PDB-4lmx: Light harvesting complex PE555 from the cryptophyte Hemiselmis an...

ID or keywords:

Entry

Database: PDB / ID: 4lmx

Title

Light harvesting complex PE555 from the cryptophyte Hemiselmis andersenii CCMP644

Components

(cryptophyte phycoerythrin (alpha- ...) x 3
cryptophyte phycoerythrin (beta chain)

Keywords

PHOTOSYNTHESIS /

thylakoid lumen

Function / homology

Function and homology information

phycobilisome / chloroplast thylakoid membrane /

photosynthesis
Similarity search - Function

Biological species

Hemiselmis andersenii (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.8 Å

Authors

Harrop, S.J. / Wilk, K.E. / Curmi, P.M.G.

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2014
Title: Single-residue insertion switches the quaternary structure and exciton states of cryptophyte light-harvesting proteins.
Authors: Harrop, S.J. / Wilk, K.E. / Dinshaw, R. / Collini, E. / Mirkovic, T. / Teng, C.Y. / Oblinsky, D.G. / Green, B.R. / Hoef-Emden, K. / Hiller, R.G. / Scholes, G.D. / Curmi, P.M.

History

Deposition	Jul 11, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 18, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jul 16, 2014	Group: Database references
Revision 1.2	Sep 20, 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 / database_2 / pdbx_initial_refinement_model / software / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _software.name / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4lmx.cif.gz	618.1 KB	Display	PDBx/mmCIF format
PDB format	pdb4lmx.ent.gz	518.4 KB	Display	PDB format
PDBx/mmJSON format	4lmx.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/lm/4lmx ftp://data.pdbj.org/pub/pdb/validation_reports/lm/4lmx	HTTPS FTP

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Related structure data

Related structure data	4lm6C 4lmsC 1qgwS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	2dbu-2 4a5q-2 4ott-d 4hva-d 2dbx-2 4a5q-1 3lfl-2 2xh9-2 6unl-d 3wd6-6 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

4lm6C

4lmsC

1qgwS

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	#137 - May 2011 Cytochrome bc1 similarity (1)

Deposited unit

A: cryptophyte phycoerythrin (alpha-2 chain)

B: cryptophyte phycoerythrin (beta chain)

C: cryptophyte phycoerythrin (alpha-1 chain)

D: cryptophyte phycoerythrin (beta chain)

E: cryptophyte phycoerythrin (alpha-1/alpha-2 chain)

F: cryptophyte phycoerythrin (beta chain)

G: cryptophyte phycoerythrin (alpha-1/alpha-2 chain)

H: cryptophyte phycoerythrin (beta chain)

I: cryptophyte phycoerythrin (alpha-1/alpha-2 chain)

J: cryptophyte phycoerythrin (beta chain)

K: cryptophyte phycoerythrin (alpha-1/alpha-2 chain)

L: cryptophyte phycoerythrin (beta chain)

hetero molecules

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

1

A: cryptophyte phycoerythrin (alpha-2 chain)

B: cryptophyte phycoerythrin (beta chain)

C: cryptophyte phycoerythrin (alpha-1 chain)

D: cryptophyte phycoerythrin (beta chain)

hetero molecules

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

2

E: cryptophyte phycoerythrin (alpha-1/alpha-2 chain)

F: cryptophyte phycoerythrin (beta chain)

G: cryptophyte phycoerythrin (alpha-1/alpha-2 chain)

H: cryptophyte phycoerythrin (beta chain)

hetero molecules

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

3

I: cryptophyte phycoerythrin (alpha-1/alpha-2 chain)

J: cryptophyte phycoerythrin (beta chain)

K: cryptophyte phycoerythrin (alpha-1/alpha-2 chain)

L: cryptophyte phycoerythrin (beta chain)

hetero molecules

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

Unit cell

Length a, b, c (Å)	66.073, 76.741, 142.593
Angle α, β, γ (deg.)	90.00, 92.86, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Cryptophyte phycoerythrin (alpha- ... , 3 types, 6 molecules ACEGIK

#1: Protein	cryptophyte phycoerythrin (alpha-2 chain) Mass: 6628.628 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Hemiselmis andersenii (eukaryote) / Strain: CCMP644 / References: UniProt: U5TBJ3*PLUS
#3: Protein	cryptophyte phycoerythrin (alpha-1 chain) Mass: 7019.024 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Hemiselmis andersenii (eukaryote) / Strain: CCMP644 / References: UniProt: U5TBU5*PLUS
#4: Protein	cryptophyte phycoerythrin (alpha-1/alpha-2 chain) Mass: 7072.145 Da / Num. of mol.: 4 / Fragment: SEE REMARK 999 / Source method: isolated from a natural source / Source: (natural) Hemiselmis andersenii (eukaryote) / Strain: CCMP644 / References: UniProt: U5TBJ3*PLUS

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Protein , 1 types, 6 molecules BDFHJL

#2: Protein	cryptophyte phycoerythrin (beta chain) Mass: 18406.949 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Source: (natural) Hemiselmis andersenii (eukaryote) / Strain: CCMP644 / References: UniProt: U5T8W0*PLUS

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Non-polymers , 3 types, 2219 molecules

