PDB-4ofi: Crystal Structure of Duf (Kirre) D1

ID or keywords:

Entry

Database: PDB / ID: 4ofi

Title

Crystal Structure of Duf (Kirre) D1

Components

Kin of irre, isoform A

Keywords

CELL ADHESION / Immunoglobulin superfamily / myoblast fusion / nephrocyte filtration / Protein Binding / N-linked Glycosylation / Membrane / Extracellular / SIGNALING PROTEIN

Function / homology

Function and homology information

nephrocyte diaphragm / larval visceral muscle development / garland nephrocyte differentiation / nephrocyte filtration / Nephrin family interactions / regulation of myoblast fusion / nephrocyte diaphragm assembly / filtration diaphragm assembly / compound eye photoreceptor cell differentiation / chaeta morphogenesis ...
Similarity search - Function

Biological species

Drosophila melanogaster (fruit fly)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.3 Å

Authors

Ozkan, E. / Garcia, K.C.

Citation

Journal: Cell(Cambridge,Mass.) / Year: 2014
Title: Extracellular Architecture of the SYG-1/SYG-2 Adhesion Complex Instructs Synaptogenesis.
Authors: Ozkan, E. / Chia, P.H. / Wang, R.R. / Goriatcheva, N. / Borek, D. / Otwinowski, Z. / Walz, T. / Shen, K. / Garcia, K.C.

History

Deposition	Jan 14, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 19, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jul 29, 2020	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site / struct_site_gen Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _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_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_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_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _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_ref_seq_dif.details Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.2	Sep 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.3	Nov 6, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4ofi.cif.gz	356 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4ofi_validation.pdf.gz	515.9 KB	Display	wwPDB validaton report
Full document	4ofi_full_validation.pdf.gz	523.7 KB	Display
Data in XML	4ofi_validation.xml.gz	34.9 KB	Display
Data in CIF	4ofi_validation.cif.gz	48.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/of/4ofi ftp://data.pdbj.org/pub/pdb/validation_reports/of/4ofi	HTTPS FTP

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Related structure data

Related structure data	4of0C 4of3C 4of6C 4of7C 4of8SC 4ofdC 4ofkC 4ofpC 4ofyC C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3u79-2 5y49-2 4jke-2 5q0t-d 5pxm-2 3enb-2 2bbr-d 3m2j-2 3fxv-d 3pz0-2 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

4of8SC

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#204 - Dec 2016 PD-1 similarity (2) #186 - Jun 2015 Receptor for Advanced Glycation End Products similarity (2) #247 - Jul 2020 Myelin-associated Glycoprotein similarity (3) #20 - Aug 2001 Poliovirus and Rhinovirus similarity (2) #231 - Mar 2019 Measles Virus Proteins similarity (2) #267 - Mar 2022 Vascular Endothelial Growth Factor (VegF similarity (1)

Deposited unit

A: Kin of irre, isoform A

B: Kin of irre, isoform A

C: Kin of irre, isoform A

D: Kin of irre, isoform A

E: Kin of irre, isoform A

F: Kin of irre, isoform A

G: Kin of irre, isoform A

H: Kin of irre, isoform A

hetero molecules

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

1

A: Kin of irre, isoform A

B: Kin of irre, isoform A

hetero molecules

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

2

C: Kin of irre, isoform A

D: Kin of irre, isoform A

hetero molecules

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

3

E: Kin of irre, isoform A

F: Kin of irre, isoform A

hetero molecules

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

4

G: Kin of irre, isoform A

H: Kin of irre, isoform A

hetero molecules

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

Unit cell

Length a, b, c (Å)	74.330, 84.358, 82.633
Angle α, β, γ (deg.)	90.00, 115.27, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein

Kin of irre, isoform A / Kin of irre / isoform B / Kin of irre / isoform C / Kin of irre / isoform D / Kin of irre / isoform ...

