PDB-6p2a: Chimera of bacteriophage OBP gp146 central spike protein and a T4...

ID or keywords:

Entry

Database: PDB / ID: 6p2a

Title

Chimera of bacteriophage OBP gp146 central spike protein and a T4 gp5 beta-helix fragment

Components

CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

Keywords

VIRAL PROTEIN / Bacteriophage OBP / membrane piercing / central spike / cell puncturing device / beta helix / T4 gp5 / contractile injection system

Function / homology

Function and homology information

symbiont entry into host cell via disruption of host cell wall peptidoglycan / virus tail, baseplate / viral tail assembly / symbiont entry into host cell via disruption of host cell envelope / virus tail / symbiont entry into host / peptidoglycan catabolic process / cell wall macromolecule catabolic process / lysozyme / lysozyme activity ...
Similarity search - Function

Biological species

Enterobacteria phage T4 (virus)

Pseudomonas phage OBP (virus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Buth, S.A. / Shneider, M.M. / Leiman, P.G.

Funding support

Switzerland, 1items

Citation

Journal: To Be Published
Title: Chimera of bacteriophage OBP gp146 central spike protein and a T4 gp5 beta-helix fragment
Authors: Buth, S.A. / Shneider, M.M. / Leiman, P.G.

History

Deposition	May 21, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 27, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _citation.country / _database_2.pdbx_DOI ..._citation.country / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/p2/6p2a ftp://data.pdbj.org/pub/pdb/validation_reports/p2/6p2a	HTTPS FTP

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Related structure data

Related structure data	4jj2S S: Starting model for refinement
Similar structure data	4o8w-1 3vac-1 1w3a-d 6p22-d 3vac-2 2hb0-2 5wix-d 2hb0-1 7bxx-1 6mhj-d 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	#37 - Jan 2003 Serum Albumin similarity (1) #217 - Jan 2018 Opioid Receptors similarity (4) #9 - Sep 2000 Lysozyme similarity (4) #147 - Mar 2012 Rhodopsin similarity (2) #100 - Apr 2008 Adrenergic Receptors similarity (5) #164 - Aug 2013 Serotonin Receptor similarity (5) #136 - Apr 2011 Nanobodies similarity (4) #111 - Mar 2009 Hydrogenase similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #171 - Mar 2014 Neurotransmitter Transporters similarity (1) #27 - Mar 2002 Bacteriorhodopsin similarity (1) #61 - Jan 2005 Phenylalanine Hydroxylase similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#37 - Jan 2003
Serum Albumin
similarity (1)
#217 - Jan 2018
Opioid Receptors
similarity (4)
#9 - Sep 2000
Lysozyme
similarity (4)
#147 - Mar 2012
Rhodopsin
similarity (2)
#100 - Apr 2008
Adrenergic Receptors
similarity (5)
#164 - Aug 2013
Serotonin Receptor
similarity (5)
#136 - Apr 2011
Nanobodies
similarity (4)
#111 - Mar 2009
Hydrogenase
similarity (1)
#240 - Dec 2019
Hypoxia-Inducible Factors
similarity (1)
#244 - Apr 2020
Photosynthetic Supercomplexes
similarity (1)
#171 - Mar 2014
Neurotransmitter Transporters
similarity (1)
#27 - Mar 2002
Bacteriorhodopsin
similarity (1)
#61 - Jan 2005
Phenylalanine Hydroxylase
similarity (1)

Deposited unit

A: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

B: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

C: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

D: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

E: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

F: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

hetero molecules

92.9 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

B: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

C: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

hetero molecules

defined by author&software
Evidence: gel filtration
46.5 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

E: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

F: CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5

hetero molecules

defined by author&software
46.5 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	140.013, 140.013, 63.161
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	78
Space group name H-M	P4₃