#5: Chemical	ChemComp-PEB / PHYCOERYTHROBILIN / Phycoerythrobilin Mass: 588.694 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: C₃₃H₄₀N₄O₆
#6: Chemical	ChemComp-DBV / 15,16-DIHYDROBILIVERDIN Mass: 584.662 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃₃H₃₆N₄O₆
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 2195 / Source method: isolated from a natural source / Formula: H₂O

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Details

Sequence details	THERE ARE THREE ALPHA1:BETA:ALPHA2:BETA COMPLEXES IN THE ASYMMETRIC UNIT. COMPLEXES 2 AND 3 HAVE ...THERE ARE THREE ALPHA1:BETA:ALPHA2:BETA COMPLEXES IN THE ASYMMETRIC UNIT. COMPLEXES 2 AND 3 HAVE ALPHA CHAINS MODELED AS A 50:50 MIXTURE OF ALPHA1 AND ALPHA2 CHAINS.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.37 Å³/Da / Density % sol: 48.09 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 25% PEG10000, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 0.97934 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 12, 2010
Radiation	Monochromator: Double crystal cryo-cooled Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97934 Å / Relative weight: 1
Reflection	Resolution: 1.8→142.416 Å / Num. all: 131955 / Num. obs: 131573 / % possible obs: 99.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.6 % / B_iso Wilson estimate: 15.2 Å² / R_merge(I) obs: 0.079 / R_sym value: 0.079 / Net I/σ(I): 11
Reflection shell	Resolution: 1.8→1.9 Å / Redundancy: 2.6 % / R_merge(I) obs: 0.488 / Mean I/σ(I) obs: 2.9 / Num. unique all: 18707 / R_sym value: 0.488 / % possible all: 97.7

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Processing

Software

Name	Version	Classification
Blu-Ice	ICE	data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.7.2_867)	refinement
XDS		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1QGW

1qgw

Resolution: 1.8→18.636 Å / SU ML: 0.41 / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / σ(F): 1.35 / σ(I): 0 / Phase error: 21.09 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2139	6623	5.04 %	RANDOM
R_work	0.1581	-	-	-
obs	0.1609	131521	99.78 %	-
all	-	131521	-	-

Solvent computation

Shrinkage radii: 0.73 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 49.108 Å² / k_sol: 0.348 e/Å³

Displacement parameters

B_iso mean: 15.2 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.8222 Å²	0 Å²	-2.931 Å²
2-	-	4.9496 Å²	0 Å²
3-	-	-	-5.7718 Å²

Refinement step

Cycle: LAST / Resolution: 1.8→18.636 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10710	0	1032	2195	13937

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	12043
X-RAY DIFFRACTION	f_angle_d	1.076	16316
X-RAY DIFFRACTION	f_dihedral_angle_d	15.195	4303
X-RAY DIFFRACTION	f_chiral_restr	0.067	1718
X-RAY DIFFRACTION	f_plane_restr	0.003	2061

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 (%)
1.8-1.8204	0.3021	242	0.2343	4110	X-RAY DIFFRACTION	100
1.8204-1.8418	0.309	197	0.2248	4213	X-RAY DIFFRACTION	100
1.8418-1.8643	0.2595	206	0.213	4119	X-RAY DIFFRACTION	100
1.8643-1.8879	0.2764	230	0.2139	4155	X-RAY DIFFRACTION	100
1.8879-1.9127	0.2813	242	0.1926	4143	X-RAY DIFFRACTION	100
1.9127-1.9388	0.2217	205	0.1755	4140	X-RAY DIFFRACTION	100
1.9388-1.9665	0.2633	232	0.1724	4138	X-RAY DIFFRACTION	100
1.9665-1.9958	0.2493	216	0.173	4185	X-RAY DIFFRACTION	100
1.9958-2.027	0.2373	192	0.1734	4184	X-RAY DIFFRACTION	100
2.027-2.0602	0.2357	216	0.1733	4139	X-RAY DIFFRACTION	100
2.0602-2.0957	0.2368	232	0.1688	4120	X-RAY DIFFRACTION	100
2.0957-2.1337	0.2257	221	0.1571	4206	X-RAY DIFFRACTION	100
2.1337-2.1747	0.2212	224	0.1564	4103	X-RAY DIFFRACTION	100
2.1747-2.219	0.2269	221	0.1565	4181	X-RAY DIFFRACTION	100
2.219-2.2672	0.2238	237	0.1549	4136	X-RAY DIFFRACTION	100
2.2672-2.3198	0.2151	234	0.1509	4155	X-RAY DIFFRACTION	100
2.3198-2.3777	0.2017	224	0.1494	4136	X-RAY DIFFRACTION	100
2.3777-2.4419	0.2198	207	0.1518	4183	X-RAY DIFFRACTION	100
2.4419-2.5136	0.2419	217	0.1609	4156	X-RAY DIFFRACTION	100
2.5136-2.5945	0.2329	233	0.163	4168	X-RAY DIFFRACTION	100
2.5945-2.687	0.1898	205	0.1498	4185	X-RAY DIFFRACTION	100
2.687-2.7942	0.2143	223	0.1487	4150	X-RAY DIFFRACTION	100
2.7942-2.9209	0.2215	221	0.1563	4181	X-RAY DIFFRACTION	100
2.9209-3.0743	0.205	215	0.155	4178	X-RAY DIFFRACTION	100
3.0743-3.2659	0.2092	221	0.1524	4190	X-RAY DIFFRACTION	100
3.2659-3.5165	0.2099	237	0.1488	4153	X-RAY DIFFRACTION	100
3.5165-3.8676	0.1794	213	0.1441	4220	X-RAY DIFFRACTION	100
3.8676-4.4207	0.179	214	0.1361	4193	X-RAY DIFFRACTION	99
4.4207-5.5451	0.1759	211	0.1423	4216	X-RAY DIFFRACTION	99
5.5451-18.6367	0.1888	235	0.1665	4162	X-RAY DIFFRACTION	97