Mass: 12911.396 Da / Num. of mol.: 8 / Fragment: D1, UNP residues 81-185
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Drosophila melanogaster (fruit fly) / Gene: CG3653, Dmel_CG3653, Duf (Kirre), kirre / Production host:

Trichoplusia ni (cabbage looper) / Strain (production host): High Five / References: UniProt: Q9W4T9

#2: Chemical

ChemComp-NA / SODIUM ION

Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na

#3: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

#4: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 328 / 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: 2.27 Å³/Da / Density % sol: 45.77 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 5.5 Details: 25% PEG 3,350, 0.2 M Sodium chloride, 0.1 M Bis-tris pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295.0K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 1 Å
Detector	Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Dec 2, 2010
Radiation	Monochromator: Double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.3→50 Å / Num. all: 41224 / Num. obs: 41218 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 3.8 % / B_iso Wilson estimate: 28.26 Å² / R_sym value: 0.106 / Net I/σ(I): 12.7

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Processing

Software

Name	Version	Classification
Blu-Ice		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.7.1_740)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB Entry 4OF8

4of8

Resolution: 2.3→37.503 Å / SU ML: 0.78 / σ(F): 0 / Phase error: 26.08 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2433	2071	5.03 %	Random
R_work	0.1917	-	-	-
all	0.1944	41249	-	-
obs	0.1944	41179	99.83 %	-

Solvent computation

Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 41.071 Å² / k_sol: 0.387 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	10.9657 Å²	-0 Å²	5.7891 Å²
2-	-	-13.4753 Å²	-0 Å²
3-	-	-	2.5096 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→37.503 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6548	0	116	328	6992

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	6833
X-RAY DIFFRACTION	f_angle_d	0.716	9226
X-RAY DIFFRACTION	f_dihedral_angle_d	12.697	2574
X-RAY DIFFRACTION	f_chiral_restr	0.048	970
X-RAY DIFFRACTION	f_plane_restr	0.003	1228

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 (%)
2.3-2.3512	0.3399	136	0.2589	2554	X-RAY DIFFRACTION	98
2.3512-2.41	0.2706	139	0.2384	2600	X-RAY DIFFRACTION	100
2.41-2.4751	0.3289	137	0.243	2570	X-RAY DIFFRACTION	100
2.4751-2.5479	0.2887	149	0.2255	2587	X-RAY DIFFRACTION	100
2.5479-2.6301	0.2426	121	0.2146	2617	X-RAY DIFFRACTION	100
2.6301-2.7241	0.2862	147	0.2096	2590	X-RAY DIFFRACTION	100
2.7241-2.8331	0.293	145	0.203	2588	X-RAY DIFFRACTION	100
2.8331-2.962	0.2831	133	0.1991	2619	X-RAY DIFFRACTION	100
2.962-3.1181	0.238	136	0.1947	2602	X-RAY DIFFRACTION	100
3.1181-3.3134	0.2616	141	0.1863	2624	X-RAY DIFFRACTION	100
3.3134-3.569	0.2627	131	0.1884	2605	X-RAY DIFFRACTION	100
3.569-3.9279	0.2027	147	0.1709	2609	X-RAY DIFFRACTION	100
3.9279-4.4954	0.1867	125	0.1485	2630	X-RAY DIFFRACTION	100
4.4954-5.6606	0.1922	136	0.1618	2645	X-RAY DIFFRACTION	100
5.6606-37.5084	0.2428	148	0.2189	2668	X-RAY DIFFRACTION	100