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5 / Peptidoglycan hydrolase gp5 / Protein Gp5 Mass: 15188.354 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterobacteria phage T4 (virus), (gene. exp.) Pseudomonas phage OBP (virus) Plasmid: PEEVA2 / Gene: 5, OBP_146 / Details (production host): a PET-23A DERIVATIVE / Production host: Escherichia coli (E. coli) / Variant (production host): B834 / References: UniProt: P16009, UniProt: G9IA38, lysozyme

#1: Protein

CHIMERA OF BACTERIOPHAGE OBP GP146 AND A T4 GP5 / Peptidoglycan hydrolase gp5 / Protein Gp5

Mass: 15188.354 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Enterobacteria phage T4 (virus), (gene. exp.)

Pseudomonas phage OBP (virus)
Plasmid: PEEVA2 / Gene: 5, OBP_146 / Details (production host): a PET-23A DERIVATIVE / Production host:

Escherichia coli (E. coli) / Variant (production host): B834 / References: UniProt: P16009, UniProt: G9IA38, lysozyme

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Non-polymers , 6 types, 1208 molecules

#2: Chemical	ChemComp-FE2 / FE (II) ION Mass: 55.845 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe
#3: Chemical	ChemComp-STE / STEARIC ACID Mass: 284.477 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₈H₃₆O₂
#4: Chemical	ChemComp-ELA / 9-OCTADECENOIC ACID Mass: 282.461 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₈H₃₄O₂
#5: Chemical	ChemComp-PLM / PALMITIC ACID Mass: 256.424 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₆H₃₂O₂
#6: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1198 / Source method: isolated from a natural source / Formula: H₂O

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Details

Sequence details	T4 GP5 BETA HELIX FRAGMENT GP5G484-S559 EXTENDED BY A K259-A326 C-TERMINAL FRAGMENT FROM OBP GP146

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.4 Å³/Da / Density % sol: 63.79 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6 / Details: PEG3350 18-20% 100 mM Ammonium citrate / PH range: 6

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 3, 2013 / Details: DYNAMICALLY BENDABLE MIRROR
Radiation	Monochromator: SI(111) MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.9→49.502 Å / Num. obs: 193033 / % possible obs: 99.96 % / Redundancy: 6.8 % / B_iso Wilson estimate: 19.72 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.02825 / R_pim(I) all: 0.02825 / R_rim(I) all: 0.03996 / Net I/σ(I): 19.65
Reflection shell	Resolution: 1.9→1.968 Å / Redundancy: 6.3 % / R_merge(I) obs: 0.175 / Mean I/σ(I) obs: 4.43 / Num. unique obs: 19193 / CC_1/2: 0.922 / R_pim(I) all: 0.175 / R_rim(I) all: 0.2475 / % possible all: 99.98

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Processing

Software

Name	Version	Classification
PHENIX	(1.14_3260: ???)	refinement
XDS	March 30, 2013	data reduction
XDS	March 30, 2013	data scaling
PHASER	2.5.2	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4JJ2

4jj2

Resolution: 1.9→49.502 Å / SU ML: 0.15 / Cross valid method: FREE R-VALUE / σ(F): 1.93 / Phase error: 13.92

	R_factor	Num. reflection	% reflection
R_free	0.1579	9454	5 %
R_work	0.1266	-	-
obs	0.1282	188939	99.96 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 29.55 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→49.502 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6328	0	120	1198	7646

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.013	7228
X-RAY DIFFRACTION	f_angle_d	1.142	9841
X-RAY DIFFRACTION	f_dihedral_angle_d	11.044	4193
X-RAY DIFFRACTION	f_chiral_restr	0.076	1052
X-RAY DIFFRACTION	f_plane_restr	0.008	1346