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	4.0769	0.0652	3.091	0.9396	0.2754	3.7711	-0.0348	-0.1851	0.1295	0.0824	-0.0241	-0.0117	-0.2425	0.0898	0.0846	0.1122	-0.0564	0.0184	0.083	0.001	0.0805	40.8285	-0.551	6.6668
2	4.2241	0.5067	-1.1617	6.1573	0.3574	0.6956	0.0882	0.203	0.5388	0.1561	-0.0189	0.1409	-0.4173	-0.1257	-0.1281	0.3049	0.0335	-0.0365	0.1075	0.0578	0.2063	31.7051	6.3238	-5.1731
3	0.2369	0.3134	-0.5137	0.4117	-0.6796	1.111	0.0825	-0.0579	0.1287	0.1647	-0.0404	0.1629	-0.4297	0.1639	0.0277	0.1959	-0.0529	0.0035	0.0508	-0.0079	0.1263	40.4226	0.5702	11.5717
4	6.2114	3.6505	0.7422	6.924	0.4972	0.1228	-0.172	-0.0162	-0.0618	-0.2495	0.1844	0.0214	-0.0721	0.0362	-0.0201	0.0772	-0.014	0.0431	0.0947	-0.0285	0.0849	33.5104	-13.1267	26.9891
5	6.744	0.1557	0.8786	7.1075	-0.3638	4.785	0.1383	0.4975	-0.6281	-0.0083	0.1196	0.0834	0.8461	0.0645	-0.2124	0.1548	0.0429	0.0363	0.1289	-0.007	0.174	33.5015	-23.7144	22.0405
6	0.3804	-0.0575	0.2466	0.1885	0.7856	3.9244	-0.1503	0.3998	0.2565	-0.5571	0.2912	-0.0156	-0.191	0.0585	-0.1201	0.3899	-0.207	-0.0217	0.2633	0.0579	0.2125	50.4716	5.3094	1.8791
7	5.9114	0.8754	2.5885	0.513	1.2157	2.9418	0.0532	-0.5829	0.6893	0.4847	0.1792	-0.3451	-0.446	0.3886	-0.098	0.4313	-0.1197	-0.1035	0.2211	-0.0495	0.3042	43.2236	9.0897	4.4359
8	4.7564	-1.533	0.1778	6.4924	-2.177	4.5567	0.0573	0.5165	0.5542	-0.4791	0.0908	-0.4397	-0.0627	0.3328	-0.0949	0.1295	-0.0516	0.0393	0.2023	0.0075	0.1818	46.6454	-2.5947	-8.8782
9	0.6824	0.1856	-0.6502	0.9804	-2.6339	7.6887	0.0035	0.0328	-0.007	0.003	0.1008	0.065	0.0828	-0.1324	-0.1212	0.0904	-0.0092	0.0145	0.0442	-0.0224	0.1216	40.0311	-13.6851	10.247
10	1.3833	0.2301	-0.78	1.038	-0.2612	2.6054	0.049	-0.0698	0.025	0.0444	0.1162	-0.0606	0.0682	0.2142	-0.0589	0.0241	-0.0025	0.0166	0.06	-0.0168	0.0715	45.1312	-10.144	21.9889
11	0.7544	0.003	-0.3737	0.3723	-1.0125	4.4981	-0.0639	0.1289	0.0094	0.0026	-0.0266	-0.1759	-0.2154	0.8359	0.0981	0.1099	-0.0529	0.0048	0.2872	-0.0153	0.1449	56.5216	-6.5396	17.5251
12	3.0543	-0.3278	3.1647	0.7952	-0.6783	6.4026	0.0039	0.0575	-0.1565	-0.126	0.0308	0.0117	0.2594	-0.0238	-0.0485	0.1202	0.0188	0.0291	0.0803	-0.0378	0.1328	40.9481	-19.5423	7.652
13	3.9064	1.183	0.9697	3.2763	2.0119	4.2959	0.1059	-0.0662	-0.2282	-0.0347	0.0988	-0.33	0.2022	0.3872	-0.1411	0.0647	0.048	0.0281	0.1797	-0.044	0.1118	53.0541	-15.4843	7.6936
14	4.369	-0.4925	4.1015	0.2717	-0.3487	5.6187	-0.0117	0.0352	0.0902	-0.0307	-0.0015	-0.0251	-0.2509	-0.1639	0.0631	0.1497	0.0151	0.0383	0.075	0.0208	0.1258	21.6982	2.1351	22.5847
15	3.0339	0.9701	-1.7604	4.4273	-0.8263	1.1841	0.0928	-0.4186	0.4003	0.2847	-0.1568	-0.2537	-0.6587	0.2777	0.0184	0.263	-0.0439	-0.0222	0.1403	-0.0316	0.1785	32.4637	7.3914	34.3141
