.6419	0.9076	-0.1341	0.0404	0.0374	0.2214	0.0956	-0.2197	-0.1	0.058	0.0119	0.0696	-0.0081	-0.0043	0.0843	-0.002	0.0992	-32.7335	-13.1352	-18.1213
7	0.5787	0.3523	-0.1688	0.5806	-0.1783	0.8772	0.0061	0.3165	-0.0188	-0.1371	-0.1201	0.0317	-0.018	0.0757	0.0311	0.1106	-0.0004	-0.0064	0.1486	0.0024	0.1124	-32.1026	-11.4113	-28.8756
8	2.1223	-1.1658	1.5771	3.283	-1.9217	1.7863	-0.0044	0.2557	-0.0215	-0.103	-0.0355	-0.1509	0.0623	0.059	0.0512	0.0706	0.0129	0.0043	0.1441	0.0111	0.1243	-27.8517	-10.477	-26.4522
9	0.8113	-0.2377	0.2703	1.0546	-0.1749	0.6467	0.0036	0.0411	-0.0188	0.1419	0.0358	-0.0165	-0.0414	-0.0185	0.0283	0.0795	0.0087	0.0058	0.0749	-0.0037	0.1105	-30.0864	-12.1671	-16.1947
10	0.6494	-0.7256	0.4595	2.5746	-0.7259	0.9823	0.1533	0.2893	0.0003	-0.4245	-0.2269	-0.0636	0.0335	0.0214	0.0295	0.1377	0.0321	0.0105	0.1361	0.0264	0.1016	-36.985	-8.4453	-30.31
11	3.4117	-0.0158	-1.2923	1.5064	0.6331	2.4285	0.0558	0.1864	-0.1289	-0.0194	0.1221	-0.2499	0.2676	0.3495	-0.0203	0.1349	0.0327	-0.015	0.2035	-0.0662	0.1412	-30.0153	-24.3222	-27.9175
12	0.848	-0.5547	-0.1743	0.7453	0.3005	0.262	0.0405	0.0754	0.0282	0.0731	-0.0534	-0.099	0.0222	-0.0305	-0.0058	0.0709	0.0065	-0.0025	0.0825	-0.0037	0.0927	-45.4696	-10.265	-20.0084
13	0.4243	0.0289	-0.0159	0.472	-0.0733	0.3494	0.0622	0.0235	-0.045	-0.0192	-0.0756	0.0422	0.0192	-0.0222	0.0011	0.0795	0.0025	-0.0065	0.076	-0.0078	0.1073	-38.7934	-16.2128	-18.8942
14	0.6225	0.3563	-0.3352	0.5356	-0.385	0.9223	-0.1344	-0.0297	-0.056	0.1052	0.1244	-0.1182	0.132	0.0284	0.0218	0.123	0.0126	-0.0075	0.0965	0.0141	0.1009	-3.9043	-26.6134	-15.8388
15	0.1983	-0.0402	0.2448	0.6647	-0.652	1.6701	0.0126	0.0018	-0.0557	-0.0392	0.061	0.0455	0.113	0.0039	0.0058	0.0918	-0.0072	-0.0047	0.0881	-0.0003	0.0776	-12.812	-23.9933	-25.4871
16	2.2372	-0.7122	0.8532	0.6157	-0.5566	2.7992	0.0721	-0.0896	-0.3085	-0.0419	0.0695	0.1119	0.2053	0.0039	-0.0886	0.1258	-0.0185	-0.0121	0.1107	0.0028	0.0788	-15.8063	-29.6177	-25.2971
17	0.5307	0.0507	-0.1159	0.1867	0.0144	0.8872	0.0114	0.0316	0.002	-0.0456	0.0515	0.0606	0.0842	-0.0118	-0.0196	0.0851	-0.0073	-0.0078	0.0989	0.0006	0.0726	-17.623	-18.968	-26.425
18	0.1298	-0.1857	0.3061	0.5169	-1.1743	2.6435	-0.0263	0.0248	-0.0464	-0.0926	-0.0259	0.026	0.3493	0.1292	0.0085	0.1365	0.0095	0.0038	0.089	0.0149	0.0852	-7.6192	-29.5139	-21.435
19	0.4676	0.1675	0.3483	0.2564	0.316	0.4223	0.0064	0.0478	-0.0137	0.0002	0.0408	-0.0317	0.0534	0.0165	-0.0032	0.076	0.0025	0.0004	0.0792	-0.001	0.075	-4.3626	-17.9724	-25.7868
20	0.1695	0.0289	-0.0888	0.0709	-0.1406	0.4917	0.0417	-0.0423	-0.0543	0.0003	-0.0537	-0.0042	-0.12	-0.041	0.0007	0.0973	-0.0096	-0.0091	0.0785	0.0062	0.054	-11.3635	-18.7525	-16.3394
21	0.9966	-0.333	0.0572	1.2976	-0.0243	0.5817	-0.0665	-0.0299	-0.1145	0.1041	-0.0076	0.0971	0.0384	-0.1415	-0.0106	0.0825	-0.0049	0.0014	0.0978	0.0175	0.1106	-48.964	-15.6765	-2.4471
22	0.4162	0.2418	0.0859	1.561	-0.4146	0.6024	-0.0089	-0.1162	-0.0291	0.0833	-0.079	-0.114	-0.0546	0.026	-0.0158	0.0863	-0.0016	0.0014	0.0967	-0.0044	0.1025	-38.9298	-6.8849	-2.6326
23	0.82	1.2543	-1.1863	2.6375	-2.4036	2.6015	-0.0484	-0.1224	0.1407	0.0855	0.0312	-0.1428	-0.0966	-0.1727	-0.0072	0.1201	0.0048	-0.0051	0.1245	0.0008	0.1147	-36.2603	-7.3589	2.5352
24	1.3201	0.2291	0.978	3.5063	1.5571	3.1543	-0.0037	0.0794	0.1409	-0.1648	0.0345	-0.1259	-0.1288	0.2052	-0.0051	0.1032	-0.0095	-0.0019	0.1052	0.0024	0.1273	-32.8444	3.5693	-11.4196