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 (%)
1.9-1.9216	0.2408	312	0.2306	5982	X-RAY DIFFRACTION	100
1.9216-1.9442	0.2208	316	0.1982	6029	X-RAY DIFFRACTION	100
1.9442-1.9679	0.1806	315	0.1655	5967	X-RAY DIFFRACTION	100
1.9679-1.9928	0.1806	312	0.1542	5908	X-RAY DIFFRACTION	100
1.9928-2.0191	0.1898	318	0.1426	6029	X-RAY DIFFRACTION	100
2.0191-2.0467	0.1588	313	0.1324	6006	X-RAY DIFFRACTION	100
2.0467-2.076	0.1773	311	0.1327	5955	X-RAY DIFFRACTION	100
2.076-2.107	0.1863	318	0.1369	6030	X-RAY DIFFRACTION	100
2.107-2.1399	0.1652	315	0.1382	5950	X-RAY DIFFRACTION	100
2.1399-2.175	0.1685	322	0.1273	5978	X-RAY DIFFRACTION	100
2.175-2.2125	0.1592	309	0.1191	5917	X-RAY DIFFRACTION	100
2.2125-2.2527	0.1564	321	0.1171	6053	X-RAY DIFFRACTION	100
2.2527-2.296	0.1488	318	0.1099	5993	X-RAY DIFFRACTION	100
2.296-2.3429	0.1338	314	0.106	5932	X-RAY DIFFRACTION	100
2.3429-2.3938	0.1454	312	0.1063	5966	X-RAY DIFFRACTION	100
2.3938-2.4495	0.1542	322	0.1136	6064	X-RAY DIFFRACTION	100
2.4495-2.5108	0.1622	311	0.1212	5952	X-RAY DIFFRACTION	100
2.5108-2.5787	0.1531	314	0.1151	5944	X-RAY DIFFRACTION	100
2.5787-2.6545	0.153	321	0.116	6036	X-RAY DIFFRACTION	100
2.6545-2.7402	0.1617	320	0.1218	6026	X-RAY DIFFRACTION	100
2.7402-2.8381	0.1674	311	0.1173	5909	X-RAY DIFFRACTION	100
2.8381-2.9518	0.1392	317	0.1097	6010	X-RAY DIFFRACTION	100
2.9518-3.0861	0.1503	314	0.1129	5983	X-RAY DIFFRACTION	100
3.0861-3.2488	0.1517	318	0.1143	5990	X-RAY DIFFRACTION	100
3.2488-3.4522	0.14	314	0.1129	5957	X-RAY DIFFRACTION	100
3.4522-3.7187	0.1365	317	0.109	6021	X-RAY DIFFRACTION	100
3.7187-4.0928	0.1514	314	0.1212	5947	X-RAY DIFFRACTION	100
4.0928-4.6846	0.1176	313	0.1004	5983	X-RAY DIFFRACTION	100
4.6846-5.9006	0.1458	311	0.1331	6021	X-RAY DIFFRACTION	100
5.9006-49.5189	0.2433	311	0.2175	5947	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	0	0.001	-0.001	0.0204	-0.0224	0.025	-0.0621	0.0008	-0.019	-0.0045	-0.0015	-0.0264	0.0532	-0.0339	-0.0912	0.3961	0.1098	-0.0867	0.3373	-0.2225	0.4818	-37.0415	8.6237	31.1589
2	0.1099	-0.0542	0.0305	0.1376	-0.0205	0.0088	0.023	0.0112	0.0205	-0.0102	0.001	-0.0403	0.0205	0.0044	0.0909	0.4658	0.1158	0.1002	0.3565	-0.1801	0.3645	-29.4851	24.1694	26.2484
3	0.0134	-0.0134	-0.0136	0.063	0.0168	0.0136	0.0065	0.0202	-0.0142	-0.0741	-0.0156	0.0233	-0.0222	-0.0288	0.0013	0.3102	0.0861	-0.0653	0.3028	-0.2304	0.3918	-46.4846	21.8616	29.9578
4	0.0599	-0.0027	0.0078	0.0069	-0.0176	0.0469	0.0932	0.0108	0.0244	-0.0495	0.0235	-0.0291	-0.1064	0.0366	0.0846	0.3169	0.1082	0.0071	0.2412	-0.1508	0.3008	-33.8665	25.9832	41.0963