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	5.138	-2.8472	0.4899	1.7357	0.5233	4.0902	0.1874	0.5727	0.162	-0.8431	-0.0058	-0.3195	0.2625	-0.1871	-0.0749	0.5442	-0.0627	0.0227	0.2571	-0.039	0.0349	-32.7758	1.2184	-19.776
2	3.5458	2.4291	2.2195	2.7175	1.1789	1.6888	-0.1643	0.1658	0.1515	-0.4646	-0.0644	0.0134	-0.0657	0.0527	0.2712	0.2534	-0.0581	0.0099	0.1898	0.0022	0.1865	-22.8174	10.8821	-6.0617
3	5.1384	4.9441	6.3946	7.1455	4.6267	8.9208	-0.2436	0.7844	0.5256	-0.2627	0.4067	0.6658	-0.4968	0.2325	-0.2677	0.2564	0.0098	0.0385	0.2669	-0.0182	0.212	-36.4282	2.4265	-16.8314
4	0.5469	0.3098	-1.3257	4.9998	-1.4443	3.2918	-0.0025	-0.0452	-0.1185	-0.0204	0.0956	-0.1767	0.2388	-0.0727	0.126	0.2886	0.0457	-0.0189	0.1786	-0	0.1559	-29.63	-1.7389	-3.1571
5	0.456	0.7326	0.0005	5.347	4.2351	8.6861	-0.1681	-0.3145	0.095	0.3607	-0.4187	0.8534	0.6221	-1.0118	0.3823	0.1769	0.0339	0.0313	0.3084	0.0087	0.3195	-37.6875	3.6276	0.205
6	2.1053	1.2368	0.9364	4.2404	1.1503	4.8282	-0.2168	0.1548	0.2831	-0.7424	-0.0607	0.6107	-0.8206	-0.466	0.2908	0.2824	0.0612	-0.0282	0.2127	-0.0057	0.2505	-35.345	8.8756	-7.7214
7	7.5789	-4.7122	1.8442	9.4031	-0.0036	3.1118	-0.4346	-0.3605	-0.2731	0.6612	0.356	-0.3221	-0.0795	0.0884	0.0162	0.2641	-0.0409	-0.0377	0.1596	0.0327	0.2407	-23.8185	9.9044	3.83
8	3.5148	2.2305	2.6757	5.208	2.5644	5.2686	-0.2787	0.2301	-0.1524	-0.4519	0.1736	-0.2144	-0.2054	0.0632	-0.0622	0.1753	0.0087	0.0281	0.1668	-0.0206	0.1732	-27.2584	-1.0229	-7.5475
9	8.828	1.7233	-0.708	5.9178	0.8775	6.3371	-0.9697	0.7566	-0.6188	-1.4144	0.6043	0.5781	0.3374	-0.3369	0.2884	0.3622	-0.0561	-0.0315	0.1932	0.0221	0.2489	-35.2962	-7.0415	-16.1298
10	5.8841	3.116	4.4191	4.2847	5.7535	7.7362	0.046	0.0832	0.3609	0.4127	0.3686	-0.3017	0.1492	0.2266	-0.411	0.2379	-0.013	-0.0186	0.1891	0.0006	0.2783	-17.8293	7.5172	-1.9632
11	1.9157	0.6791	-0.613	6.5486	2.2541	2.5883	-0.01	-0.2814	-0.1389	0.7129	-0.1142	-0.0232	0.3621	0.3412	0.1427	0.3261	-0.0115	-0.0006	0.2202	0.0279	0.1662	-32.7603	-22.3775	2.9817
12	1.1276	-2.1978	-1.6618	4.7446	2.6847	3.1204	-0.4475	-0.42	-0.1567	2.0767	0.6605	0.8642	0.4886	0.1161	0.1945	0.6025	-0.0517	0.3916	0.1689	0.1595	-0.001	-37.5896	-12.3792	11.3115
13	2.7335	3.1325	-0.3343	6.0751	1.3121	2.3859	0.1066	-0.1971	0.0199	-0.1072	-0.1978	0.6482	-0.3123	-0.2252	0.0603	0.2508	0.0128	0.0634	0.2349	0.032	0.1539	-38.0449	-12.9426	-4.4382
14	1.3491	1.4842	1.5932	3.7571	1.4959	1.8518	0.1608	-0.2049	0.1379	0.491	-0.0438	0.3814	-0.0413	-0.1832	-0.0066	0.2652	-0.0217	0.1071	0.1659	0.0344	0.1528	-36.5576	-18.7575	-1.1142