25	0.5118	1.421	-0.5724	4.6898	-1.9679	0.8502	0.0349	-0.0145	-0.125	0.1439	-0.0557	-0.2912	0.0243	0.0082	0.0681	0.1112	-0.0044	0.0016	0.1063	0.0099	0.136	-33.9145	-11.6032	-4.2034
26	0.4216	0.2222	0.0068	1.3812	0.1038	0.2547	0.0667	-0.1569	-0.0259	0.2846	-0.0809	0.1095	-0.0487	-0.0303	0.0009	0.1198	0.0009	0.0027	0.1077	0.0158	0.0977	-45.0807	-10.9193	1.6592
27	1.4086	1.631	0.9103	2.0581	1.5351	1.9367	0.0173	-0.1578	0.1647	0.3018	0.0041	0.0808	-0.3015	-0.0712	0.025	0.2063	-0.0211	0.0325	0.1079	-0.0098	0.1074	-43.5674	5.8368	1.67
28	0.2991	0.2487	0.18	0.3865	0.2795	0.2857	0.0242	-0.0188	0.0309	0.1053	-0.0278	-0.0509	0.0321	-0.0414	-0.0015	0.0862	0.0041	0.0046	0.0826	-0.014	0.0903	-46.9447	-6.2077	-10.9806
29	0.1494	-0.1085	0.0636	0.5938	-0.1038	0.1592	0.0338	0.0048	-0.0448	-0.0813	0.0214	-0.0044	0.024	0.0787	-0.0006	0.0987	0.0115	-0.0063	0.0689	-0.0107	0.1018	-40.561	-15.0009	-9.2729

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 56 )	A	1 - 56
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 57 through 69 )	A	57 - 69
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 70 through 74 )	A	70 - 74
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 75 through 114 )	A	75 - 114
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 1 through 12 )	B	1 - 12
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 13 through 25 )	B	13 - 25
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 26 through 34 )	B	26 - 34
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 35 through 42 )	B	35 - 42
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 43 through 56 )	B	43 - 56
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 57 through 68 )	B	57 - 68
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 69 through 74 )	B	69 - 74
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 75 through 95 )	B	75 - 95
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 96 through 114 )	B	96 - 114
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 1 through 12 )	C	1 - 12
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 13 through 34 )	C	13 - 34
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 35 through 42 )	C	35 - 42
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 43 through 56 )	C	43 - 56
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 57 through 69 )	C	57 - 69
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 70 through 104 )	C	70 - 104
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 105 through 114 )	C	105 - 114
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 1 through 12 )	D	1 - 12
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 13 through 34 )	D	13 - 34
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 35 through 42 )	D	35 - 42
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 43 through 47 )	D	43 - 47
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 48 through 56 )	D	48 - 56
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 57 through 69 )	D	57 - 69
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 70 through 74 )	D	70 - 74
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 75 through 104 )	D	75 - 104
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 105 through 114 )	D	105 - 114

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