PDB-2wln: POTASSIUM CHANNEL FROM MAGNETOSPIRILLUM MAGNETOTACTICUM

ID or keywords:

Entry

Database: PDB / ID: 2wln

Title

POTASSIUM CHANNEL FROM MAGNETOSPIRILLUM MAGNETOTACTICUM

Components

POTASSIUM CHANNEL

Keywords

METAL TRANSPORT / INTEGRAL MEMBRANE PROTEIN /

IONIC CHANNEL /

ION TRANSPORT / TRANSPORT

Function / homology

Function and homology information

inward rectifier potassium channel activity / monoatomic ion channel complex / identical protein binding
Similarity search - Function

Biological species

MAGNETOSPIRILLUM MAGNETOTACTICUM (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.44 Å

Authors

Clarke, O.B. / Caputo, A.T. / Smith, B.J. / Gulbis, J.M.

Citation

Journal: Cell(Cambridge,Mass.) / Year: 2010
Title: Domain Reorientation and Rotation of an Intracellular Assembly Regulate Conduction in Kir Potassium Channels.
Authors: Clarke, O.B. / Caputo, A.T. / Hill, A.P. / Vandenberg, J.I. / Smith, B.J. / Gulbis, J.M.

History

Deposition	Jun 24, 2009	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 9, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jun 27, 2012	Group: Database references / Refinement description / Version format compliance
Revision 1.2	Apr 17, 2013	Group: Source and taxonomy
Revision 1.3	May 8, 2019	Group: Data collection / Experimental preparation / Other Category: exptl_crystal_grow / pdbx_database_proc / pdbx_database_status Item: _exptl_crystal_grow.method / _pdbx_database_status.recvd_author_approval
Revision 1.4	Dec 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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.pdbx_dist_value / _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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 700

SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2wln.cif.gz	911.4 KB	Display	PDBx/mmCIF format
PDB format	pdb2wln.ent.gz	772.9 KB	Display	PDB format
PDBx/mmJSON format	2wln.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/wl/2wln ftp://data.pdbj.org/pub/pdb/validation_reports/wl/2wln	HTTPS FTP

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Related structure data

Related structure data	2wlhC 2wliC 2wljC 2wlkC 2wllC 2wlmC 2wloC 2x6aC 2x6bC 2x6cC 1xl4S 1xl6 S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2wlh-1 1xl4-1 4lp8-1 2x6b-1 6o9v-1 2wlm-d 2g2i-3 2wlj-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#38 - Feb 2003 Potassium Channels similarity (2) #223 - Jul 2018 Piezo1 Mechanosensitive Channel similarity (2)

Deposited unit

A: POTASSIUM CHANNEL

B: POTASSIUM CHANNEL

C: POTASSIUM CHANNEL

D: POTASSIUM CHANNEL

E: POTASSIUM CHANNEL

F: POTASSIUM CHANNEL

G: POTASSIUM CHANNEL

H: POTASSIUM CHANNEL

hetero molecules

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

1

A: POTASSIUM CHANNEL

B: POTASSIUM CHANNEL

C: POTASSIUM CHANNEL

D: POTASSIUM CHANNEL

hetero molecules

defined by author&software
135 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: POTASSIUM CHANNEL

F: POTASSIUM CHANNEL

G: POTASSIUM CHANNEL

H: POTASSIUM CHANNEL

hetero molecules

defined by author&software
135 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	106.680, 109.060, 146.390
Angle α, β, γ (deg.)	73.95, 82.30, 89.88
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	CHAIN A AND (RESSEQ 137:184 OR RESSEQ 193:275 OR RESSEQ 285:295 )
2	1	1	CHAIN B AND (RESSEQ 137:184 OR RESSEQ 193:275 OR RESSEQ 285:295 )
3	1	1	CHAIN C AND (RESSEQ 137:184 OR RESSEQ 193:275 OR RESSEQ 285:295 )
4	1	1	CHAIN D AND (RESSEQ 137:184 OR RESSEQ 193:275 OR RESSEQ 285:295 )
5	1	1	CHAIN E AND (RESSEQ 137:184 OR RESSEQ 193:275 OR RESSEQ 285:295 )
6	1	1	CHAIN F AND (RESSEQ 137:184 OR RESSEQ 193:275 OR RESSEQ 285:295 )
7	1	1	CHAIN G AND (RESSEQ 137:184 OR RESSEQ 193:275 OR RESSEQ 285:295 )
8	1	1	CHAIN H AND (RESSEQ 137:184 OR RESSEQ 193:275 OR RESSEQ 285:295 )
1	1	2	CHAIN A AND (RESSEQ 34:136 )
2	1	2	CHAIN B AND (RESSEQ 34:136 )
3	1	2	CHAIN C AND (RESSEQ 34:136 )
4	1	2	CHAIN D AND (RESSEQ 34:136 )
5	1	2	CHAIN E AND (RESSEQ 34:136 )
6	1	2	CHAIN F AND (RESSEQ 34:136 )
7	1	2	CHAIN G AND (RESSEQ 34:136 )
8	1	2	CHAIN H AND (RESSEQ 34:136 )
1	1	3	CHAIN A AND (RESSEQ 12:27 )
2	1	3	CHAIN B AND (RESSEQ 12:27 )
3	1	3	CHAIN C AND (RESSEQ 12:27 )
4	1	3	CHAIN D AND (RESSEQ 12:27 )
5	1	3	CHAIN E AND (RESSEQ 12:27 )
6	1	3	CHAIN F AND (RESSEQ 12:27 )
7	1	3	CHAIN G AND (RESSEQ 12:27 )
8	1	3	CHAIN H AND (RESSEQ 12:27 )

