PDB-6o38: Structure of a chaperone-substrate complex

ID or keywords:

Entry

Database: PDB / ID: 6o38

Title

Structure of a chaperone-substrate complex

Components

Acinetobacter secreted protease CpaA
Type II secretion chaperone CpaB

Keywords

SUGAR BINDING PROTEIN / Metalloprotease / chaperone / complex / Type II secretion

Function / homology

Metallo-peptidase family M12B Reprolysin-like / : / Metalloprotease StcE, beta-sandwich domain / Metallopeptidase, catalytic domain superfamily / metallopeptidase activity / metal ion binding / Uncharacterized protein / Acinetobacter secreted protease CpaA

Function and homology information

Biological species

Acinetobacter nosocomialis M2 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.595 Å

Authors

Urusova, D.V. / Tolia, N.H.

Citation

Journal: J.Biol.Chem. / Year: 2019
Title: The structure ofAcinetobacter-secreted protease CpaA complexed with its chaperone CpaB reveals a novel mode of a T2SS chaperone-substrate interaction.
Authors: Urusova, D.V. / Kinsella, R.L. / Salinas, N.D. / Haurat, M.F. / Feldman, M.F. / Tolia, N.H.

History

Deposition	Feb 26, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 24, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jul 31, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed ..._citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	Sep 25, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _citation_author.identifier_ORCID
Revision 1.3	Oct 16, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6o38.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb6o38.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	6o38.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6o38_validation.pdf.gz	551.3 KB	Display	wwPDB validaton report
Full document	6o38_full_validation.pdf.gz	594.1 KB	Display
Data in XML	6o38_validation.xml.gz	151.4 KB	Display
Data in CIF	6o38_validation.cif.gz	193.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/o3/6o38 ftp://data.pdbj.org/pub/pdb/validation_reports/o3/6o38	HTTPS FTP

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Related structure data

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Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#32 - Aug 2002 Chaperones similarity (1) #28 - Apr 2002 Anthrax Toxin similarity (1) #237 - Sep 2019 Nanodiscs and HDL similarity (1) #44 - Aug 2003 Calmodulin similarity (1)

Deposited unit

A: Acinetobacter secreted protease CpaA

B: Acinetobacter secreted protease CpaA

C: Acinetobacter secreted protease CpaA

D: Acinetobacter secreted protease CpaA

E: Acinetobacter secreted protease CpaA

F: Acinetobacter secreted protease CpaA

G: Type II secretion chaperone CpaB

H: Type II secretion chaperone CpaB

K: Type II secretion chaperone CpaB

L: Type II secretion chaperone CpaB

M: Type II secretion chaperone CpaB

N: Type II secretion chaperone CpaB

hetero molecules

507 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Acinetobacter secreted protease CpaA

G: Type II secretion chaperone CpaB

hetero molecules

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

2

B: Acinetobacter secreted protease CpaA

H: Type II secretion chaperone CpaB

hetero molecules

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

3

C: Acinetobacter secreted protease CpaA

K: Type II secretion chaperone CpaB

hetero molecules

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

4

D: Acinetobacter secreted protease CpaA

L: Type II secretion chaperone CpaB

hetero molecules

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

5

E: Acinetobacter secreted protease CpaA

M: Type II secretion chaperone CpaB

hetero molecules

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

6

F: Acinetobacter secreted protease CpaA

N: Type II secretion chaperone CpaB

hetero molecules

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

Unit cell

Length a, b, c (Å)	110.747, 118.489, 129.583
Angle α, β, γ (deg.)	108.94, 103.97, 100.10
Int Tables number	1
Space group name H-M	P1

#1: Protein	Acinetobacter secreted protease CpaA Mass: 63525.223 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Acinetobacter nosocomialis M2 (bacteria) Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A5H1ZR49*PLUS
#2: Protein	Type II secretion chaperone CpaB Mass: 20622.203 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Acinetobacter nosocomialis M2 (bacteria) Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A2T7FJI6*PLUS
#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Zn
#4: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: SO₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 293 / Source method: isolated from a natural source / Formula: H₂O
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: 2.97 Å³/Da / Density % sol: 58.6 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: 1.28 M magnesium sulfate, 0.1 M MES buffer, pH 6.5