16	0.2137	-0.3702	-1.0511	1.2731	2.4874	5.8719	0.1644	0.0954	-0.0104	-0.2929	-0.0227	-0.1497	-0.4956	-0.047	-0.1127	0.124	0.013	0.0393	0.0802	0.0053	0.1485	22.3389	3.1318	19.1995
17	8.4201	0.8095	-0.4479	2.3734	-0.6731	1.7383	0.003	-0.3141	-0.158	0.3258	-0.0852	0.1847	0.1582	0.0016	0.0529	0.0679	-0.0103	0.0276	0.0713	-0.0011	0.0898	25.6373	-13.0129	3.082
18	3.5106	-0.6947	-0.0173	4.2059	-2.6784	3.3761	0.3144	-0.5544	-0.4493	0.6535	-0.0084	0.2962	0.0395	-0.1249	-0.1838	0.2677	-0.1461	0.0741	0.2228	-0.0219	0.2151	21.6834	-22.8763	11.4889
19	3.2917	0.3383	-0.5178	4.1681	-2.6907	2.2998	-0.248	-1.1761	0.7233	1.0485	0.5771	0.1066	-0.5173	0.1067	-0.3273	0.3858	0.2357	-0.0075	0.4784	-0.1385	0.3151	13.9453	10.941	25.4903
20	7.0497	-2.0137	3.9594	4.8797	-2.4506	4.6137	-0.0728	0.6127	0.767	-0.5412	0.1585	0.2547	-0.7855	-0.4391	-0.0107	0.3593	0.0799	-0.0292	0.1895	0.066	0.2872	21.3886	11.7564	23.9239
21	5.9348	5.8547	-0.0786	6.5562	1.2385	2.225	0.2242	-0.5113	0.7085	0.4596	-0.2113	0.4895	-0.2456	-0.2984	0.0211	0.237	0.0475	0.0696	0.1782	-0.0468	0.2325	15.5899	2.1459	38.3654
22	0.5555	-0.4486	-0.2753	1.2823	2.3828	7.3363	0.0017	0.0544	-0.0204	0.0418	0.1037	-0.063	0.2235	-0.0469	-0.0874	0.0718	-0.0259	0.0213	0.0579	0.0091	0.1049	19.0522	-10.9725	19.7227
23	1.3244	-0.198	-0.6263	1.3386	0.1998	2.3798	0.0293	0.2048	0.0121	-0.2078	0.1182	0.0535	0.0453	-0.2922	-0.0613	0.0527	-0.0143	0.029	0.1327	0.0235	0.0939	15.2649	-6.8767	7.7254
24	0.8067	-0.127	0.3179	0.534	1.0513	2.6991	-0.0513	0.1267	0.1079	-0.0056	-0.0456	0.1095	-0.1524	-0.5438	0.0474	0.0736	0.0547	0.0311	0.3147	0.0484	0.1165	5.0159	-0.4252	11.9487
25	2.4551	-0.2955	1.564	1.5695	-0.4418	2.9806	-0.1702	0.1565	-0.0622	0.0904	0.0739	-0.0964	0.1815	-0.0464	0.0263	0.0817	-0.0543	0.0702	0.0871	-0.0154	0.1149	17.115	-16.1961	22.6422
26	4.366	-1.0229	4.8612	1.4538	-0.6507	7.0242	-0.0277	0.193	-0.167	-0.0235	0.1986	0.1873	0.2323	-0.5809	-0.1769	0.0867	-0.0627	0.0309	0.2612	0.0125	0.1284	6.3612	-9.5592	22.2222
27	4.2352	-1.4161	3.6774	0.6792	-1.2299	5.1047	-0.193	-0.1428	0.1559	0.1251	0.0706	-0.0714	-0.2698	0.0783	0.1404	0.1071	-0.0105	0.0103	0.0522	0.0004	0.1157	60.02	-2.3759	54.4772
28	5.1822	-1.9012	-3.3483	5.4916	3.6881	4.0096	0.1467	0.2653	0.3645	-0.2916	-0.0524	0.1116	-0.4577	-0.0768	-0.0919	0.1703	0.0196	0.0066	0.081	0.0399	0.1518	50.7423	5.1961	43.1585
29	0.5556	-0.3167	0.0805	1.175	-2.8781	8.6025	-0.0356	-0.1863	-0.0256	0.2464	0.0843	0.101	-0.5863	-0.1098	-0.0408	0.1155	-0.001	0.0102	0.1023	0.0057	0.1199	59.3927	-1.79	59.857
30	2.7997	1.0418	-1.4187	1.9431	0.5088	2.3046	-0.0171	-0.0527	-0.1311	-0.0525	0.0771	0.0686	0.1169	0.0095	-0.0052	0.093	-0.038	-0.0117	0.2645	0.1144	0.1367	53.4681	-21.0147	72.195
31	6.4012	0.4083	-2.7061	5.3534	2.4334	2.4191	-0.0807	0.5091	0.8228	-0.8428	0.2976	-0.0165	-1.0503	0.2396	-0.2362	0.2805	-0.0744	-0.0526	0.1904	0.0677	0.3189	69.241	3.8877	49.4875