NCS ensembles :

ID
1
2
3

#1: Protein	POTASSIUM CHANNEL / / KIRBAC3.1 Mass: 33782.766 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) MAGNETOSPIRILLUM MAGNETOTACTICUM (bacteria) Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): STAR / References: UniProt: D9N164*PLUS
#2: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: K
Sequence details	RESIDUES 5-295 CORRESPOND TO GENBANK ACCESSION ZP_00055625, WITH LEU285ILE CONFLICT.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 6.75 Å³/Da / Density % sol: 81.8 % Description: THESE ARE THE STATISTICS FOR THE RAW STRUCTURE FACTORS. THE STRUCTURE WAS REFINED AGAINST DATA ANISOTROPICALLY SCALED AND ELLIPSOIDALLY TRUNCATED USING THE DIFFRACTION ANISOTROPY SERVER, ...Description: THESE ARE THE STATISTICS FOR THE RAW STRUCTURE FACTORS. THE STRUCTURE WAS REFINED AGAINST DATA ANISOTROPICALLY SCALED AND ELLIPSOIDALLY TRUNCATED USING THE DIFFRACTION ANISOTROPY SERVER, AND THESE STRUCTURE FACTORS HAVE BEEN DEPOSITED WITH THE PDB.
Crystal grow	Method: vapor diffusion, sitting drop / pH: 7.5 Details: PRECIPITANT: 15 % PEG 400 2.5 % PEG 4000 2.5 % PEG 8000 10 % GLYCEROL 90 MM HEPES PH 7.5 PROTEIN: KIRBAC3.1, 8MG/ML 150MM KCL 20MM TRIS PH 8.0 0.05% TDM 10MM EDTA 4MM LDAO PROTEIN AND ...Details: PRECIPITANT: 15 % PEG 400 2.5 % PEG 4000 2.5 % PEG 8000 10 % GLYCEROL 90 MM HEPES PH 7.5 PROTEIN: KIRBAC3.1, 8MG/ML 150MM KCL 20MM TRIS PH 8.0 0.05% TDM 10MM EDTA 4MM LDAO PROTEIN AND PRECIPITANT WERE MIXED IN A 1:1 RATIO AND EQUILIBRATED AGAINST A RESERVOIR OF PRECIPITANT SOLUTION IN A SITTING DROP VAPOUR DIFFUSION SET-UP.

Crystal

Density Matthews: 6.75 Å³/Da / Density % sol: 81.8 %
Description: THESE ARE THE STATISTICS FOR THE RAW STRUCTURE FACTORS. THE STRUCTURE WAS REFINED AGAINST DATA ANISOTROPICALLY SCALED AND ELLIPSOIDALLY TRUNCATED USING THE DIFFRACTION ANISOTROPY SERVER, ...

Crystal grow

Method: vapor diffusion, sitting drop / pH: 7.5
Details: PRECIPITANT: 15 % PEG 400 2.5 % PEG 4000 2.5 % PEG 8000 10 % GLYCEROL 90 MM HEPES PH 7.5 PROTEIN: KIRBAC3.1, 8MG/ML 150MM KCL 20MM TRIS PH 8.0 0.05% TDM 10MM EDTA 4MM LDAO PROTEIN AND ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 1
Detector	Type: MARRESEARCH / Detector: CCD / Date: Jul 31, 2008
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 3.6→70 Å / Num. obs: 94851 / % possible obs: 97 % / Observed criterion σ(I): -3 / Redundancy: 1.9 % / B_iso Wilson estimate: 91.74 Å² / R_merge(I) obs: 0.18 / Net I/σ(I): 4.1
Reflection shell	Resolution: 3.6→3.79 Å / Redundancy: 1.9 % / R_merge(I) obs: 0.86 / Mean I/σ(I) obs: 1.6 / % possible all: 97.1

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1XL4

1xl4

Resolution: 3.44→15 Å / SU ML: 0.01 / σ(F): 1.96 / Phase error: 30.17 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2725	3918	5.1 %
R_work	0.266	-	-
obs	0.2664	76716	93.18 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 58.327 Å² / k_sol: 0.291 e/Å³

Displacement parameters

B_iso mean: 0 Å²

	B_aniso -1	B_aniso -2
1-	0 Å²	0 Å²
2-	-	0 Å²
3-	-	-

Refinement step

Cycle: LAST / Resolution: 3.44→15 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17661	0	6	0	17667

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.019	18110
X-RAY DIFFRACTION	f_angle_d	1.671	24636
X-RAY DIFFRACTION	f_dihedral_angle_d	18.188	6198
X-RAY DIFFRACTION	f_chiral_restr	0.085	2856
X-RAY DIFFRACTION	f_plane_restr	0.007	3115