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 0.979 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jun 22, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.979 Å / Relative weight: 1
Reflection	Resolution: 2.595→50 Å / Num. obs: 173168 / % possible obs: 96.8 % / Redundancy: 3.5 % / CC_1/2: 0.99 / R_pim(I) all: 0.04 / Net I/σ(I): 16.7
Reflection shell	Resolution: 2.6→2.64 Å / Redundancy: 3.5 % / Mean I/σ(I) obs: 1.26 / Num. unique obs: 8646 / CC_1/2: 0.96 / R_pim(I) all: 0.59 / % possible all: 96

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Processing

Software

Name	Version	Classification
PHENIX	(1.14_3260: ???)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
MLPHARE		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.595→35.788 Å / SU ML: 0.33 / Cross valid method: FREE R-VALUE / σ(F): 1.15 / Phase error: 27.2 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2399	7917	4.93 %
R_work	0.2247	-	-
obs	0.2255	160739	89.45 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.595→35.788 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	31899	0	116	293	32308

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	32636
X-RAY DIFFRACTION	f_angle_d	0.465	44432
X-RAY DIFFRACTION	f_dihedral_angle_d	11.72	19372
X-RAY DIFFRACTION	f_chiral_restr	0.043	5049
X-RAY DIFFRACTION	f_plane_restr	0.003	5722

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 (%)
2.5954-2.6249	0.3044	122	0.3182	1964	X-RAY DIFFRACTION	34
2.6249-2.6558	0.3487	143	0.3207	2847	X-RAY DIFFRACTION	50
2.6558-2.6882	0.377	176	0.3118	3172	X-RAY DIFFRACTION	56
2.6882-2.7222	0.3651	196	0.3169	3633	X-RAY DIFFRACTION	64
2.7222-2.758	0.3282	192	0.3134	4323	X-RAY DIFFRACTION	75
2.758-2.7958	0.3287	234	0.3114	4911	X-RAY DIFFRACTION	86
2.7958-2.8357	0.348	279	0.309	5206	X-RAY DIFFRACTION	91
2.8357-2.878	0.3242	255	0.3064	5286	X-RAY DIFFRACTION	93
2.878-2.923	0.3123	283	0.3045	5406	X-RAY DIFFRACTION	96
2.923-2.9709	0.3119	286	0.2972	5486	X-RAY DIFFRACTION	96
2.9709-3.0221	0.292	263	0.2905	5436	X-RAY DIFFRACTION	96
3.0221-3.077	0.3126	281	0.284	5513	X-RAY DIFFRACTION	96
3.077-3.1361	0.3259	277	0.2918	5436	X-RAY DIFFRACTION	96
3.1361-3.2001	0.3105	280	0.2849	5495	X-RAY DIFFRACTION	96
3.2001-3.2696	0.2861	292	0.2706	5571	X-RAY DIFFRACTION	98
3.2696-3.3456	0.2723	269	0.2612	5548	X-RAY DIFFRACTION	98
3.3456-3.4292	0.2514	244	0.2424	5615	X-RAY DIFFRACTION	98
3.4292-3.5219	0.247	290	0.2418	5563	X-RAY DIFFRACTION	97
3.5219-3.6254	0.2592	321	0.235	5484	X-RAY DIFFRACTION	97
3.6254-3.7423	0.2213	292	0.2188	5548	X-RAY DIFFRACTION	98
3.7423-3.8759	0.209	301	0.2045	5550	X-RAY DIFFRACTION	98
3.8759-4.0309	0.2136	296	0.2059	5515	X-RAY DIFFRACTION	97
4.0309-4.2141	0.216	323	0.1989	5553	X-RAY DIFFRACTION	97
4.2141-4.4359	0.1989	256	0.1815	5558	X-RAY DIFFRACTION	97
4.4359-4.7132	0.2098	292	0.1691	5536	X-RAY DIFFRACTION	97
4.7132-5.0762	0.1794	306	0.1722	5505	X-RAY DIFFRACTION	97
5.0762-5.5853	0.2036	295	0.1856	5548	X-RAY DIFFRACTION	97
5.5853-6.3896	0.2022	278	0.1951	5548	X-RAY DIFFRACTION	97
6.3896-8.0351	0.1958	266	0.1893	5527	X-RAY DIFFRACTION	97
8.0351-35.7915	0.2033	329	0.189	5539	X-RAY DIFFRACTION	98