5	0.0048	0.0066	-0.0036	0.0246	-0.0095	0.0118	0.0371	0.0099	-0.0336	-0.1589	-0.0525	0.0629	-0.0239	0.0168	-0.0217	0.3151	0.09	-0.0214	0.3286	-0.1667	0.3469	-43.4058	36.5414	32.7742
6	0.0076	0.0063	0.0051	0.0048	0.0042	0.0034	-0.0283	0.0407	-0.0934	-0.0026	0.0125	0.1299	0.0306	-0.0563	0.0129	0.2199	0.055	-0.03	0.2236	-0.1214	0.3088	-46.0134	31.4159	47.7644
7	0.0097	-0.0078	0.0088	0.017	-0.0021	0.0151	0.065	-0.0015	-0.0391	-0.0575	0.0062	-0.0484	-0.052	0.0094	0.0166	0.2028	0.0372	0.0116	0.2105	-0.0732	0.2312	-40.0462	45.5049	43.828
8	0.0056	-0.0043	-0.0017	0.0042	0.0039	0.0083	-0.0202	-0.0025	-0.0818	-0.0195	-0.0874	0.0526	0.017	-0.0453	-0.0287	0.2303	0.0697	-0.0169	0.2358	-0.1055	0.3068	-53.2626	43.2335	50.3913
9	0.0467	-0.0362	0.0124	0.0901	0.0018	0.057	0.0125	-0.0241	-0.0922	0.0315	0.0243	-0.0451	0.0639	0.0468	0.1469	0.1126	0.0217	-0.0003	0.1261	-0.0446	0.1201	-52.8776	59.6657	61.2622
10	0.1321	-0.0025	-0.0001	0.0353	-0.0038	0.0409	-0.0034	-0.1172	0.1053	0.0349	0.0439	-0.087	-0.0952	0.0528	0.0313	0.1338	-0.0065	-0.0128	0.1352	-0.0364	0.0975	-60.8642	78.2186	80.6825
11	0.0349	0.0085	-0.0386	0.0054	-0.0163	0.057	-0.002	0.0214	-0.0156	-0.0213	0.0024	0.0009	0.0205	0.0074	-0.0436	0.6039	0.0497	0.0425	0.3689	-0.2454	0.3915	-40.048	17.4511	18.6706
12	0.0051	0.0003	-0.0061	0.0004	-0.0005	0.007	-0.007	0.0052	-0.0123	-0.0222	-0.0175	0.0418	0.0261	-0.0052	-0.0649	0.2764	0.0966	-0.0487	0.2802	-0.1932	0.3677	-36.0009	13.9671	35.3817
13	0.0085	-0.0136	0.0164	0.0228	-0.0268	0.0317	0.0098	0.0226	-0.0136	-0.0725	-0.0168	-0.0408	0.0334	0.0299	-0.0614	0.4182	0.1299	0.0503	0.3723	-0.1659	0.3358	-33.4248	29.4201	27.383
14	0.009	-0.0007	0.0002	0.0031	-0.0028	0.0032	-0.0051	0.0194	-0.0124	-0.0395	-0.0231	0.0566	0.0046	-0.0234	-0.0684	0.3044	0.0911	-0.0733	0.2573	-0.1896	0.3569	-47.3811	24.226	36.3276
15	0.026	-0.0062	0.0252	0.0014	-0.0057	0.0296	0.0797	0.0219	-0.0612	-0.0255	0.0384	-0.0441	-0.0191	0.0477	0.075	0.2498	0.0592	0.0155	0.236	-0.094	0.2904	-34.8039	31.1316	43.1117
16	0.0305	-0.0419	0.043	0.0911	-0.0994	0.1094	0.069	0.0281	-0.0272	-0.1251	-0.0245	0.0537	-0.0372	-0.0101	0.0299	0.2562	0.0738	-0.034	0.27	-0.1531	0.2779	-48.3691	38.921	37.5818
17	0.0058	-0.0049	-0.0032	0.0061	0.0051	0.0041	-0.0048	-0.0021	-0.0325	0.0396	0.0127	0.0358	0.0505	0.0337	0.0063	0.208	0.0605	-0.0093	0.1853	-0.0857	0.2557	-43.9964	36.8629	52.4389