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	1149	X-RAY DIFFRACTION	POSITIONAL
1	2	B	1149	X-RAY DIFFRACTION	POSITIONAL	0.207
1	3	C	1149	X-RAY DIFFRACTION	POSITIONAL	0.219
1	4	D	1149	X-RAY DIFFRACTION	POSITIONAL	0.242
1	5	E	1149	X-RAY DIFFRACTION	POSITIONAL	0.194
1	6	F	1149	X-RAY DIFFRACTION	POSITIONAL	0.216
1	7	G	1149	X-RAY DIFFRACTION	POSITIONAL	0.179
1	8	H	1149	X-RAY DIFFRACTION	POSITIONAL	0.24
2	1	A	778	X-RAY DIFFRACTION	POSITIONAL
2	2	B	778	X-RAY DIFFRACTION	POSITIONAL	0.156
2	3	C	778	X-RAY DIFFRACTION	POSITIONAL	0.182
2	4	D	778	X-RAY DIFFRACTION	POSITIONAL	0.195
2	5	E	778	X-RAY DIFFRACTION	POSITIONAL	0.318
2	6	F	778	X-RAY DIFFRACTION	POSITIONAL	0.402
2	7	G	778	X-RAY DIFFRACTION	POSITIONAL	0.157
2	8	H	778	X-RAY DIFFRACTION	POSITIONAL	0.157
3	1	A	112	X-RAY DIFFRACTION	POSITIONAL
3	2	B	112	X-RAY DIFFRACTION	POSITIONAL	0.001
3	3	C	112	X-RAY DIFFRACTION	POSITIONAL	0.001
3	4	D	112	X-RAY DIFFRACTION	POSITIONAL	0.001
3	5	E	112	X-RAY DIFFRACTION	POSITIONAL	0.001
3	6	F	112	X-RAY DIFFRACTION	POSITIONAL	0.001
3	7	G	112	X-RAY DIFFRACTION	POSITIONAL	0.001
3	8	H	112	X-RAY DIFFRACTION	POSITIONAL	0.001