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	3.9883	-1.306	1.6882	4.9747	-1.3583	3.6222	0.2841	-0.1934	-0.2448	0.584	-0.2478	-0.0187	-0.2773	0.96	-0.0184	0.6418	-0.045	-0.047	0.9599	0.249	0.4561	82.2382	-41.4399	147.2985
2	1.2416	-0.0918	0.2547	0.9745	0.2754	1.452	0.1268	-0.3566	-0.2024	0.2188	-0.0857	-0.1159	0.0663	0.1945	-0.0407	0.2685	-0.08	-0.0344	0.4268	0.1744	0.3495	76.76	-28.7508	115.9173
3	1.5281	0.1425	0.5291	1.3782	0.5239	1.8319	0.2012	-0.2454	-0.756	0.186	0.0519	-0.2556	0.6982	0.2901	-0.2408	0.4894	0.0577	-0.1319	0.4623	0.1797	0.8117	81.42	-56.7901	104.6157
4	0.4438	-0.651	-0.4529	2.3913	1.4503	5.2933	0.008	-0.0049	-0.0524	-0.295	-0.0195	-0.2651	0.0015	0.6768	0.0722	0.2577	0.0317	0.0062	0.4238	0.1479	0.593	84.1304	-40.9437	101.4753
5	4.5406	-1.0367	2.3034	2.0103	0.7933	8.7821	-0.0053	-0.1744	0.5944	-0.1431	0.0691	0.2878	-0.8626	-0.6388	-0.1068	0.4173	0.0522	0.0941	0.3344	0.035	0.7169	104.3258	36.8287	89.0114
6	3.4563	1.3627	-0.3748	3.3788	0.7111	2.6451	0.017	0.235	0.1463	-0.2737	0.0632	-0.5173	-0.146	0.4657	-0.0854	0.268	-0.069	0.0352	0.4099	0.0593	0.5151	112.2565	15.0975	79.99
7	3.2177	1.3898	-0.3231	1.9919	0.1078	1.2318	-0.0646	0.2502	0.0448	-0.2408	0.1475	-0.1845	0.0073	-0.1487	0.0022	0.2395	-0.07	0.0234	0.349	0.0611	0.4372	100.8258	9.903	82.5969
8	1.2489	0.1583	-0.4381	0.6813	-0.0477	1.9159	0.0471	-0.1019	0.153	0.1207	0.0018	0.0034	-0.199	0.0567	-0.0352	0.2747	-0.0481	-0.0363	0.27	0.0284	0.3174	76.362	6.3068	101.2665
9	1.4721	0.0164	-0.7164	1.1765	0.2015	2.3002	0.1571	-0.5709	0.3082	0.6342	-0.1	-0.3077	-0.1781	0.4799	-0.028	0.55	-0.1699	-0.1153	0.622	-0.0356	0.4202	90.7124	9.2902	124.2827
10	2.7545	0.7776	-1.1805	2.3269	-0.7457	5.6898	0.1321	-0.1677	-0.0809	0.3502	-0.0544	-0.0931	0.3101	0.1248	0.0677	0.3209	-0.0944	-0.102	0.3323	0.0503	0.3062	88.6496	-0.7186	110.3459
11	2.2349	-0.8026	2.0157	1.4139	-2.0455	5.1446	-0.0996	0.057	-0.0717	-0.2875	0.0337	-0.4647	0.6676	0.3832	0.1007	0.9122	0.3016	0.2261	0.6838	0.1043	1.3656	100.2691	-53.9678	62.1202
12	1.3977	0.3896	-0.3141	2.5871	-0.5362	1.3352	-0.068	0.0731	-0.3673	-0.2246	-0.1043	-0.3993	0.2926	0.2735	0.156	0.2675	-0.0047	0.0177	0.3782	0.026	0.3964	82.1007	-32.4365	73.1611