15	3.976	-3.81	-0.3623	4.3544	0.6476	3.8727	-0.4	-1.0204	0.3005	1.6617	0.3	0.4977	0.2565	0.2418	-0.323	0.4025	-0.0685	0.0603	0.3308	-0.0615	0.2952	-31.2075	-5.9859	9.0125
16	6.2874	1.6292	1.0853	9.3373	4.7167	3.7715	-0.1177	0.189	-0.4429	0.2316	0.5095	-0.7044	0.793	0.7057	-0.4254	0.1738	0.0271	-0.1424	0.1723	0.0252	0.1002	-27.6136	-27.7398	-7.993
17	3.2019	1.3721	0.397	1.5281	-2.0662	5.3779	-0.4138	-0.3242	-0.0353	0.4018	0.04	0.321	0.6883	-0.5921	-0.0076	0.199	0.1357	0.303	0.241	-0.0994	0.1373	-32.1234	-24.2215	-21.4526
18	2.6554	-2.0253	1.7925	3.2197	-0.729	1.449	-0.1393	-0.3579	0.0419	0.7496	0.073	0.0031	0.1181	-0.0888	0.0493	0.4819	0.1083	0.155	0.2678	0.1393	-0.1121	-16.0631	-31.4565	-18.8609
19	8.0813	0.8299	0.4473	2.1199	0.5345	5.6608	0.2656	0.2132	0.4531	0.3795	0.05	0.0103	0.4053	0.3476	-0.3026	0.2838	0.0179	-0.0124	0.1588	0.0299	0.242	-14.1743	-36.774	-26.7334
20	7.503	-3.6735	5.8382	5.5456	-4.255	5.1957	0.0801	-0.8715	-0.6284	-0.2428	0.2189	0.6553	0.4856	-0.7898	-0.3751	0.271	-0.0472	0.0225	0.2761	0.0633	0.2534	-32.3251	-25.2954	-26.1492
21	4.0385	0.7795	-2.29	3.3525	-1.1434	2.4543	-0.1543	0.1481	-0.0565	0.0077	0.0832	-0.4245	0.0914	0.0409	0.0761	0.1804	0.0066	0.0084	0.1451	-0.0241	0.1844	-17.2581	-21.2105	-29.5163
22	6.9677	-0.661	-1.4762	8.504	3.3539	1.5364	0.7636	0.9241	0.0854	-1.355	-0.4515	0.3111	0.2791	-0.5588	0.0426	0.3461	0.06	-0.0802	0.3384	-0.0665	0.1534	-24.0854	-25.7406	-37.4693
23	8.8839	-3.6186	-1.5715	5.907	2.4943	4.2948	0.0576	0.222	-0.2528	-0.5826	-0.0513	-0.0568	-0.3045	-0.2914	-0.031	0.3137	-0.0943	0.0958	0.1642	0.0074	0.1647	-16.5897	-29.6062	-35.6899
24	0.5148	-1.4125	-0.061	3.8862	0.5127	2.9374	-0.5919	0.1746	-0.7118	0.1571	0.1957	0.7117	0.285	-0.3529	0.1337	0.2408	-0.0509	0.0483	0.174	0.0457	0.284	-22.7219	-33.3446	-30.2263
25	7.3441	-4.5527	-0.0638	4.8005	0.3476	1.9056	-0.4962	0.0846	0.0961	0.5391	0.2103	0.0088	-0.1181	0.0471	0.0649	0.1905	-0.0122	0.0136	0.1669	0.017	0.1358	-14.5271	-24.386	-25.8096
26	6.6116	-1.2195	3.0731	7.2556	-0.6568	7.645	-0.495	-0.2494	0.2429	0.3906	0.5526	0.5768	-1.0161	-0.6151	-0.099	0.2053	0.0415	0.0266	0.2187	0.0217	0.1787	-29.5374	-16.3559	-24.9566
27	1.2881	0.2673	0.3105	0.2256	-0.0825	0.1878	-0.0351	-0.3517	0.0686	-0.2987	-0.0646	-0.408	0.1331	0.2523	0.1951	0.2593	0.1151	0.0122	0.2672	0.0632	0.2059	-5.1019	-32.9211	-21.9934
28	0.7125	-2.0953	0.064	6.421	0.3008	1.2463	0.1747	0.0497	0.1217	-0.5086	-0.0998	-0.8799	-0.2317	0.2028	-0.0388	0.2166	-0.0294	0.0972	0.178	-0.0094	0.3042	-14.3201	-0.6057	-35.7976