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 (%)
3.4413-3.5627	0	0	0.4042	5480	X-RAY DIFFRACTION	66
3.5627-3.7033	0.4001	292	0.3666	6879	X-RAY DIFFRACTION	88
3.7033-3.869	0.3342	790	0.3475	7060	X-RAY DIFFRACTION	95
3.869-4.0692	0.3347	351	0.3211	7588	X-RAY DIFFRACTION	97
4.0692-4.3184	0.2526	325	0.2736	7658	X-RAY DIFFRACTION	97
4.3184-4.6426	0.2551	549	0.2488	7502	X-RAY DIFFRACTION	97
4.6426-5.0932	0.2436	230	0.2372	7824	X-RAY DIFFRACTION	98
5.0932-5.7927	0.2786	576	0.2365	7458	X-RAY DIFFRACTION	98
5.7927-7.1633	0.2444	400	0.2435	7676	X-RAY DIFFRACTION	98
7.1633-15	0.2216	405	0.2019	7673	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	0.5903	-1.6264	-0.0602	-0.5626	-2.8156	1.7367	-0.3146	-0.0418	-0.68	-0.3165	0.3011	-1.0182	-0.3147	0.8075	-0	1.4972	0.0837	0.2593	1.0651	-0.0963	1.4379	74.2156	-15.5303	-59.4218
2	2.8496	0.1296	-2.473	1.4658	-1.7699	1.1497	-0.8739	0.5845	0.2104	-1.166	-0.4748	0.5757	1.1931	-0.5729	0	1.5911	0.0653	0.5709	1.0143	0.0495	1.0415	66.6139	-16.9269	-87.1401
3	0.0554	0.1091	0.0821	0.1741	0.1838	0.1481	0.3285	-0.7593	0.5726	-0.579	-1.6412	-0.0273	-0.3476	0.3379	0	2.8388	-0.0841	0.8099	2.0574	-0.3201	1.5635	62.1054	-19.7612	-108.2103
4	0.3226	-0.0105	-0.205	0.0112	0.0427	0.0837	2.0552	-0.1879	0.5042	-2.8207	0.5351	-0.7705	-0.0891	-0.9811	0	2.2034	0.4495	0.2086	1.7935	0.0562	1.0474	62.3286	-13.2895	-98.5324
5	0.2572	-0.8066	-0.4446	0.2581	-0.2679	-0.13	-0.1749	1.1055	0.0215	-1.2636	0.6638	-0.3214	1.1259	-0.1824	0	2.3731	-0.3444	0.2527	1.2775	0.1576	0.7725	53.6997	-18.8588	-98.4629
6	-0.0551	0.2061	-0.108	0.9519	-0.9573	0.5895	-0.1296	-0.9635	0.6327	-0.8468	-0.4103	-0.6242	0.4666	-1.1266	0	1.2512	0.2187	0.2073	0.6137	-0.067	0.8163	60.0391	-8.5181	-74.4954
7	5.6332	1.3347	2.5541	5.5403	-0.6819	8.0947	-0.3653	-0.3435	-0.228	0.713	0.0898	-0.3909	0.4262	0.7395	-0	0.8167	0.0188	-0.0225	0.8301	-0.2322	1.0277	72.3292	3.3038	-42.5256
8	-0.0839	-0.0767	-0.1975	0.0734	-0.0343	-0.0385	-0.6498	-1.6706	-1.4893	1.3914	-0.7783	0.5117	2.0329	-0.2143	0	2.9218	0.4123	0.0344	2.3095	-0.0905	1.5649	77.7312	-20.4894	-33.0423
9	0.066	0.0695	0.018	0.0871	0.3234	0.302	-1.0995	-0.0525	4.7532	1.0545	-0.9787	0.0595	-1.7337	0.7576	-0	1.584	-0.1756	-0.2963	1.1253	0.064	2.5276	68.0955	26.539	-48.9363
10	-1.2303	3.464	-2.3978	1.0138	-0.4948	1.9099	-0.7612	0.3928	-1.0398	1.2095	0.045	0.5423	-1.0775	-1.2763	-0	1.185	0.0394	-0.1048	0.9652	-0.2019	1.2502	43.1914	-27.3423	-60.161
11	1.1634	0.9109	-0.4583	2.1257	0.9914	0.3935	-0.027	0.3728	0.1977	-1.6494	-0.0937	-0.0435	0.1313	-0.7002	-0	1.6655	-0.3201	-0.0168	1.1135	-0.459	1.1871	41.9506	-18.6513	-87.6996
12	0.1053	-0.1265	0.0711	-0.0207	0.0637	0.0033	-0.5063	0.3149	-0.8755	-0.6005	0.3165	-0.6244	0.0625	-1.5875	0	2.7961	-0.5262	0.2329	2.203	-0.235	1.1256	39.4895	-13.3877	-108.8199
13	-0.196	0.1959	-0.1463	0.2636	0.0353	-0.1677	0.7435	-0.1609	-0.3708	-0.6528	0.0384	-0.5435	2.901	-1.2757	0	2.759	0.0057	0.0565	1.9134	-0.0186	0.7814	45.5866	-14.0073	-99.0033
14	0.2311	0.9028	-0.0342	1.0915	0.3493	0.1399	2.1464	0.9876	0.3741	-1.4232	-1.1981	-2.1687	-0.209	-0.6455	-0	1.5201	-0.3088	-0.308	1.3537	0.1396	1.1793	40.1833	-5.3795	-98.6342
15	0.9888	1.1446	-0.6116	1.1092	0.7099	0.8747	-0.4406	1.0635	-0.1013	0.3057	-0.1808	-0.1794	-0.8283	1.3104	0	0.9263	-0.5107	-0.1746	0.8881	-0.0763	0.7747	50.2233	-12.3421	-75.2467