13	1.9542	0.633	-0.1489	2.2732	-0.4821	1.4288	0.0499	0.5913	0.0651	-0.6025	0.0237	-0.4152	-0.1333	0.3075	-0.0016	0.4701	-0.0838	0.069	0.6251	0.079	0.3755	94.5397	-6.6352	53.655
14	2.1544	1.3646	-0.9422	4.7314	-0.4007	1.4022	0.0557	-0.1998	-0.1776	0.0156	-0.0308	-0.6094	-0.1061	0.4056	-0.0107	0.2346	-0.0664	-0.0127	0.5365	0.0894	0.4188	97.1904	-15.8602	68.9097
15	0.7472	-0.0787	-0.1524	2.822	1.1605	1.0635	-0.377	0.4584	0.1477	-0.5551	0.1094	0.3649	-0.4363	-0.2106	0.2234	0.8144	-0.0736	-0.3163	0.7454	0.0298	0.598	22.9887	-26.5091	35.5355
16	0.8864	0.6537	-0.1686	1.9521	-0.2601	1.3156	-0.0118	0.0846	-0.0943	-0.1247	-0.0184	0.2706	0.1586	-0.1836	0.0414	0.2645	0.032	-0.0371	0.2496	-0.0248	0.362	33.0122	-34.754	70.7488
17	1.2204	1.6006	-0.9496	2.7525	-1.496	6.1921	0.1835	-0.0982	0.2268	0.1474	-0.1858	0.5637	-0.2418	-0.2584	0.011	0.1916	-0.0059	-0.0071	0.302	-0.0349	0.4916	24.742	-32.1756	77.6349
18	1.4259	0.1749	-0.6592	2.9334	-1.1652	2.4739	0.0656	-0.1658	0.2631	0.5694	-0.2237	-0.6511	-0.5366	0.3679	0.225	0.4331	-0.0612	-0.1197	0.3112	0.0597	0.7466	28.9631	48.5879	83.5734
19	1.9543	-1.0873	0.1005	1.2876	-0.154	0.3768	-0.1046	-0.2341	0.1304	0.2508	0.0781	0.1878	-0.0495	-0.0354	0.0411	0.3197	-0.0369	-0.0352	0.2709	0.0223	0.4234	26.51	22.0929	94.1206
20	1.1633	-0.1494	-0.2879	1.0177	-0.1163	2.017	0.1243	0.31	0.2657	-0.2963	-0.0338	0.0766	-0.2391	0.0065	-0.0942	0.3661	-0.0088	-0.0567	0.2929	0.1011	0.4001	45.0477	11.7177	62.2517
21	1.7962	-0.686	-1.1366	1.9983	1.4622	2.7647	0.1581	0.2299	0.078	-0.341	-0.1276	0.2914	0.0999	-0.1827	-0.0181	0.3745	0.0092	-0.1363	0.3179	0.102	0.4226	30.347	9.9823	64.5225
22	4.9769	0.1458	-0.7573	1.327	0.2965	4.1758	0.3333	-1.4811	0.0831	0.7222	0.1084	0.3054	0.2636	0.0118	-0.4541	0.7066	-0.2404	0.1307	1.213	0.0651	0.9633	10.1583	-37.6537	130.5192
23	2.8098	0.615	-0.3313	2.8734	-0.4727	3.0891	-0.042	-0.1345	-0.4813	0.0681	0.1087	0.6728	0.6394	-0.6952	-0.1178	0.4176	-0.161	0.0439	0.6085	0.0533	0.8652	7.7147	-37.3139	107.6875
24	1.4461	0.2604	-0.008	2.1462	0.524	1.1394	0.0559	-0.3352	0.1685	0.3288	-0.1052	0.3361	-0.066	-0.1884	0.027	0.2797	0.0082	0.0368	0.368	0.0413	0.302	30.778	-7.7023	112.9508
25	1.828	0.2345	-0.3886	3.1274	0.0441	1.3848	-0.0698	0.0257	0.3197	-0.2967	0.1307	0.5108	-0.2384	-0.1517	0.0273	0.2986	0.0684	0.0153	0.3713	0.0345	0.4575	23.9213	-2.2561	105.9936