18	0.0076	0.0035	-0.0147	0.0011	-0.0062	0.0274	0.0082	0.0071	-0.0043	-0.0722	-0.0272	0.0201	-0.0071	-0.0137	-0.0981	0.1512	0.0479	0.0066	0.1701	-0.1175	0.1898	-45.1603	50.0412	45.5943
19	0.0522	0.0002	0.0197	0.06	0.0549	0.0532	0.0198	0.0479	-0.0385	-0.0117	0.0096	-0.0186	0.0126	0.0427	0.0289	0.1038	0.0206	-0.0015	0.1132	-0.0401	0.1097	-52.6214	59.5062	61.5653
20	0.0943	-0.0148	0.0215	0.0813	0.0024	0.0883	0.0285	-0.0499	0.0843	0.0409	0.0439	0.0153	-0.0183	-0.0314	0.175	0.1096	0.0015	-0.0008	0.1052	-0.0283	0.1009	-64.2361	79.8745	76.8969
21	0.0078	-0.0219	-0.0454	0.3316	0.1028	0.2615	0.0579	0.0922	-0.0544	-0.2202	-0.0361	-0.0454	0.0231	0.0212	-0.039	0.4242	0.1531	-0.0212	0.3339	-0.2301	0.4157	-34.7146	18.3051	29.4969
22	0.0176	0.003	0.0142	0.0259	-0.0048	0.0137	-0.0179	0.0173	-0.017	-0.0932	-0.0329	0.048	-0.0119	-0.0428	-0.0795	0.3667	0.0873	0.0118	0.2903	-0.1557	0.2757	-36.6535	33.2755	29.7883
23	0.0169	-0.0121	-0.0017	0.0101	-0.0041	0.0147	-0.0164	0.0219	-0.0276	-0.0171	-0.0432	0.0856	0.0233	-0.0521	-0.1215	0.262	0.0812	-0.0668	0.2558	-0.1683	0.364	-47.9602	27.3999	40.9289
24	0.0023	-0.0004	-0.0015	0.0141	-0.0239	0.0683	0.0544	-0.0037	-0.0009	-0.005	0.0633	-0.0447	-0.04	0.0735	0.0341	0.234	0.0794	0.0281	0.2278	-0.0875	0.2746	-35.5293	38.4169	43.6295
25	0.009	0.0044	-0.0094	0.007	-0.0028	0.0113	0.0207	0.0234	-0.0542	-0.1274	-0.0734	0.0973	-0.0363	-0.0341	-0.018	0.1965	0.0628	-0.0301	0.2331	-0.1268	0.2792	-51.3656	41.477	42.0679
26	0.0205	-0.0032	-0.0193	0.0048	0.0154	0.0517	-0.011	-0.0078	-0.0183	-0.0212	0.0193	-0.0334	0.0308	0.0381	0.0422	0.1689	0.0523	0.0066	0.1517	-0.1001	0.2206	-48.6164	47.2789	53.9002
27	0.0465	0.032	-0.0216	0.0357	0.0042	0.0333	0.0255	-0.0018	-0.0755	0.0428	0.0029	-0.1058	0.0461	0.1116	-0	0.1296	0.0182	-0.0066	0.1527	-0.0273	0.1486	-52.4784	61.3713	65.1578
28	0.0093	0.0031	-0.0065	0.0085	-0.0015	0.004	-0.0038	0.0532	0.0658	-0.0663	0.0235	-0.0488	-0.0825	0.0455	-0	0.1274	-0.0174	-0.0003	0.1178	-0.0235	0.1287	-57.0985	80.8751	72.1473
29	0.032	-0.0317	-0.0535	0.0316	0.0505	0.1022	0.0104	-0.1203	0.0916	0.0647	0.0635	-0.0215	-0.0411	0.0535	0.0584	0.1626	0.0029	0.0003	0.17	-0.0417	0.1366	-63.7248	83.1454	84.0903
30	0.0084	-0.0053	-0.0035	0.005	0.0008	0.0021	-0.0227	-0.0423	0.0526	-0.0066	0.0174	0.0037	-0.0186	-0.016	0	0.422	0.1237	-0.0175	0.3425	-0.1349	0.5004	-35.9029	59.3792	68.4572
31	0.0139	-0.0013	0.0125	0.0144	-0.0033	0.0112	0.023	-0.0414	0.0366	0.0415	0.0273	-0.0347	0.0167	0.067	0.0273	0.5244	0.175	-0.0607	0.4439	-0.2414	0.4501	-18.8771	58.5165	72.1293