16	4.5971	-2.8793	-2.2437	5.0212	-1.7689	9.782	0.1966	-0.7287	-0.1157	-0.0059	-0.2565	-0.021	0.0713	1.1828	-0	0.8221	-0.0199	-0.0386	1.0225	0.0118	1.0284	62.1416	-26.2254	-43.2816
17	0.1526	0.0057	0.1739	0.119	-0.0662	0.1312	-1.1489	0.0173	0.6096	1.7073	-0.4956	0.1709	0.0136	-1.477	0	1.432	0.0408	0.0256	1.4521	-0.1572	1.5434	38.3158	-31.2834	-33.7267
18	-0.0289	0.0518	-0.117	-0.1196	-0.0531	0.0262	-0.5136	-0.1911	1.0925	-1.6818	0.8501	-4.6178	-0.5316	-0.0621	0	1.1725	0.025	0.0156	2.866	1.0285	3.1581	85.8485	-22.3607	-50.0186
19	0.6153	-2.4955	0.68	-0.207	0.921	1.6834	0.1352	-0.557	1.1352	0.4319	0.3808	1.3848	-0.4078	-0.5512	0	1.4294	0.0768	0.0768	1.2554	-0.0568	1.3579	31.3557	3.4042	-59.5251
20	1.7516	2.1034	2.1644	2.7569	-0.4456	1.4826	-0.2065	-0.2618	0.0907	-2.2659	-0.8642	-1.858	-0.028	0.502	-0.0754	1.3716	0.0762	-0.1957	1.122	0.2455	0.8064	40.1116	5.9939	-87.2518
21	0.0717	0.0687	0.1002	0.0142	-0.0807	-0.2101	-0.719	0.571	-0.3305	-1.5707	-0.6338	3.6191	-1.2417	-0.7118	-0	2.4688	0.3039	0.1251	2.1453	0.6942	1.3975	45.7683	9.3887	-108.1131
22	0.0876	-0.0458	-0.019	-0.0148	0.1507	-0.1698	1.2443	1.2106	0.9213	-1.2127	0.231	-0.4327	-0.6414	-0.7257	0	1.8725	-0.0418	0.0562	1.8389	0.4099	1.2577	45.0125	2.8825	-98.609
23	1.2079	-0.393	0.2242	0.0383	0.9573	-0.271	0.0669	0.7468	0.593	0.7075	1.2457	0.9388	-0.4071	-1.9721	0	1.7892	-0.0238	0.1596	1.1459	-0.002	0.9491	53.591	8.2836	-97.7516
24	0.621	-0.1468	0.788	1.4643	1.1107	0.461	-0.6647	0.1664	-0.5804	-1.4626	-0.1958	-0.1775	-0.3374	-0.1538	0	1.2946	0.1444	-0.0049	0.8893	0.246	0.6872	46.2131	-2.9396	-75.026
25	4.307	0.5352	-1.954	4.8435	0.9333	5.9639	0.2397	-0.3485	0.089	0.4857	0.0285	0.3008	-0.3096	-0.6841	-0	0.8998	0.0592	0.0815	0.8941	0.1632	1.0718	33.1192	-15.8625	-43.1635
26	-0.0046	-0.0652	-0.0783	-0.0221	0.1824	-0.0911	-0.564	0.1343	1.6475	1.1376	-3.5003	-0.1153	-2.5704	0.9254	0	2.9202	0.1928	0.4505	1.5944	-0.0129	2.1235	27.6969	7.5978	-32.9734
27	-0.1376	0.0195	-0.1949	0.0143	0.0096	0.0316	-1.0966	0.2044	-4.5283	-0.2344	-1.8691	-0.7739	2.3562	2.7697	-0	1.9206	-0.1098	0.4151	1.4973	-0.1964	2.6512	37.1162	-39.3329	-50.5247
28	-0.9231	2.4281	1.827	1.8242	-0.0349	2.0004	0.2301	0.0681	1.0085	-1.1899	-0.3722	-0.9418	-1.0642	0.715	-0	0.9322	0.0496	0.0604	1.0772	0.0882	1.1879	62.7902	15.365	-59.4158
29	1.2938	1.4804	1.4266	1.5436	-0.7287	0.9458	-0.9938	1.2016	-1.334	-1.2729	-0.4043	-0.0389	0.3316	0.2763	-0	1.5867	0.0674	0.4963	0.9227	0.1856	0.9711	64.7359	7.718	-86.392
30	0.0933	-0.0042	-0.0372	-0.0082	-0.0682	-0.0348	-0.0141	0.85	1.1992	-0.7433	-1.1165	0.3281	-2.136	0.921	0	2.3497	0.2635	0.5546	2.3933	0.4523	0.8662	68.5878	3.002	-107.4351
31	0.103	0.1033	-0.3308	0.1938	0.0872	0.0018	1.3753	2.6518	1.2257	-0.706	0.6163	-0.215	-1.3125	-1.4602	0	2.4663	-0.1809	0.5782	1.662	0.4018	1.03	61.8152	3.499	-98.0018
32	0.2492	1.0607	0.0907	0.7582	0.3197	-0.3769	1.482	1.3514	1.4356	-0.5352	-1.2807	-0.7251	-1.8822	0.7141	0.001	1.8235	-0.2347	0.4059	0.9527	-0.1217	0.9731	67.1797	-5.1928	-97.6277
33	1.6621	0.7141	0.782	1.115	-0.6534	0.5605	-0.6992	0.2845	0.7805	-1.3089	0.9112	0.7757	0.7495	-0.324	0	1.1686	-0.292	0.2236	0.8004	0.0643	0.6261	55.6302	0.9741	-74.722
34	3.6263	-0.843	0.726	4.8932	2.564	8.334	0.2675	-0.613	0.3546	0.0858	-0.3385	0.1475	0.381	-0.574	-0	0.7562	-0.0771	0.2064	0.9586	-0.0066	1.0126	43.1425	13.5468	-42.5563