26	1.8531	-0.1725	-2.1715	3.1473	2.4462	5.5652	0.1245	-0.7651	-0.7304	1.0563	-0.1299	0.2141	1.0048	0.0833	0.1544	0.9951	-0.0026	-0.0642	0.8921	0.3174	0.597	66.1071	-54.877	134.7348
27	2.0133	-1.0916	-0.5091	5.4045	2.7131	3.6029	-0.276	-0.137	-0.2867	0.3454	0.5278	1.0653	0.6333	-0.3717	-0.2581	0.58	-0.0906	-0.0533	0.959	0.3991	0.7496	67.2911	-48.5686	128.235
28	2.525	1.8795	-1.4836	2.7661	0.5312	2.9499	-0.1398	-0.1648	-0.8956	-0.3512	0.0549	0.8042	0.5222	-0.4534	0.1824	0.5335	-0.2155	-0.1918	0.7481	0.3297	1.1265	62.8442	-51.8286	118.0334
29	1.4577	-2.4461	-0.4969	4.7683	2.0263	3.3519	-0.0566	-0.2808	-0.2247	0.7344	-0.0445	0.2284	0.3598	-0.0532	0.0727	0.492	-0.1448	-0.0842	0.8053	0.3693	0.7438	68.328	-49.4583	120.958
30	0.0666	-0.3228	-0.3836	7.0997	2.7412	3.3979	-0.7534	-0.303	0.1567	0.3301	1.3364	0.2593	0.2791	0.4826	-0.4613	0.5066	0.001	-0.1446	0.9089	0.338	0.8243	76.2211	-51.8073	123.3143
31	7.8505	-5.2523	-5.9054	5.4046	2.5322	5.4524	-0.6604	-1.3996	-0.4625	0.2027	0.3262	-0.4248	0.7198	2.0682	0.304	0.7603	-0.0187	-0.2331	0.9882	0.2149	0.9463	90.1046	-55.331	110.1666
32	4.5671	1.7897	1.3899	9.5333	0.9207	7.9681	-0.0653	0.2478	0.6397	-0.9293	0.072	-0.2389	-1.7419	-0.022	0.2895	0.9159	-0.0561	0.0983	0.448	0.0422	0.7309	88.5116	34.9375	107.2748
33	2.0827	1.956	-0.0769	5.7633	1.9407	9.6746	-0.0226	-0.1723	0.4743	-0.8655	-0.1151	0.1318	-1.3737	0.1443	0.2287	0.7645	0.0045	0.0375	0.3838	0.0309	0.6821	86.9373	30.161	100.0683
34	1.374	-0.1551	-0.0281	5.0064	1.6756	9.9286	0.3131	-0.1628	0.0902	0.0307	-0.6164	0.827	-0.4065	-1.8162	0.3317	0.4509	0.0832	-0.0779	0.8049	-0.1827	0.6904	76.5073	25.1006	106.0529
35	4.6306	0.2551	1.2889	3.2668	2.6102	4.9036	-0.0606	-0.6111	0.2553	-0.5649	0.3941	-0.5085	-0.2908	0.2241	-0.2461	0.6826	0.0377	0.0614	0.65	0.0662	1.1075	84.0745	17.3444	95.36
36	4.9072	1.9373	3.1171	9.3076	0.5643	3.6273	0.4274	-0.5471	0.9199	0.8137	-0.7103	0.2606	-0.9584	-0.6272	0.4479	0.5584	-0.0037	0.0984	0.4398	0.0043	0.5713	80.7256	29.4845	114.5349
37	4.2312	0.2146	0.6935	5.3097	1.1521	9.2248	0.1243	0.1986	0.0449	-0.5006	-0.13	-0.9007	-0.6629	0.7072	0.0829	0.4625	-0.1138	0.0475	0.5174	0.0862	0.6467	90.305	25.0864	108.9939