29	1.7539	-2.0732	-2.1829	2.9024	3.5433	4.7611	0.3905	0.3015	0.2038	-1.8184	0.0377	-1.0647	-0.3985	0.4556	-0.2918	0.579	0.0493	0.1738	0.2512	0.0606	0.3017	-11.0645	-10.6399	-44.875
30	3.8186	-0.8402	-0.5927	3.542	-2.1257	2.7631	-0.0678	0.3206	-0.077	-0.4137	-0.0606	0.0567	0.1349	-0.1262	0.11	0.2736	0.0355	0.0294	0.1781	-0.0114	0.1385	-20.7405	-12.303	-34.6457
31	3.2694	-4.555	2.2403	7.3019	-0.8094	7.1318	0.1592	-0.1333	-0.8111	0.6816	0.423	1.3714	0.1781	-0.7539	0.1655	0.322	0.0428	0.0513	0.1894	0.0366	0.4074	-30.0094	-9.0856	-34.4939
32	4.3835	-1.6433	-1.1115	2.8824	0.5283	1.5442	0.4356	0.689	0.3511	-1.0457	-0.3668	-0.3632	-0.1267	0.0409	-0.0239	0.4433	0.0403	0.1473	0.2375	0.0332	0.238	-20.4002	-5.5494	-43.7844
33	3.4203	-2.3475	2.1036	5.7804	0.2469	2.1445	0.1904	0.178	0.1888	-0.3621	0.0037	-0.2226	0.271	-0.1203	0.0947	0.2554	-0.0433	0.0425	0.1598	0.0046	0.1335	-26.0581	1.1953	-33.6456
34	4.7356	-5.1272	-2.5125	6.4458	3.7636	2.8367	-0.4789	-0.4882	-0.2079	0.2415	0.2793	0.0717	0.3087	0.4005	0.039	0.226	0.045	0.051	0.1837	0.035	0.2086	-18.2461	-6.2088	-29.1863
35	4.8831	-2.0763	-0.8524	4.7006	1.6939	4.9375	0.2339	0.1654	0.3211	-0.12	0.1467	-1.0478	0.1834	0.6078	-0.3115	0.1911	0.0188	0.0554	0.1782	0.074	0.1686	-12.6208	-9.362	-33.6421
36	4.1403	-0.976	-0.4664	2.147	0.5665	5.0213	0.0694	-0.0815	-0.2794	0.1972	0.565	-0.6171	0.0339	0.796	0.74	0.3413	0.0538	-0.3748	0.4342	0.0121	0.5791	12.5712	-6.2078	16.4331
37	9.81	-5.9257	-0.6935	3.6806	0.9105	2.0979	-0.4842	-0.5649	0.2732	0.817	0.3178	-0.4973	-0.4247	0.0498	0.2411	0.3097	0.0268	-0.0477	0.2317	-0.0009	0.3533	-3.143	1.8296	18.7972
38	4.3379	-3.058	0.4604	3.0694	-1.0357	1.4091	-0.1515	0.4122	0.1162	0.4363	-0.2821	-0.1486	-0.6176	0.0673	0.4124	0.2825	-0.0166	-0.2757	0.2196	-0.1311	0.1067	-4.8573	7.1365	10.9192
39	3.8477	-5.9484	-2.7278	9.4034	3.824	2.6505	-0.2743	-0.985	-0.0864	0.3565	0.718	-1.2492	0.2079	0.7147	-0.522	0.2757	-0.0188	-0.0112	0.3226	-0.1039	0.602	12.8766	-5.1013	11.9028
40	3.5261	-0.7597	-0.1818	0.5774	1.0541	2.4876	0.1717	0.2074	-0.2254	0.3922	-0.1101	0.087	0.2929	-0.278	-0.1344	0.1648	-0.0028	-0.0529	0.1492	0.0185	0.5189	-2.3928	-8.5129	8.1897
41	5.6689	2.3795	0.1428	7.112	-0.5683	1.7634	-0.2572	0.7008	-0.8138	-1.2314	-0.3405	-0.5197	0.3566	0.0532	0.3576	0.357	0.0234	0.1546	0.3584	-0.0006	0.3718	0.3077	-3.2019	-0.1595
42	4.7222	-0.3097	1.2899	1.9671	-0.1167	2.8267	-0.4389	0.1466	0.1853	-0.0656	0.1552	-0.8624	-0.3073	0.7978	0.0423	0.2073	-0.0615	0.0185	0.4062	0.014	0.5545	5.9939	2.0257	5.5597
43	6.3472	-3.3949	-1.1476	3.3321	0.1496	3.2265	0.0472	0.0294	0.224	-0.0418	-0.0472	-1.2505	-0.5239	0.2888	0.0985	0.3014	-0.0326	-0.0169	0.2613	-0.0005	0.4725	4.0814	1.4307	8.457