32	0.0147	-0.0027	0.0118	0.0207	-0.0068	0.0107	-0.0151	-0.0289	0.0058	0.0337	0.0155	0.0022	0.0186	-0.0077	0.016	0.4233	0.1483	0.1468	0.3158	-0.0579	0.3034	-29.0435	44.8239	69.0815
33	0.0151	0.0366	0.0004	0.0899	0.0068	0.0535	0.0517	-0.0191	0.0445	0.0292	0.0269	0.0108	-0.0436	0.0427	0.2	0.3238	0.1206	0.0004	0.2542	-0.1482	0.3072	-19.739	53.6639	57.5239
34	0.0225	-0.0023	0.0206	0.0018	0.002	0.0292	-0.1491	-0.1162	-0.0018	0.142	0.0799	-0.0016	0.0032	0.0268	-0.0359	0.3709	0.1322	0.0282	0.3531	-0.1029	0.304	-13.9411	41.4417	65.8955
35	0.0057	-0.0018	-0.0059	0.0016	0.0016	0.0055	-0.0906	-0.0673	0.0188	0.0404	-0.0068	0.09	0.0035	-0.0308	-0	0.2742	0.0601	0.0517	0.2197	-0.0471	0.3025	-20.923	40.6341	50.7925
36	0.0063	-0.0002	-0.0074	0.004	0.0021	0.0091	-0.0658	-0.0659	0.0716	0.057	0.0692	-0.0073	0.017	0.0652	-0.005	0.1906	0.056	-0.0283	0.2434	-0.1126	0.2738	-5.884	38.5101	54.4286
37	0.0454	0.0142	-0.0482	0.0444	-0.0296	0.0559	-0.122	-0.0202	-0.0001	0.1028	0.0147	0.1015	-0.0165	-0.0244	-0.1629	0.1865	0.0225	0.0235	0.1594	-0.05	0.2059	-8.7143	29.0153	46.1227
38	0.0244	-0.0286	0.0185	0.0358	-0.0229	0.0138	-0.0052	-0.003	0.042	0.0149	-0.0013	0.0654	-0.0223	0.0061	0	0.1335	-0.0038	0.0131	0.1242	-0.0121	0.1273	-1.0277	16.7558	33.8679
39	0.023	-0.0079	-0.0342	0.0089	0.0156	0.0501	-0.0283	-0.033	0.0474	-0.1006	0.0434	-0.1059	-0.057	0.0996	-0	0.1417	-0.0044	0.0281	0.1455	0.0097	0.1312	11.8908	3.4614	17.3862
40	0.0719	0.0214	0.0364	0.0101	0.0044	0.0284	0.041	0.0137	0.0464	-0.0127	-0.0003	-0.0201	-0.0319	-0.0488	0.0577	0.6081	0.2175	0.1273	0.6293	-0.1596	0.3921	-29.1285	52.3981	80.61
41	0.0072	-0.0038	-0.0064	0.002	0.0032	0.0051	-0.1109	-0.0163	0.0723	0.06	-0.0122	0.0039	-0.0232	-0.0469	-0.0001	0.3722	0.0917	0.0472	0.2858	-0.0946	0.4337	-30.5169	58.5463	63.1249
42	0.0102	-0.0128	-0.0033	0.0179	0.0068	0.0073	-0.0423	-0.0605	0.0609	0.0287	0.0126	-0.0135	0.0055	0.0004	0.0127	0.4389	0.1561	-0.0924	0.4331	-0.2112	0.3419	-16.0044	52.449	71.1223
43	0.011	-0.0077	0.0078	0.0394	0.0107	0.0129	-0.051	-0.0474	-0.0353	0.0346	-0.0022	0.0399	0.0088	-0.0239	-0.1123	0.338	0.1338	0.0985	0.2729	-0.0632	0.2796	-27.6702	42.7488	62.7603
44	0.0834	0.0994	-0.1097	0.1185	-0.1305	0.1443	0.0683	-0.0155	0.0757	0.0183	0.0944	-0.0607	-0.0338	0.0492	0.1148	0.2352	0.0776	-0.0457	0.2502	-0.1326	0.3165	-15.7447	50.2773	55.4261
45	0.1312	0.0431	0.0792	0.0174	0.0054	0.182	-0.086	-0.1262	-0.0425	0.1082	0.0708	0.0072	0.0264	0.0784	-0.0486	0.2501	0.0909	0.0649	0.2481	-0.073	0.195	-15.5102	34.6247	61.0829