38	4.3061	-2.2587	3.4348	8.3597	-4.7993	5.3007	-0.2494	0.2995	0.0775	0.8261	-0.6951	-1.6417	-0.4418	0.8986	0.7054	0.6848	-0.1244	-0.005	0.765	-0.1141	0.8049	98.203	11.0207	119.8509
39	4.7453	4.1629	2.2784	4.3836	0.6544	3.1408	-1.1634	1.3187	-0.6455	-1.3044	0.6243	-0.0892	1.1594	-0.8722	0.5101	1.4769	-0.3809	0.0818	1.1144	-0.3233	0.9584	88.4432	-33.5082	40.2472
40	6.6572	1.2326	-2.0561	7.8648	0.0531	4.8611	0.1985	0.8849	-0.8028	-0.86	1.0808	0.7484	1.4159	-1.1597	-1.2788	1.2843	-0.5234	-0.3484	1.297	0.0042	1.0137	78.6707	-34.0587	45.3957
41	5.2118	2.0597	-0.0782	6.1421	-1.8993	4.8822	-0.1943	0.3921	-0.7095	-0.6698	0.4343	-0.1064	1.1051	-0.9657	-0.2287	1.0842	-0.3105	-0.2047	0.8829	0.0265	0.6443	85.3974	-33.2894	50.6228
42	3.2398	1.824	0.249	5.781	-2.9762	5.4515	-0.2374	0.5311	0.1604	-1.1368	1.3018	0.6818	0.5906	-1.0567	-0.8685	0.7119	-0.2502	-0.0679	0.9949	0.0578	0.6568	80.4105	-21.7207	46.873
43	4.6969	3.0428	-2.9144	7.897	-2.6916	1.855	-0.574	0.1854	-0.5315	-1.0094	0.5287	-0.4101	0.7633	-0.6495	-0.1727	0.87	-0.1532	-0.2479	0.739	-0.1155	0.6009	84.8435	-26.0598	49.3563
44	6.9152	1.8701	1.2775	7.5025	-2.5339	3.3074	-0.3784	0.5494	-1.0488	-1.085	0.3383	-0.9353	0.6241	-0.1374	0.0903	0.6903	0.0064	0.0948	0.5792	-0.0661	0.5979	93.4151	-27.6186	49.104
45	6.7707	3.565	-2.0516	6.7505	-2.938	2.7535	-0.651	-0.2173	-0.2679	0.3648	0.4069	-0.4866	0.0877	0.487	0.0529	0.7043	0.0659	-0.0199	0.8997	-0.0859	0.7256	105.5703	-15.4473	57.9628
46	5.2275	1.201	0.1418	6.6548	-1.3058	2.621	0.0271	1.2011	-0.457	-1.3062	-0.0078	-1.3284	0.88	0.6977	0.0588	0.9667	0.0921	0.2758	1.1208	-0.0422	1.0161	47.0886	-60.5943	42.8587
47	1.7072	2.0698	1.5072	4.9196	-1.0658	5.0885	0.0451	0.1176	0.1148	-0.8992	0.2473	-0.1261	0.5741	-0.4	-0.1815	0.6392	0.0294	-0.0714	0.4758	-0.0708	0.3619	32.8881	-50.9966	47.6837
48	7.3157	0.1437	2.1844	4.9428	-1.3138	3.8369	-0.0827	0.0052	-0.4881	-0.5249	0.2246	0.0657	-0.1171	0.0747	-0.0201	0.4408	-0.0079	-0.0051	0.4174	-0.0462	0.3834	38.0035	-42.9335	51.416
49	4.305	3.2492	0.887	2.4843	-0.0798	5.1299	-0.2488	0.19	0.1173	-0.2763	0.1376	0.1671	0.0287	-0.1409	0.1157	0.3972	0.0821	-0.0193	0.3828	-0.0553	0.3546	34.4395	-46.9043	58.2695
50	6.0804	1.4535	-5.3112	2.5454	-0.421	6.9721	0.0089	0.1644	-0.4302	0.0273	-0.3946	0.2458	-0.4236	-1.2021	0.4008	0.6011	0.0514	-0.1155	0.7135	-0.1171	0.7539	14.4286	-44.3838	69.7319