32	3.5066	0.0368	1.4873	0.2031	-0.2058	1.679	-0.1399	-0.5919	0.5363	0.4455	0.0707	-0.3292	-0.5084	0.2665	0.1063	0.2528	-0.0184	-0.1	0.1775	-0.0758	0.2065	62.8915	6.9269	54.0281
33	4.1441	-1.1237	0.3552	5.6062	-1.1376	2.9998	0.1983	0.3784	0.3289	-0.3278	0.0242	-0.2086	-0.0921	0.0698	-0.161	0.1109	0.0032	0.0654	0.1167	0.0181	0.1376	66.2704	-2.8429	38.8108
34	0.86	0.38	-0.561	0.797	-1.4307	5.553	0.095	-0.2034	-0.1716	-0.0081	0.0462	0.0542	0.194	-0.0036	-0.1476	0.0677	-0.0125	-0.0036	0.0683	0.034	0.1248	59.9807	-15.8529	56.7606
35	0.5189	-0.8337	0.2166	2.9459	-1.0008	0.3559	-0.0762	-0.2467	-0.0549	0.5493	0.1316	0.0151	-0.1124	-0.0686	0.1809	0.2815	-0.1048	-0.0705	0.5547	0.2275	0.1399	64.0878	-20.9095	80.08
36	2.036	0.4126	-1.4151	2.3433	-1.654	5.352	0.0034	-0.3444	-0.033	0.1227	-0.0475	-0.0285	-0.1067	0.102	0.0428	0.0297	-0.0012	0.0032	0.1142	0.001	0.106	64.7184	-9.4493	63.6869
37	2.3015	0.2572	2.5259	2.0802	-0.1056	2.8854	0.008	0.0895	0.151	-0.0305	-0.0384	-0.1542	-0.2598	0.7767	0.0108	0.0996	-0.0291	-0.0007	0.1568	0.0069	0.1524	75.7614	-5.7451	57.9375
38	3.694	-3.1038	-1.0695	6.9064	-2.0521	5.7101	-0.0111	-0.4828	0.1596	0.5197	0.0769	-0.25	-0.1011	0.1199	-0.1043	0.089	-0.0086	-0.0372	0.243	0.0166	0.1044	75.9426	-11.7987	73.1976
39	2.7631	0.4052	2.6175	1.3422	0.8467	6.621	0.0497	-0.1722	-0.132	0.0571	-0.1268	-0.2382	0.3883	0.1381	0.0725	0.1041	0.0092	0.0109	0.0719	0.0428	0.186	65.791	-20.796	59.8261
40	3.3851	0.6802	-2.348	4.4107	-3.2338	5.9287	-0.2423	0.2385	-0.3453	-0.2298	0.2534	-0.0052	0.441	-0.4099	-0.0343	0.1478	-0.0371	-0.0122	0.0874	0.0167	0.1697	53.5926	-22.9471	50.6311
41	2.8593	0.8397	1.0102	1.6812	1.1791	2.6963	0.1103	0.0389	-0.3558	-0.0371	0.0314	-0.1206	0.3868	0.2664	-0.1736	0.1033	0.015	0.0244	0.017	-0.0056	0.1376	69.5638	-17.4152	51.087
42	3.3752	-0.9088	3.347	2.7892	-1.6862	6.5344	-0.1248	-0.1288	0.3237	0.1449	-0.0689	-0.0817	-0.5318	-0.0058	0.2264	0.1118	-0.0102	0.0329	0.1064	-0.0126	0.0861	36.0921	-0.5592	65.7885
43	6.4854	-2.3125	-2.2776	6.1098	-0.8841	2.8365	-0.2117	-0.1972	0.6488	0.1396	0.1169	-0.3858	-0.475	0.6385	0.0472	0.2479	-0.099	-0.0901	0.2798	0.0115	0.1864	51.1937	-0.6407	83.1107
44	0.2429	-0.188	-0.3072	0.3627	0.4164	2.1413	0.072	-0.0809	-0.0624	-0.0046	0.0288	-0.1913	0.0043	0.0392	-0.0734	0.0358	-0.0145	0.0008	0.0621	0.0193	0.1281	43.186	-12.6594	57.9372
45	7.6394	7.6587	-6.0689	8.5122	-5.8431	4.891	0.3161	-1.9324	0.7721	2.2342	0.3612	0.4918	-1.696	-0.3524	-0.6564	0.6307	0.2011	-0.0154	0.6863	-0.1196	0.4177	31.8851	5.1528	75.1657
46	5.9652	-4.8321	3.7112	4.5398	-4.6612	6.6899	0.1906	0.9632	0.8098	-0.416	-0.0366	0.2501	-0.9373	-0.2632	-0.1229	0.5806	-0.022	-0.1662	0.3558	0.1249	0.3082	39.8234	7.0598	72.3398
47	6.2959	5.8545	2.929	5.9843	3.9075	3.9591	0.0266	-0.5338	0.6576	0.2954	-0.2885	0.6956	0.1242	-0.2755	0.233	0.1446	0.0127	0.0072	0.3015	-0.0031	0.2323	33.9214	-4.2289	85.9502