46	0.0022	-0.0032	-0.0029	0.0045	0.0038	0.0047	0.0043	0.0225	-0.0031	-0.0366	0.0168	-0.0423	-0.023	-0.0157	0	0.2334	0.0316	0.0016	0.1811	-0.0463	0.2302	-15.6029	39.3506	46.1864
47	0.0216	0.0084	0.0255	0.0395	-0.0408	0.101	-0.1338	-0.0894	0.0405	0.0971	0.0442	-0.0433	0.0363	0.0349	-0.0114	0.234	0.0479	0.0271	0.2308	-0.0653	0.2978	-4.6878	31.2514	52.5915
48	0.0316	0.0653	-0.0331	0.227	-0.1798	0.3102	0.0011	-0.0241	0.0144	0.0469	-0.0343	-0.0247	0.0026	0.0201	-0.1024	0.0881	-0.0083	-0.0062	0.0839	-0.0254	0.0961	-0.7767	21.3307	36.9957
49	0.0048	0.0097	0.0139	0.0287	0.0214	0.0409	-0.0218	-0.0103	-0.019	-0.0682	0.0311	-0.0392	0.0206	0.0217	-0	0.1196	0.0086	0.023	0.124	0.0016	0.1165	11.372	0.1284	21.5155
50	0.0125	0.0083	-0.0049	0.0056	-0.0032	0.0021	0.038	-0.0419	0.0373	0.0764	0.0195	0.014	0.0179	0.0732	0.0793	0.6184	0.1911	-0.0462	0.5128	-0.283	0.5404	-23.0777	64.6032	72.6625
51	0.0746	-0.0335	0.0341	0.0169	-0.0124	0.0196	-0.002	-0.056	0.0475	0.0622	0.0415	-0.0221	-0.0047	-0.0094	0.0409	0.5418	0.2186	0.1306	0.5133	-0.0864	0.3632	-29.8713	47.6682	75.2317
52	0.0038	-0.0053	-0.0007	0.0179	-0.0026	0.0205	0.0172	-0.0323	0.0174	0.0105	0.0717	0.0051	0.0424	0.0268	0.0257	0.3917	0.0981	0.0032	0.2667	-0.1172	0.3732	-25.6974	56.2674	59.7283
53	0.1006	-0.0427	0.0246	0.0194	-0.0064	0.0192	-0.1427	-0.0934	-0.0196	0.1132	0.0658	-0.0192	0.0655	0.034	-0.0717	0.3923	0.1487	-0.0017	0.3618	-0.1646	0.2928	-15.0209	46.0394	68.9465
54	0.0118	-0.0061	0.0049	0.0284	0.0163	0.0239	-0.1115	-0.0058	-0.0563	0.0544	-0.0082	0.1051	0.0318	-0.0136	-0.0495	0.3314	0.0691	0.0836	0.2708	-0.0444	0.2886	-25.1518	41.4966	56.6906
55	0.0528	0.0173	-0.0109	0.0929	-0.1109	0.1345	0.0118	-0.0099	0.0456	-0.0228	0.1105	-0.047	-0.0173	0.0844	0.0581	0.2657	0.0497	-0.0569	0.2041	-0.1143	0.269	-9.5712	44.9437	55.1124
56	0.036	-0.0125	0.0046	0.0098	0.0069	0.013	-0.1317	-0.0611	-0.0465	0.0867	0.0564	0.0848	0.0586	0.037	-0.034	0.2338	0.0574	0.0575	0.1704	-0.0519	0.227	-15.7587	30.4216	55.3103
57	0.0034	0.0004	0.0023	0.0032	0.0021	0.0025	0.0535	0.0017	0.0389	0.0038	-0.0041	-0.037	-0.0725	-0.0258	-0	0.216	0.0165	-0.0161	0.1977	-0.0633	0.2566	-8.9807	37.0037	43.4774
58	0.1086	-0.0364	0.1003	0.0361	-0.0106	0.117	-0.0492	-0.0007	0.1171	-0.0172	-0.0075	0.0262	-0.0454	0.0532	-0.0295	0.1374	0.0065	0.0009	0.1193	-0.021	0.1444	-1.4585	20.2896	36.741
59	0.0178	-0.0082	0.0082	0.0277	-0.0033	0.0034	0.0094	-0.0445	-0.0344	-0.072	0.019	-0.0758	0.0013	0.096	-0	0.1299	-0.0081	0.0238	0.1521	-0.0026	0.128	15.1071	2.7028	20.746