51	1.0492	0.7275	0.4288	6.4862	-0.437	5.167	-0.1522	0.3553	0.1742	-0.0678	0.1776	-0.7664	-1.1137	1.1976	-0.0259	0.7307	-0.1822	0.0168	0.7768	0.0271	1.1781	54.7203	46.4021	69.759
52	1.3829	-1.1742	1.0975	1.7069	0.5176	4.6771	-0.0517	0.2304	0.1322	-0.4085	0.0556	-0.3704	-0.6686	0.3088	-0.0394	0.48	-0.0643	0.0729	0.4139	0.0997	0.9901	42.3953	38.1689	69.6803
53	0.5618	-1.228	0.0162	3.1938	1.3383	4.3396	-0.0306	0.2424	0.5545	-0.0875	0.3252	-0.5024	0.4198	0.7534	-0.3354	0.3182	0.0144	0.0419	0.5382	0.1078	0.8868	51.9854	28.4373	68.6504
54	0.9771	-0.8744	1.9022	3.4192	-0.0446	4.8021	-0.1043	0.0183	0.2137	-0.0879	0.1723	-0.1109	-0.3605	-0.2399	-0.0704	0.346	-0.0047	0.0259	0.3367	0.1147	0.7018	42.6629	30.2775	66.7196
55	2.5246	-0.5553	1.0553	3.5966	0.4874	4.3745	0.0763	0.6313	0.155	-0.4733	-0.3694	0.7624	-0.2814	-0.1375	0.0814	0.6934	0.041	-0.0909	0.7968	0.1956	0.9648	26.677	19.0074	54.3877
56	2.7604	-1.2356	-0.59	3.6377	1.6125	0.9106	-0.5731	-0.9197	-0.4429	1.206	0.709	0.0567	0.8538	0.21	-0.0734	1.1432	-0.0003	-0.0677	1.1512	0.3419	0.7091	32.1089	-25.5093	141.2793
57	1.8931	-0.9382	-0.4239	2.2167	1.2589	1.425	-0.3521	-0.5389	-0.3372	0.8717	0.2084	0.4087	0.4056	0.0615	0.342	0.9188	-0.2084	0.0149	1.095	0.2771	0.6849	21.4758	-17.0283	137.7685
58	2.6153	-1.265	-0.1264	4.609	1.6754	3.7252	-0.1456	-0.6463	-0.7715	0.1811	0.0513	0.7422	0.5224	-0.3119	0.2546	0.8265	-0.1678	-0.0669	0.9318	0.2281	0.7024	25.7835	-23.5422	130.5205
59	5.83	-0.4559	-1.35	5.4995	-1.2327	1.7753	0.2761	-0.8993	-0.1044	0.0496	-0.0212	-0.4828	0.0972	0.1998	-0.2159	0.5457	-0.0581	-0.1339	0.7754	0.1005	0.3642	35.444	-14.833	129.2241
60	6.109	-0.2307	0.0077	7.6705	4.2717	7.633	-0.0892	-0.3625	-1.0276	-0.3338	-0.4844	-0.2347	0.6303	-0.7224	0.5814	0.7583	-0.0724	-0.0844	0.7679	0.0967	0.9509	29.6808	-22.702	117.2729
61	4.2632	-3.4234	-0.3848	4.9863	-0.7322	4.1609	0.3069	-0.8886	-0.1705	0.6415	-0.1536	0.5299	0.2737	-0.7699	-0.3929	0.6307	-0.1882	0.0466	0.7786	0.0931	0.4782	24.5188	-12.0014	131.8378
62	2.8551	-0.8295	-0.4389	6.9493	-0.5163	1.719	-0.0927	-0.1465	0.0133	-0.28	0.3076	1.6752	0.2511	-0.9329	-0.2194	0.8256	-0.0887	-0.0055	1.112	0.1035	0.9078	12.5129	0.7697	119.6215