44	2.1018	0.5347	-1.3408	3.6372	-3.4861	3.9369	-0.4407	0.3945	-0.1605	-0.1646	0.5496	0.4373	0.461	-0.8487	-0.1082	0.2063	0.0032	0.0136	0.2379	-0.0343	0.2634	-11.0985	3.5096	8.4047
45	3.5511	-3.7683	1.8053	5.4537	-0.5226	2.2356	0.0577	-0.7008	-0.4548	0.2722	0.2604	-0.5336	0.1918	0.0825	-0.0288	0.2164	-0.0452	-0.0966	0.2545	0.0245	0.4027	-0.5202	-7.8616	12.8224
46	2.7359	-2.6914	-2.6517	4.6828	1.0833	5.9078	-0.1908	-0.4318	0.5274	-0.0095	0.6817	-1.2552	0.6938	0.7779	-0.3343	0.4017	-0.0145	-0.0898	0.3184	-0.0559	0.6089	9.7608	-13.854	12.8202
47	2.094	-3.3307	-1.202	7.9133	0.8475	2.3166	0.0363	-0.2531	-0.0424	0.3129	0.1008	0.4889	0.2795	-0.4943	-0.1265	0.3225	-0.0412	0.0373	0.2169	-0.0348	0.2372	-12.076	2.9296	16.4575
48	4.5932	-3.7922	0.719	7.4433	-2.2519	2.5909	0.4783	0.3527	-0.938	-0.7936	-0.3351	1.6297	0.6289	-0.3909	0.0452	0.338	-0.0599	-0.0845	0.2898	-0.1072	0.5726	-9.2484	-26.8504	0.8463
49	2.6022	0.5741	-0.3591	2.0359	-0.6687	3.8386	-0.2659	-0.1964	-0.0359	0.6517	0.0557	0.29	-0.2189	0.1685	0.1168	0.2827	0.0546	0.0405	0.1894	0.0359	0.2592	2.6191	-33.9234	2.8073
50	5.5146	-1.5236	-0.6083	1.4551	-2.5885	7.4148	0.1748	0.7965	-0.3524	-2.1811	-0.5377	0.9015	0.3073	-0.9102	0.1943	0.5697	0.08	-0.1962	0.4444	-0.0904	0.5271	-8.7339	-18.8548	-7.4111
51	1.4398	0.711	-1.9883	6.9243	1.9471	7.9954	0.0801	-0.0038	0.0959	0.0644	-0.371	0.124	-0.6433	-0.0136	0.1759	0.219	-0.0295	-0.0665	0.1913	0.0074	0.3463	0.8773	-17.3267	2.8248
52	1.409	-1.82	-1.095	5.9797	4.7002	3.8251	-0.0621	-0.5486	0.9007	-0.0494	-0.1621	-0.5095	-0.5762	0.5525	0.0243	0.2735	-0.0768	-0.0504	0.2503	-0.0367	0.5049	10.0056	-20.5167	2.8871
53	3.6896	-1.8109	0.5275	3.8854	-1.2789	0.8339	0.1366	-0.2115	-0.1119	-0.2591	0.0899	0.208	0.0059	-0.2878	0.1761	0.3052	-0.0302	-0.0499	0.2566	-0.0355	0.2224	5.7919	-25.2423	-0.3245
54	4.7582	-2.5854	-0.5675	5.0339	-1.2601	7.5343	0.3032	0.9606	-0.2483	-1.1145	-0.6271	0.908	0.2765	-0.5076	0.092	0.4705	0.097	-0.1067	0.4204	-0.0788	0.4759	-3.2893	-22.8786	-10.5568
55	4.1522	-2.2575	-2.3319	6.6912	-0.0989	1.6508	0.0912	0.0806	-0.0405	-0.0097	0.0282	-0.0469	-0.2732	0.1765	0.2657	0.2844	-0.0629	0.016	0.2083	-0.0028	0.1964	6.2295	-30.8166	3.4906
56	3.7072	-3.0653	0.9606	7.2227	-3.0306	3.6717	-0.4099	-0.0684	0.2568	0.9253	-0.0766	0.405	-0.2465	0.22	0.1591	0.3581	-0.0478	-0.0219	0.2182	-0.0891	0.3436	-1.5626	-23.5082	8.1979
57	7.7407	1.3144	-2.1885	7.5001	-1.5638	7.6727	0.1498	0.3435	0.8943	-0.4005	0.1945	1.1061	-1.0954	-0.8094	-0.2162	0.2992	0.0909	-0.0523	0.2023	-0.0254	0.5289	-11.1287	-12.5456	-0.7953