35	0.0187	0.0968	0.1208	0.4107	0.229	-0.0128	0.0817	-1.8718	-0.7467	1.1425	0.4411	-0.0417	-0.8063	3.4405	-0	1.3547	-0.1412	-0.0561	1.8055	-0.3926	1.4887	67.0568	18.3252	-32.4615
36	-0.0644	0.0151	0.136	0.0603	-0.0001	-0.0069	0.1243	-1.7925	-1.3001	-1.5547	0.0533	2.9421	-0.7131	0.7538	0	1.5255	-0.3106	-0.0369	4.1224	-1.8949	3.1848	19.6842	10.0712	-49.9889
37	-0.5896	-2.345	0.3563	1.8536	1.5283	2.6835	-0.6027	0.4159	0.9094	-0.2731	0.1549	0.7246	0.4503	-1.2101	0	0.7932	0.0024	0.105	1.2041	0.1879	1.2968	-10.1094	-39.2047	-23.2297
38	0.5976	-1.6984	1.4697	2.0654	0.4632	1.2379	-0.4114	0.3228	-1.151	2.3617	-0.0046	0.2269	-0.9637	-0.7791	-0	2.0815	-0.0008	0.5037	0.5587	-0.2078	0.9462	-12.6116	-46.9769	4.2953
39	-0.0504	0.2409	-0.1789	0.0868	-0.1532	0.0832	-0.2467	-1.5841	1.2945	0.9839	-0.6191	-2.0056	0.8549	0.841	0	2.8437	0.2395	0.3007	2.4785	-0.207	1.2343	-16.1996	-51.3447	25.1989
40	-0.4102	-0.5261	0.0945	0.2928	0.0073	0.1499	0.4321	-0.8133	1.046	2.894	0.6298	1.2114	-0.3895	0.7211	0	2.7504	0.0414	0.634	1.3615	0.0335	0.9144	-9.5865	-51.1845	15.837
41	0.7931	-1.6183	0.4556	1.3589	-0.5913	-0.0216	0.2583	-0.4755	1.218	0.3662	-0.9774	1.0066	0.6727	-0.0496	-0	2.1642	0.1162	0.4164	1.5486	0.1326	0.9627	-14.9788	-59.7757	15.3866
42	1.4085	-1.1723	0.9705	1.0661	0.4473	0.6437	-0.7161	-0.1111	0.0527	-0.1399	0.758	-1.7282	1.5086	0.5071	0	1.2129	0.1162	0.4348	0.7466	-0.1305	0.8901	-3.498	-53.5962	-7.5092
43	2.6311	1.1491	1.0331	6.2718	-1.1035	8.6186	-0.0657	0.647	-0.0232	-0.5097	0.0858	-0.2984	0.0788	0.4512	-0	0.6557	0.0487	0.1852	0.9269	0.0075	1.0546	8.8781	-40.9046	-39.6468
44	0.1023	-0.1852	-0.0539	0.1214	-0.1558	-0.0524	-0.7072	-0.4244	0.2244	-1.9157	-0.958	-0.2207	-0.8394	-1.5223	-0	0.9125	0.185	-0.1214	1.5833	0.2799	2.069	-14.8539	-35.9553	-49.5548
45	-0.0353	-0.0218	0.0355	-0.0033	0.0789	-0.0919	-0.004	1.291	-1.5499	1.8669	-0.8737	-3.5593	-1.606	0.6713	0	1.4243	0.2169	-0.1151	3.8566	1.8324	3.2149	32.3517	-44.3099	-32.2511
46	0.7264	1.1615	-0.4874	0.343	2.9627	2.1772	0.2969	0.2235	-0.5993	-0.1449	-0.0913	1.3491	0.2491	-0.7526	-0	1.5053	-0.0287	0.1167	1.0999	0.0479	1.6257	-22.1222	-70.0444	-22.8477
47	2.249	0.3895	-1.6656	1.3511	1.2888	0.9011	0.2361	-0.61	-0.2018	0.2917	-0.4729	-0.6065	0.6329	-0.0452	-0	1.4476	-0.0447	0.4587	0.9235	0.0425	1.0861	-14.4714	-71.5767	4.8293
48	-0.0024	-0.2536	-0.1398	0.0443	0.0423	-0.1096	1.1942	-1.8375	2.2897	0.8179	-0.9639	2.6943	-0.5155	0.1338	0	3.1266	0.1543	0.5703	1.5052	0.2014	1.7989	-9.6897	-73.9171	26.1844
49	0.4482	0.2141	0.2517	0.1861	-0.2216	0.1233	-0.1324	-0.0548	-1.6733	2.1912	1.2386	-0.1077	-0.909	-0.079	-0	2.8257	0.0503	0.5421	1.4972	0.3032	0.8206	-10.1658	-68.0358	16.1891
50	0.5674	0.3273	0.2814	-0.0163	-0.0782	-0.3688	-0.0205	-0.3965	0.1184	3.153	0.8526	1.3176	2.188	-1.089	-0	2.2592	0.0699	0.2869	1.4048	0.1062	0.9304	-1.4175	-73.2737	16.2316
51	0.9702	-0.3245	-0.2427	1.0008	1.3661	0.6627	-0.5488	0.4263	0.1699	0.9888	0.6712	1.5089	-1.5614	0.1719	0	1.0758	-0.1949	0.1715	0.7684	0.0044	0.7858	-7.4975	-63.1075	-7.2989
52	4.7743	-1.2593	2.9463	5.417	-0.6537	9.1418	-0.1423	0.1874	-0.0736	-0.922	-0.0051	0.2488	0.6632	-0.6558	-0	0.709	-0.0505	0.0548	0.8757	0.2043	1.0547	-20.2763	-51.0807	-39.6552
53	0.0606	0.1252	-0.0397	-0.0167	0.1512	-0.0726	-0.6869	1.0107	-0.6591	-1.019	-1.4804	-0.1332	2.5623	-0.5221	-0	3.2546	-0.6036	-0.2374	1.9571	-0.0134	1.6529	-25.7561	-74.8391	-49.1435