48	0.7057	-0.4789	-1.0947	0.7413	1.5517	6.3797	0.026	-0.1815	-0.0857	0.0394	0.0982	0.0543	0.2071	0.1585	-0.0729	0.0864	-0.0258	0.0054	0.0806	0.0559	0.1345	38.45	-15.1711	66.1089
49	1.3023	-0.3323	-0.4566	0.8431	0.8689	4.9759	0.0363	0.0785	0.0146	-0.0536	0.0443	-0.0005	0.0121	-0.1207	-0.0773	0.051	-0.0237	0.0167	0.0718	0.0353	0.1202	34.6533	-10.0307	54.5188
50	3.7359	-1.6905	3.213	3.3156	-1.9908	5.9309	-0.0433	-0.3324	0.1451	0.2466	0.1088	0.1542	-0.4079	-0.8079	-0.1281	0.1023	0.036	0.02	0.2021	0.0117	0.1029	24.3989	-2.7252	66.4089
51	7.5396	0.1231	-1.598	3.5274	3.0713	6.177	-0.0622	0.0648	0.3469	-0.0702	0.0704	0.328	-0.2081	-0.3803	0.0577	0.0503	0.0139	-0.0026	0.1864	0.049	0.1426	23.7467	-6.5842	50.4883
52	1.274	0.084	-0.0205	0.6316	0.0123	0.8762	-0.0151	-0.2743	-0.1326	0.1243	0.0257	0.0171	0.1479	-0.0033	0.0459	0.0931	-0.0466	0.0248	0.136	0.1081	0.166	37.0714	-20.8849	68.3415
53	2.8568	-0.8905	1.927	3.2176	-3.9635	8.0919	0.1416	0.052	-0.1625	-0.0834	0.1837	0.1504	0.0599	-0.3368	-0.2558	0.0677	-0.0358	0.0071	0.1673	0.0798	0.1436	25.6477	-14.6142	68.4006
54	1.4691	0.8304	1.1661	0.4644	0.6722	2.811	-0.0106	0.0151	0.2337	0.0244	-0.0062	0.0235	-0.2591	-0.0764	0.0189	0.1276	0.0095	0.0237	0.0354	0.0066	0.1751	44.6722	-41.5177	41.3744
55	0.533	0.706	-0.1422	2.2654	-0.4202	0.098	0.0562	-0.0539	0.0749	0.195	-0.069	0.0576	-0.1291	0.0104	-0.0147	0.2394	-0.0355	-0.0515	0.0852	-0.1155	0.3525	53.1783	-35.7389	54.3396
56	0.2202	-0.2185	0.1036	0.2615	0.1178	1.1567	0.0245	0.0653	0.1153	-0.0673	-0.0757	-0.1343	-0.3182	0.042	0.0981	0.1572	-0.0019	0.0233	0.0326	-0.0229	0.2189	45.1204	-39.9146	36.2493
57	5.9863	-1.6485	0.6166	2.6645	0.7053	1.8116	0.0061	0.1065	0.0122	0.3662	0.0912	-0.1285	0.3051	0.0187	-0.0732	0.1231	0.003	0.0278	0.1143	-0.0192	0.0619	52.4337	-55.5151	19.937
58	7.3848	-0.222	5.7083	2.5543	1.8724	6.3349	-0.4734	-0.0974	0.8488	0.0445	-0.0428	0.6063	-0.9612	-0.636	0.3253	0.2519	0.0608	-0.035	0.193	-0.0648	0.4091	38.215	-34.3558	45.006
59	0.3953	1.4105	0.4404	5.2538	1.0332	2.0101	0.0731	-0.3306	0.451	0.2245	0.0239	0.0216	-0.1888	-0.0543	0.033	0.18	-0.0094	0.0767	0.174	-0.1178	0.2588	39.3411	-46.5313	57.2689
60	0.4287	-0.369	-0.7065	0.8504	0.2171	4.1441	0.025	-0.0048	0.0937	-0.0081	-0.0025	-0.0579	0.2179	0.0665	-0.0252	0.1184	-0.0161	0.0123	0.0249	-0.006	0.1328	46.0415	-54.1446	36.2387
61	1.2144	-0.0675	-0.8825	1.5496	0.5206	3.9141	0.0806	0.1969	0.1583	-0.1237	0.0314	0.0717	0.0234	-0.1574	-0.0704	0.0557	-0.0146	0.0019	0.0507	0.0272	0.1157	40.7732	-49.2977	25.3751
62	2.0035	0.8028	1.1052	1.8182	2.1346	4.0247	-0.0153	-0.0543	0.2109	0.0063	-0.022	0.2455	0.0325	-0.7002	0.0827	0.0881	-0.0185	-0.0002	0.1685	0.028	0.1551	29.3637	-46.9048	29.777