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 483 through 492 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 493 through 502 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 503 through 512 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 513 through 522 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 523 through 532 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 533 through 542 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 543 through 552 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 553 through 562 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 563 through 602 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 603 through 627 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 483 through 492 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 493 through 502 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 503 through 512 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 513 through 522 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 523 through 532 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 533 through 542 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 543 through 552 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 553 through 562 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 563 through 602 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 603 through 627 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 482 through 511 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 512 through 521 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 522 through 531 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 532 through 541 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 542 through 551 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 552 through 571 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 572 through 601 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 602 through 614 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 615 through 627 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 483 through 492 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 493 through 502 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 503 through 512 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 513 through 522 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 523 through 532 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 533 through 542 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 543 through 552 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 553 through 572 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 573 through 602 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 603 through 627 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 483 through 492 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 493 through 502 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 503 through 512 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 513 through 522 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 523 through 532 )
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 533 through 542 )
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 543 through 552 )
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 553 through 562 )
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 563 through 602 )
49	X-RAY DIFFRACTION	49	chain 'E' and (resid 603 through 627 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 483 through 492 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 493 through 502 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 503 through 512 )
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 513 through 522 )
54	X-RAY DIFFRACTION	54	chain 'F' and (resid 523 through 532 )
55	X-RAY DIFFRACTION	55	chain 'F' and (resid 533 through 542 )
56	X-RAY DIFFRACTION	56	chain 'F' and (resid 543 through 552 )
57	X-RAY DIFFRACTION	57	chain 'F' and (resid 553 through 562 )
58	X-RAY DIFFRACTION	58	chain 'F' and (resid 563 through 602 )
59	X-RAY DIFFRACTION	59	chain 'F' and (resid 603 through 627 )

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