54	0.1554	-0.1484	0.1376	0.0195	0.0105	0.0465	-1.1889	1.0107	4.5058	-0.5345	-0.8608	0.0908	-3.2894	0.3519	-0	1.7822	0.4014	-0.1696	1.6134	0.3147	2.7031	-15.8603	-27.8153	-33.2203
55	-0.5119	-1.6531	-0.9371	0.8451	-0.7049	2.3073	-0.079	0.2649	-0.574	0.5327	-0.2499	-0.1974	0.0914	1.0474	0	1.0234	-0.0889	-0.0239	1.0277	-0.0141	1.2431	8.7755	-81.9096	-22.2364
56	2.1618	-0.6165	-1.7448	2.7649	-1.5927	0.7744	0.0241	-1.3951	-0.1854	0.4189	-0.0229	-0.0847	-0.9647	0.0981	-0	1.1878	0.2012	0.0221	1.177	0.1861	0.6705	10.2505	-73.2998	5.5844
57	0.8458	-1.8654	-0.1779	5.42	0.6566	0.4219	-0.3514	1.5916	-1.8874	0.8182	-1.7264	3.6282	-0.1002	-0.7328	-0.0647	3.7058	0.2091	-0.4413	2.6182	0.731	0.6442	13.0148	-67.8273	26.4972
58	0.2144	-0.0279	-0.1121	0.286	-0.1148	0.4035	0.3257	-1.2925	0.1404	2.3132	2.442	-0.0313	-0.1513	0.4715	0	2.7488	0.223	-0.4579	1.5185	-0.2834	0.5604	6.581	-68.5173	16.802
59	0.0199	-0.5328	0.0286	0.6497	-0.3236	0.0508	0.6685	1.551	1.3725	1.0834	-0.3368	-1.0877	0.4755	0.4745	0	1.9469	-0.1493	0.1746	1.2901	0.0806	0.9066	12.2336	-59.9891	16.3475
60	1.8316	-0.4388	-0.8544	0.3929	-0.5742	0.8464	-0.009	-1.3959	-1.3275	0.0735	0.3238	-0.27	-1.9934	-1.9566	-0	1.3896	0.3532	0.2287	0.9317	0.1077	0.6623	1.885	-66.9833	-6.9909
61	4.4799	1.6922	-2.8003	7.7482	3.2326	8.6784	0.304	0.9158	0.1155	-0.0978	-0.2805	0.418	-0.1674	-0.6837	-0	0.6038	0.1163	-0.0631	0.9804	0.1463	1.0015	-10.1208	-80.5178	-39.0897
62	0.122	0.1149	0.0574	0.3761	0.3204	0.054	-1.2233	0.2994	0.2833	-0.2265	1.0441	0.4857	0.5846	2.8142	0	1.1927	0.0187	0.1383	1.6558	-0.3069	1.6826	13.6675	-85.7555	-48.641
63	-0.0477	-0.006	-0.1963	-0.0975	0.1021	-0.0509	-0.8528	0.8478	1.9587	-0.1766	-0.0705	4.3421	0.9408	-0.1391	-0	2.8557	0.683	0.4168	3.2897	-1.9223	3.3323	-33.611	-76.7996	-31.9578
64	0.7812	3.4973	0.9583	0.4621	-2.2137	1.6431	-0.1103	-0.7702	-0.5955	-0.6168	0.2622	-1.0604	-0.5296	1.285	0	1.2653	-0.1332	0.022	1.1313	-0.0531	1.565	20.7848	-51.2212	-22.6806
65	2.2187	-0.1365	1.263	0.8032	-1.3251	0.7742	0.2439	-0.3295	-0.5659	1.1663	-0.9654	0.9495	-1.9513	-0.8997	-0	1.711	-0.0933	-0.0818	1.0409	-0.2792	0.9699	12.0126	-48.7197	5.0873
66	-0.0819	0.0411	-0.0071	0.139	0.065	-0.08	-1.5585	-0.1571	0.324	1.1595	-0.7718	-0.9421	-0.5443	-0.7132	-0	3.5008	0.2673	-0.5303	2.7184	-1.0665	1.4952	6.6927	-44.846	25.6539
67	0.2963	0.0536	0.1037	-0.1249	-0.2361	0.0155	0.7711	-0.9055	-0.0684	1.9593	0.8361	-2.433	-1.244	1.1606	-0.0001	2.4606	-0.6125	0.2625	1.8823	-0.4065	0.7157	7.2309	-51.7412	16.434
68	0.6542	0.894	-0.0557	0.3894	-0.5056	0.0039	-0.7732	-1.1099	0.0332	1.7043	1.5798	0.564	-0.4857	0.0535	-0	2.0092	0.1615	0.3429	1.284	-0.0455	1.2069	-1.3153	-46.2787	15.5527
69	0.9375	0.4611	1.2701	1.4452	-1.0986	0.7007	-0.2535	0.8103	-0.6	1.5538	-0.1385	-1.5654	0.0822	-1.5936	-0	1.4411	-0.1914	0.1582	0.6967	-0.1032	0.8058	5.9224	-57.5789	-7.1556
70	5.1954	0.2386	-2.1319	2.0144	-0.3568	6.0108	0.0588	0.4398	-0.0773	-0.2642	0.221	-0.4961	-0.5951	0.3298	-0	0.9258	0.073	0.1145	0.8074	-0.1359	1.2194	18.8106	-70.3498	-39.222
71	-0.0357	0.1572	-0.0236	0.0011	-0.2346	-0.0462	0.3323	-0.2351	2.5894	-0.2727	-1.5097	0.2615	-1.8055	0.0726	-0	2.5381	-0.3022	0.3757	1.7267	0.0147	1.9248	24.3026	-46.8649	-49.2342
72	-0.0301	0.0577	-0.2642	0.1139	0.093	0.0714	0.3756	0.8805	-5.7625	-0.3057	-1.5616	0.443	3.428	-0.4426	0	1.9908	0.2425	0.7328	0.9926	0.1744	2.8282	14.5597	-93.5523	-32.2923