63	0.7575	-0.1081	0.2968	1.52	-0.5554	0.8596	0.0448	0.0021	-0.0138	0.0241	0.022	-0.135	0.2988	-0.0151	-0.0101	0.2395	-0.0519	0.0148	0.0295	0.0036	0.1096	45.5269	-60.1081	35.445
64	2.0379	0.5374	0.3483	1.8192	0.1419	0.7823	0.0228	-0.0179	-0.1619	0.0771	0.1432	0.0593	0.3056	-0.1419	-0.1186	0.2071	-0.0872	0.0395	0.0732	0.0251	0.103	36.734	-58.1483	41.4076
65	2.7282	0.0342	2.4885	0.4356	0.3481	2.7293	0.2049	-0.2459	0.053	0.2029	-0.1434	-0.1303	-0.2157	0.2445	0.0458	0.1991	-0.1394	0.0073	0.2511	0.0207	0.1385	63.5204	-35.9297	25.2827
66	4.1794	0.7467	-0.3908	4.147	-0.5805	2.0279	-0.0229	0.0369	0.6627	-0.1613	-0.0467	0.0064	-0.6755	-0.015	0.0571	0.2976	0.0281	0.0106	0.0896	0.0082	0.2788	53.0008	-30.1748	14.1736
67	0.0205	-0.1687	0.309	1.5023	-2.7543	5.0632	0.0962	-0.0681	-0.0203	0.3435	-0.0299	0.1036	-0.7849	0.2671	-0.0569	0.2177	-0.0922	0.0397	0.2101	-0.0061	0.1695	62.7709	-35.9818	30.5709
68	7.1948	-2.0472	-2.8752	8.3156	4.8929	5.8373	0.0988	0.0027	-0.2964	-0.3409	-0.0713	-0.0601	0.2835	0.412	-0.0062	0.1542	0.0481	-0.0348	0.1355	-0.0191	0.123	61.8642	-56.7562	41.9534
69	4.4367	4.182	1.0807	4.7366	1.7964	1.0245	-0.6741	1.3968	0.6882	-1.1387	0.8059	0.0423	-0.4245	0.1624	-0.0974	0.474	-0.337	-0.0378	0.5769	0.0871	0.4023	70.9717	-26.5765	22.9632
70	4.7182	0.8748	2.9534	1.2505	-0.177	3.7009	-0.0099	-0.9692	0.8557	0.8186	0.0604	-0.3024	-0.4971	0.4142	-0.0391	0.5698	-0.067	-0.0714	0.3701	-0.1432	0.2973	63.8018	-26.1369	24.8029
71	1.1091	-0.9521	-0.1524	1.4425	0.026	0.0988	0.2778	0.061	0.3058	-0.134	-0.0978	-0.1573	-0.2714	0.2581	0.0147	0.2282	-0.0647	0.113	0.5024	0.1367	0.2014	69.7836	-34.4073	9.3944
72	1.2259	0.5752	-0.0455	1.69	-1.3006	3.2649	-0.0713	0.0217	0.004	-0.0698	0.1267	-0.0918	0.2458	0.2895	-0.0408	0.0767	0.0464	0.0151	0.2402	-0.0339	0.1193	66.9271	-49.2622	26.9166
73	1.0251	0.2361	-0.722	0.5673	0.2613	1.9495	0.024	-0.0586	0.0338	0.0499	0.068	-0.121	0.126	0.5607	0.0516	0.0412	-0.0218	0.0067	0.3022	-0.0253	0.1087	70.4795	-46.0494	39.1909
74	1.3002	0.3252	0.8444	0.4705	0.3169	0.5777	-0.0032	0.2312	-0.0358	-0.0425	-0.0142	-0.0804	-0.0868	0.2461	0.0177	0.1832	-0.1601	0.0062	0.5878	0.0152	0.1957	79.6493	-35.8714	28.8894
75	3.3837	-1.2161	0.4423	0.9618	-0.1547	1.4935	0.0138	-0.0649	0.1655	0.0136	0.0076	-0.1796	-0.139	0.3072	0.0696	0.1197	-0.145	0.005	0.5708	-0.0228	0.1535	80.8691	-42.085	44.0072
76	2.8669	0.7146	2.869	1.1116	0.5215	2.9148	0.0388	-0.1616	-0.1616	-0.0728	-0.0964	-0.1189	0.1136	0.2766	-0.0063	0.1248	0.0845	0.0189	0.3941	-0.0023	0.1414	73.6635	-52.7856	29.8946
77	3.8146	1.7099	-4.3419	5.3014	-4.252	7.9518	-0.1297	0.3344	-0.2724	-0.3604	0.1612	-0.2003	0.633	0.1645	-0.014	0.1844	0.0464	-0.0164	0.3023	-0.0541	0.1479	63.7063	-55.8729	17.2146
78	0.6682	0.0204	-0.4544	0.2888	0.1216	0.9811	0.039	-0.172	0.0231	0.0689	-0.0187	-0.0634	0.0051	0.2674	0.008	0.0546	0.0161	0.0554	0.6026	-0.0576	0.147	79.5539	-47.0576	24.836