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 93 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 94 through 390 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 391 through 534 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 535 through 574 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 2 through 93 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 94 through 146 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 147 through 199 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 200 through 425 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 426 through 534 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 535 through 574 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 36 through 117 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 118 through 364 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 365 through 497 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 498 through 574 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 2 through 156 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 157 through 534 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 535 through 574 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 2 through 93 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 94 through 250 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 251 through 497 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 498 through 574 )
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 10 through 78 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 79 through 182 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 183 through 534 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 535 through 574 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 32 through 69 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 70 through 106 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 107 through 118 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 119 through 140 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 141 through 162 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 163 through 175 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 42 through 78 )
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 79 through 96 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 97 through 118 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 119 through 127 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 128 through 140 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 141 through 162 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 163 through 175 )
39	X-RAY DIFFRACTION	39	chain 'K' and (resid 40 through 78 )
40	X-RAY DIFFRACTION	40	chain 'K' and (resid 79 through 88 )
41	X-RAY DIFFRACTION	41	chain 'K' and (resid 89 through 106 )
42	X-RAY DIFFRACTION	42	chain 'K' and (resid 107 through 118 )
43	X-RAY DIFFRACTION	43	chain 'K' and (resid 119 through 140 )
44	X-RAY DIFFRACTION	44	chain 'K' and (resid 141 through 162 )
45	X-RAY DIFFRACTION	45	chain 'K' and (resid 163 through 175 )
46	X-RAY DIFFRACTION	46	chain 'L' and (resid 30 through 39 )
47	X-RAY DIFFRACTION	47	chain 'L' and (resid 40 through 78 )
48	X-RAY DIFFRACTION	48	chain 'L' and (resid 79 through 106 )
49	X-RAY DIFFRACTION	49	chain 'L' and (resid 107 through 162 )
50	X-RAY DIFFRACTION	50	chain 'L' and (resid 163 through 175 )
51	X-RAY DIFFRACTION	51	chain 'M' and (resid 32 through 45 )
52	X-RAY DIFFRACTION	52	chain 'M' and (resid 46 through 96 )
53	X-RAY DIFFRACTION	53	chain 'M' and (resid 97 through 118 )
54	X-RAY DIFFRACTION	54	chain 'M' and (resid 119 through 162 )
55	X-RAY DIFFRACTION	55	chain 'M' and (resid 163 through 176 )
56	X-RAY DIFFRACTION	56	chain 'N' and (resid 37 through 45 )
57	X-RAY DIFFRACTION	57	chain 'N' and (resid 46 through 78 )
58	X-RAY DIFFRACTION	58	chain 'N' and (resid 79 through 96 )
59	X-RAY DIFFRACTION	59	chain 'N' and (resid 97 through 118 )
60	X-RAY DIFFRACTION	60	chain 'N' and (resid 119 through 127 )
61	X-RAY DIFFRACTION	61	chain 'N' and (resid 128 through 162 )
62	X-RAY DIFFRACTION	62	chain 'N' and (resid 163 through 175 )

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