58	6.993	2.417	2.1116	4.5941	-1.925	7.7574	0.755	-0.8801	-0.385	0.3231	0.0637	0.2312	0.661	-0.1679	-0.3014	0.3152	-0.0726	-0.0122	0.1883	0.0485	0.3882	-0.0274	-34.4944	12.2317
59	0.9388	-0.2457	-0.3369	0.169	-0.4799	3.1955	-0.2418	0.391	-0.2197	-1.0797	0.6925	-0.596	0.8237	0.3612	0.4712	0.737	-0.4333	0.1985	0.5741	-0.0941	0.1599	12.8739	-29.2223	-57.4814
60	1.0676	0.968	0.9754	1.6204	0.8136	0.8827	0.1558	0.4378	-0.0998	-0.4674	0.1067	0.1483	-0.0216	0.0381	-0.3199	0.3599	-0.0511	-0.0078	0.3286	-0.0296	0.268	3.7486	-39.6994	-43.7033
61	1.2631	0.6283	-1.2852	5.1375	0.7919	2.8838	0.1822	0.5446	0.1224	-1.071	0.2627	-0.514	-0.6902	0.1232	-0.2546	0.3472	-0.0723	0.1124	0.388	-0.0403	0.3445	13.1749	-28.3587	-47.4013
62	7.6758	-0.7972	-1.6115	3.009	1.6955	5.6753	-0.0428	0.1533	0.3973	-0.0591	0.2903	-3.1944	0.0065	1.0124	-0.2164	0.4721	0.0469	0.0177	0.4312	-0.1012	0.6982	20.6685	-30.9199	-41.3494
63	5.3404	-2.5511	0.8028	8.054	-4.7899	2.9591	-0.1748	0.2484	-0.2354	0.2982	0.0514	-1.5968	-0.601	-0.0092	0.4188	0.2663	0.0164	-0.0364	0.3937	-0.0694	0.3965	14.8232	-35.0116	-36.5642
64	4.9367	0.1852	-1.3093	1.3722	-1.8999	2.8584	-0.2496	-0.1416	-0.5898	-1.4205	0.7816	-0.8643	0.8607	1.6981	-0.0399	0.8378	-0.0395	0.3386	0.6609	-0.1346	0.6227	20.1709	-36.6815	-52.2977
65	2.939	1.2939	1.2849	6.4831	-3.3818	4.252	0.2416	-0.1998	-0.4408	-0.3505	-0.1638	-0.3579	-0.2403	0.7175	-0.1591	0.2125	0.0246	0.0091	0.3059	-0.0431	0.3009	9.3133	-40.3204	-37.8743
66	3.8655	2.5224	-1.9014	5.5099	-2.4497	4.2452	-0.2626	-0.135	-0.1808	-0.3058	-0.0507	-0.0829	0.0035	0.4226	-0.1536	0.1458	-0.038	0.0628	0.1944	-0.0225	0.2431	5.508	-30.2462	-40.982
67	2.4782	2.3891	-3.6371	7.53	-3.4636	5.3508	0.2283	0.4766	0.4808	-0.9716	0.1978	-0.718	-0.3398	0.2754	-0.4001	0.5885	-0.0594	0.1702	0.4347	-0.0803	0.5558	15.0331	-20.913	-53.9503
68	7.5977	2.9941	-3.458	4.8498	-5.3543	7.2672	-0.4323	0.133	-0.0676	-0.4683	0.5515	0.6122	0.2552	-0.559	-0.1679	0.1761	0.0407	-0.0751	0.2082	-0.0431	0.3229	-2.2708	-38.3756	-38.8049
69	2.3355	2.4302	-0.4863	5.2778	-1.8734	0.7896	0.0458	-0.2099	0.4322	0.9126	-0.3667	0.6817	-0.38	-0.3304	0.2661	0.6185	-0.103	0.0869	0.3514	-0.0156	0.3263	12.5485	-6.1553	-34.006
70	2.2899	2.1027	-2.2215	6.0609	-1.148	2.8188	0.0851	-0.1814	-0.1226	0.6288	-0.2241	-0.4595	0.0226	0.3667	-0.0007	0.3513	-0.0947	-0.1526	0.312	0.0187	0.2944	18.8535	-13.3908	-37.1419
71	4.6984	1.8135	-1.3515	4.2797	-0.5522	3.8394	0.045	0.1812	0.0259	0.3641	0.11	0.5003	0.0193	-0.3142	-0.2723	0.2191	-0.0731	-0.0201	0.2734	-0.0297	0.3062	9.8946	-13.871	-36.8416