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 1:20)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 21:33)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 34:46)
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 47:56)
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 57:62)
6	X-RAY DIFFRACTION	6	chain 'B' and (resseq 2:10)
7	X-RAY DIFFRACTION	7	chain 'B' and (resseq 11:20)
8	X-RAY DIFFRACTION	8	chain 'B' and (resseq 21:33)
9	X-RAY DIFFRACTION	9	chain 'B' and (resseq 34:62)
10	X-RAY DIFFRACTION	10	chain 'B' and (resseq 63:99)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 100:123)
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 124:158)
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 159:177)
14	X-RAY DIFFRACTION	14	chain 'C' and (resseq 1:20)
15	X-RAY DIFFRACTION	15	chain 'C' and (resseq 21:33)
16	X-RAY DIFFRACTION	16	chain 'C' and (resseq 34:46)
17	X-RAY DIFFRACTION	17	chain 'C' and (resseq 47:56)
18	X-RAY DIFFRACTION	18	chain 'C' and (resseq 57:66)
19	X-RAY DIFFRACTION	19	chain 'D' and (resseq 3:10)
20	X-RAY DIFFRACTION	20	chain 'D' and (resseq 11:20)
21	X-RAY DIFFRACTION	21	chain 'D' and (resseq 21:33)
22	X-RAY DIFFRACTION	22	chain 'D' and (resseq 34:62)
23	X-RAY DIFFRACTION	23	chain 'D' and (resseq 63:99)
24	X-RAY DIFFRACTION	24	chain 'D' and (resseq 100:123)
25	X-RAY DIFFRACTION	25	chain 'D' and (resseq 124:158)
26	X-RAY DIFFRACTION	26	chain 'D' and (resseq 159:177)
27	X-RAY DIFFRACTION	27	chain 'E' and (resseq 1:20)
28	X-RAY DIFFRACTION	28	chain 'E' and (resseq 21:33)
29	X-RAY DIFFRACTION	29	chain 'E' and (resseq 34:46)
30	X-RAY DIFFRACTION	30	chain 'E' and (resseq 47:60)
31	X-RAY DIFFRACTION	31	chain 'F' and (resseq 2:9)
32	X-RAY DIFFRACTION	32	chain 'F' and (resseq 10:20)
33	X-RAY DIFFRACTION	33	chain 'F' and (resseq 21:33)
34	X-RAY DIFFRACTION	34	chain 'F' and (resseq 34:62)
35	X-RAY DIFFRACTION	35	chain 'F' and (resseq 63:75)
36	X-RAY DIFFRACTION	36	chain 'F' and (resseq 76:99)
37	X-RAY DIFFRACTION	37	chain 'F' and (resseq 100:112)
38	X-RAY DIFFRACTION	38	chain 'F' and (resseq 113:123)
39	X-RAY DIFFRACTION	39	chain 'F' and (resseq 124:142)
40	X-RAY DIFFRACTION	40	chain 'F' and (resseq 143:152)
41	X-RAY DIFFRACTION	41	chain 'F' and (resseq 153:177)
42	X-RAY DIFFRACTION	42	chain 'G' and (resseq 1:15)
43	X-RAY DIFFRACTION	43	chain 'G' and (resseq 16:33)
44	X-RAY DIFFRACTION	44	chain 'G' and (resseq 34:64)
45	X-RAY DIFFRACTION	45	chain 'H' and (resseq 2:10)
46	X-RAY DIFFRACTION	46	chain 'H' and (resseq 11:20)
47	X-RAY DIFFRACTION	47	chain 'H' and (resseq 21:33)
48	X-RAY DIFFRACTION	48	chain 'H' and (resseq 34:62)
49	X-RAY DIFFRACTION	49	chain 'H' and (resseq 63:99)
50	X-RAY DIFFRACTION	50	chain 'H' and (resseq 100:112)
51	X-RAY DIFFRACTION	51	chain 'H' and (resseq 113:123)
52	X-RAY DIFFRACTION	52	chain 'H' and (resseq 124:158)
53	X-RAY DIFFRACTION	53	chain 'H' and (resseq 159:177)
54	X-RAY DIFFRACTION	54	chain 'I' and (resseq 1:20)
55	X-RAY DIFFRACTION	55	chain 'I' and (resseq 21:33)
56	X-RAY DIFFRACTION	56	chain 'I' and (resseq 34:46)
57	X-RAY DIFFRACTION	57	chain 'I' and (resseq 47:60)
58	X-RAY DIFFRACTION	58	chain 'J' and (resseq 3:20)
59	X-RAY DIFFRACTION	59	chain 'J' and (resseq 21:33)
60	X-RAY DIFFRACTION	60	chain 'J' and (resseq 34:62)
61	X-RAY DIFFRACTION	61	chain 'J' and (resseq 63:99)
62	X-RAY DIFFRACTION	62	chain 'J' and (resseq 100:123)
63	X-RAY DIFFRACTION	63	chain 'J' and (resseq 124:152)
64	X-RAY DIFFRACTION	64	chain 'J' and (resseq 153:177)
65	X-RAY DIFFRACTION	65	chain 'K' and (resseq 1:20)
66	X-RAY DIFFRACTION	66	chain 'K' and (resseq 21:33)
67	X-RAY DIFFRACTION	67	chain 'K' and (resseq 34:46)
68	X-RAY DIFFRACTION	68	chain 'K' and (resseq 47:60)
69	X-RAY DIFFRACTION	69	chain 'L' and (resseq 3:10)
70	X-RAY DIFFRACTION	70	chain 'L' and (resseq 11:20)
71	X-RAY DIFFRACTION	71	chain 'L' and (resseq 21:33)
72	X-RAY DIFFRACTION	72	chain 'L' and (resseq 34:62)
73	X-RAY DIFFRACTION	73	chain 'L' and (resseq 63:99)
74	X-RAY DIFFRACTION	74	chain 'L' and (resseq 100:112)
75	X-RAY DIFFRACTION	75	chain 'L' and (resseq 113:123)
76	X-RAY DIFFRACTION	76	chain 'L' and (resseq 124:142)
77	X-RAY DIFFRACTION	77	chain 'L' and (resseq 143:158)
78	X-RAY DIFFRACTION	78	chain 'L' and (resseq 159:177)

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