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND RESID 12:43
2	X-RAY DIFFRACTION	2	CHAIN A AND RESID 44:71
3	X-RAY DIFFRACTION	3	CHAIN A AND RESID 72:81
4	X-RAY DIFFRACTION	4	CHAIN A AND RESID 82:100
5	X-RAY DIFFRACTION	5	CHAIN A AND RESID 101:120
6	X-RAY DIFFRACTION	6	CHAIN A AND RESID 121:137
7	X-RAY DIFFRACTION	7	CHAIN A AND (RESID 138:182 OR RESID 194:274 OR RESID 286:299)
8	X-RAY DIFFRACTION	8	CHAIN A AND RESID 183:193
9	X-RAY DIFFRACTION	9	CHAIN A AND RESID 275:285
10	X-RAY DIFFRACTION	10	CHAIN B AND RESID 12:43
11	X-RAY DIFFRACTION	11	CHAIN B AND RESID 44:71
12	X-RAY DIFFRACTION	12	CHAIN B AND RESID 72:81
13	X-RAY DIFFRACTION	13	CHAIN B AND RESID 82:100
14	X-RAY DIFFRACTION	14	CHAIN B AND RESID 101:120
15	X-RAY DIFFRACTION	15	CHAIN B AND RESID 121:137
16	X-RAY DIFFRACTION	16	CHAIN B AND (RESID 138:182 OR RESID 194:274 OR RESID 286:299)
17	X-RAY DIFFRACTION	17	CHAIN B AND RESID 183:193
18	X-RAY DIFFRACTION	18	CHAIN B AND RESID 275:285
19	X-RAY DIFFRACTION	19	CHAIN C AND RESID 12:43
20	X-RAY DIFFRACTION	20	CHAIN C AND RESID 44:71
21	X-RAY DIFFRACTION	21	CHAIN C AND RESID 72:81
22	X-RAY DIFFRACTION	22	CHAIN C AND RESID 82:100
23	X-RAY DIFFRACTION	23	CHAIN C AND RESID 101:120
24	X-RAY DIFFRACTION	24	CHAIN C AND RESID 121:137
25	X-RAY DIFFRACTION	25	CHAIN C AND (RESID 138:182 OR RESID 194:274 OR RESID 286:299)
26	X-RAY DIFFRACTION	26	CHAIN C AND RESID 183:193
27	X-RAY DIFFRACTION	27	CHAIN C AND RESID 275:285
28	X-RAY DIFFRACTION	28	CHAIN D AND RESID 12:43
29	X-RAY DIFFRACTION	29	CHAIN D AND RESID 44:71
30	X-RAY DIFFRACTION	30	CHAIN D AND RESID 72:81
31	X-RAY DIFFRACTION	31	CHAIN D AND RESID 82:100
32	X-RAY DIFFRACTION	32	CHAIN D AND RESID 101:120
33	X-RAY DIFFRACTION	33	CHAIN D AND RESID 121:137
34	X-RAY DIFFRACTION	34	CHAIN D AND (RESID 138:182 OR RESID 194:274 OR RESID 286:299)
35	X-RAY DIFFRACTION	35	CHAIN D AND RESID 183:193
36	X-RAY DIFFRACTION	36	CHAIN D AND RESID 275:285
37	X-RAY DIFFRACTION	37	CHAIN E AND RESID 12:43
38	X-RAY DIFFRACTION	38	CHAIN E AND RESID 44:71
39	X-RAY DIFFRACTION	39	CHAIN E AND RESID 72:81
40	X-RAY DIFFRACTION	40	CHAIN E AND RESID 82:100
41	X-RAY DIFFRACTION	41	CHAIN E AND RESID 101:120
42	X-RAY DIFFRACTION	42	CHAIN E AND RESID 121:137
43	X-RAY DIFFRACTION	43	CHAIN E AND (RESID 138:182 OR RESID 194:274 OR RESID 286:299)
44	X-RAY DIFFRACTION	44	CHAIN E AND RESID 183:193
45	X-RAY DIFFRACTION	45	CHAIN E AND RESID 275:285
46	X-RAY DIFFRACTION	46	CHAIN F AND RESID 12:43
47	X-RAY DIFFRACTION	47	CHAIN F AND RESID 44:71
48	X-RAY DIFFRACTION	48	CHAIN F AND RESID 72:81
49	X-RAY DIFFRACTION	49	CHAIN F AND RESID 82:100
50	X-RAY DIFFRACTION	50	CHAIN F AND RESID 101:120
51	X-RAY DIFFRACTION	51	CHAIN F AND RESID 121:137
52	X-RAY DIFFRACTION	52	CHAIN F AND (RESID 138:182 OR RESID 194:274 OR RESID 286:299)
53	X-RAY DIFFRACTION	53	CHAIN F AND RESID 183:193
54	X-RAY DIFFRACTION	54	CHAIN F AND RESID 275:285
55	X-RAY DIFFRACTION	55	CHAIN G AND RESID 12:43
56	X-RAY DIFFRACTION	56	CHAIN G AND RESID 44:71
57	X-RAY DIFFRACTION	57	CHAIN G AND RESID 72:81
58	X-RAY DIFFRACTION	58	CHAIN G AND RESID 82:100
59	X-RAY DIFFRACTION	59	CHAIN G AND RESID 101:120
60	X-RAY DIFFRACTION	60	CHAIN G AND RESID 121:137
61	X-RAY DIFFRACTION	61	CHAIN G AND (RESID 138:182 OR RESID 194:274 OR RESID 286:299)
62	X-RAY DIFFRACTION	62	CHAIN G AND RESID 183:193
63	X-RAY DIFFRACTION	63	CHAIN G AND RESID 275:285
64	X-RAY DIFFRACTION	64	CHAIN H AND RESID 12:43
65	X-RAY DIFFRACTION	65	CHAIN H AND RESID 44:71
66	X-RAY DIFFRACTION	66	CHAIN H AND RESID 72:81
67	X-RAY DIFFRACTION	67	CHAIN H AND RESID 82:100
68	X-RAY DIFFRACTION	68	CHAIN H AND RESID 101:120
69	X-RAY DIFFRACTION	69	CHAIN H AND RESID 121:137
70	X-RAY DIFFRACTION	70	CHAIN H AND (RESID 138:182 OR RESID 194:274 OR RESID 286:299)
71	X-RAY DIFFRACTION	71	CHAIN H AND RESID 183:193
72	X-RAY DIFFRACTION	72	CHAIN H AND RESID 275:285

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