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 81:86)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 87:101)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 102:111)
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 112:121)
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 122:131)
6	X-RAY DIFFRACTION	6	chain 'A' and (resseq 132:148)
7	X-RAY DIFFRACTION	7	chain 'A' and (resseq 149:156)
8	X-RAY DIFFRACTION	8	chain 'A' and (resseq 157:163)
9	X-RAY DIFFRACTION	9	chain 'A' and (resseq 164:176)
10	X-RAY DIFFRACTION	10	chain 'A' and (resseq 177:185)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 81:101)
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 102:111)
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 112:136)
14	X-RAY DIFFRACTION	14	chain 'B' and (resseq 137:163)
15	X-RAY DIFFRACTION	15	chain 'B' and (resseq 164:177)
16	X-RAY DIFFRACTION	16	chain 'B' and (resseq 178:185)
17	X-RAY DIFFRACTION	17	chain 'C' and (resseq 81:86)
18	X-RAY DIFFRACTION	18	chain 'C' and (resseq 87:94)
19	X-RAY DIFFRACTION	19	chain 'C' and (resseq 95:101)
20	X-RAY DIFFRACTION	20	chain 'C' and (resseq 102:111)
21	X-RAY DIFFRACTION	21	chain 'C' and (resseq 112:121)
22	X-RAY DIFFRACTION	22	chain 'C' and (resseq 122:126)
23	X-RAY DIFFRACTION	23	chain 'C' and (resseq 127:136)
24	X-RAY DIFFRACTION	24	chain 'C' and (resseq 137:152)
25	X-RAY DIFFRACTION	25	chain 'C' and (resseq 153:163)
26	X-RAY DIFFRACTION	26	chain 'C' and (resseq 164:177)
27	X-RAY DIFFRACTION	27	chain 'C' and (resseq 178:186)
28	X-RAY DIFFRACTION	28	chain 'D' and (resseq 81:101)
29	X-RAY DIFFRACTION	29	chain 'D' and (resseq 102:111)
30	X-RAY DIFFRACTION	30	chain 'D' and (resseq 112:126)
31	X-RAY DIFFRACTION	31	chain 'D' and (resseq 127:131)
32	X-RAY DIFFRACTION	32	chain 'D' and (resseq 132:145)
33	X-RAY DIFFRACTION	33	chain 'D' and (resseq 146:152)
34	X-RAY DIFFRACTION	34	chain 'D' and (resseq 153:163)
35	X-RAY DIFFRACTION	35	chain 'D' and (resseq 164:185)
36	X-RAY DIFFRACTION	36	chain 'E' and (resseq 81:86)
37	X-RAY DIFFRACTION	37	chain 'E' and (resseq 87:94)
38	X-RAY DIFFRACTION	38	chain 'E' and (resseq 95:101)
39	X-RAY DIFFRACTION	39	chain 'E' and (resseq 102:111)
40	X-RAY DIFFRACTION	40	chain 'E' and (resseq 112:121)
41	X-RAY DIFFRACTION	41	chain 'E' and (resseq 122:131)
42	X-RAY DIFFRACTION	42	chain 'E' and (resseq 132:141)
43	X-RAY DIFFRACTION	43	chain 'E' and (resseq 142:148)
44	X-RAY DIFFRACTION	44	chain 'E' and (resseq 149:156)
45	X-RAY DIFFRACTION	45	chain 'E' and (resseq 157:163)
46	X-RAY DIFFRACTION	46	chain 'E' and (resseq 164:177)
47	X-RAY DIFFRACTION	47	chain 'E' and (resseq 178:185)
48	X-RAY DIFFRACTION	48	chain 'F' and (resseq 81:94)
49	X-RAY DIFFRACTION	49	chain 'F' and (resseq 95:101)
50	X-RAY DIFFRACTION	50	chain 'F' and (resseq 102:111)
51	X-RAY DIFFRACTION	51	chain 'F' and (resseq 112:126)
52	X-RAY DIFFRACTION	52	chain 'F' and (resseq 127:131)
53	X-RAY DIFFRACTION	53	chain 'F' and (resseq 132:136)
54	X-RAY DIFFRACTION	54	chain 'F' and (resseq 137:145)
55	X-RAY DIFFRACTION	55	chain 'F' and (resseq 146:152)
56	X-RAY DIFFRACTION	56	chain 'F' and (resseq 153:163)
57	X-RAY DIFFRACTION	57	chain 'F' and (resseq 164:177)
58	X-RAY DIFFRACTION	58	chain 'F' and (resseq 178:185)
59	X-RAY DIFFRACTION	59	chain 'G' and (resseq 81:86)
60	X-RAY DIFFRACTION	60	chain 'G' and (resseq 87:101)
61	X-RAY DIFFRACTION	61	chain 'G' and (resseq 102:121)
62	X-RAY DIFFRACTION	62	chain 'G' and (resseq 122:126)
63	X-RAY DIFFRACTION	63	chain 'G' and (resseq 127:136)
64	X-RAY DIFFRACTION	64	chain 'G' and (resseq 137:144)
65	X-RAY DIFFRACTION	65	chain 'G' and (resseq 145:152)
66	X-RAY DIFFRACTION	66	chain 'G' and (resseq 153:163)
67	X-RAY DIFFRACTION	67	chain 'G' and (resseq 164:176)
68	X-RAY DIFFRACTION	68	chain 'G' and (resseq 177:186)
69	X-RAY DIFFRACTION	69	chain 'H' and (resseq 81:101)
70	X-RAY DIFFRACTION	70	chain 'H' and (resseq 102:152)
71	X-RAY DIFFRACTION	71	chain 'H' and (resseq 153:185)

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