PDB-5tvm: Crystal structure of Trypanosoma brucei AdoMetDC/prozyme heterodimer

ID or keywords:

Entry

Database: PDB / ID: 5tvm

Title

Crystal structure of Trypanosoma brucei AdoMetDC/prozyme heterodimer

Components

(S-adenosylmethionine decarboxylase ...

Adenosylmethionine decarboxylase) x 3

Keywords

LYASE /

allostery /

pseudoenzyme

Function / homology

Function and homology information

spermine biosynthetic process /

adenosylmethionine decarboxylase /

adenosylmethionine decarboxylase activity / spermidine biosynthetic process /

lyase activity /

cytosol
Similarity search - Function

Biological species

Trypanosoma brucei brucei (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.408 Å

Authors

Volkov, O.A. / Chen, Z. / Tomchick, D.R. / Phillips, M.A.

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	2R37AI034432	United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	R01AI090599	United States

Citation

Journal: Elife / Year: 2016
Title: Relief of autoinhibition by conformational switch explains enzyme activation by a catalytically dead paralog.
Authors: Volkov, O.A. / Kinch, L.N. / Ariagno, C. / Deng, X. / Zhong, S. / Grishin, N.V. / Tomchick, D.R. / Chen, Z. / Phillips, M.A.

History

Deposition	Nov 9, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 11, 2017	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2017	Group: Advisory / Author supporting evidence Category: pdbx_audit_support / pdbx_validate_polymer_linkage Item: _pdbx_audit_support.funding_organization
Revision 1.2	Dec 11, 2019	Group: Advisory / Author supporting evidence Category: pdbx_audit_support / pdbx_validate_polymer_linkage Item: _pdbx_audit_support.funding_organization
Revision 1.3	Oct 4, 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 / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection / Derived calculations Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / struct_conn Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _struct_conn.ptnr1_label_atom_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5tvm.cif.gz	741.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5tvm.ent.gz	631.8 KB	Display	PDB format
PDBx/mmJSON format	5tvm.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/tv/5tvm ftp://data.pdbj.org/pub/pdb/validation_reports/tv/5tvm	HTTPS FTP

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Related structure data

Related structure data	5tvfC 5tvoSC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5tvf-1 6dwv-1 3e4w-d 3w2l-d 5egl-d 3fgc-2 2nuy-d 6dwo-2 2xsg-2 5tvf-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) 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

Deposited unit

A: S-adenosylmethionine decarboxylase beta chain

B: S-adenosylmethionine decarboxylase alpha chain

C: S-adenosylmethionine decarboxylase beta chain

D: S-adenosylmethionine decarboxylase alpha chain

E: S-adenosylmethionine decarboxylase proenzyme-like, putative

F: S-adenosylmethionine decarboxylase proenzyme-like, putative

hetero molecules

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

1

A: S-adenosylmethionine decarboxylase beta chain

B: S-adenosylmethionine decarboxylase alpha chain

F: S-adenosylmethionine decarboxylase proenzyme-like, putative

hetero molecules

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

2

C: S-adenosylmethionine decarboxylase beta chain

D: S-adenosylmethionine decarboxylase alpha chain

E: S-adenosylmethionine decarboxylase proenzyme-like, putative

hetero molecules

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

Unit cell

Length a, b, c (Å)	81.297, 96.708, 99.584
Angle α, β, γ (deg.)	90.00, 102.64, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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S-adenosylmethionine decarboxylase ... , 3 types, 6 molecules ACBDEF

#1: Protein	S-adenosylmethionine decarboxylase beta chain Mass: 9754.132 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma brucei brucei (strain 927/4 GUTat10.1) (eukaryote) Strain: 927/4 GUTat10.1 / Gene: Tb927.6.4410, Tb927.6.4460 / Plasmid: pETDuet-1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 References: UniProt: Q587A7, adenosylmethionine decarboxylase
#2: Protein	S-adenosylmethionine decarboxylase alpha chain Mass: 32041.992 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma brucei brucei (strain 927/4 GUTat10.1) (eukaryote) Strain: 927/4 GUTat10.1 / Gene: Tb927.6.4410, Tb927.6.4460 / Plasmid: pETDuet-1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 References: UniProt: Q587A7, adenosylmethionine decarboxylase
#3: Protein	S-adenosylmethionine decarboxylase proenzyme-like, putative Mass: 36343.695 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma brucei brucei (strain 927/4 GUTat10.1) (eukaryote) Strain: 927/4 GUTat10.1 / Gene: Tb927.6.4470 / Plasmid: pETDuet-1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 References: UniProt: Q587B3, adenosylmethionine decarboxylase

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Non-polymers , 3 types, 104 molecules

#4: Chemical	ChemComp-B3P / 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / Bis-tris propane Mass: 282.334 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₁H₂₆N₂O₆ / Comment: pH buffer*YM
#5: Chemical	ChemComp-PUT / 1,4-DIAMINOBUTANE / PUTRESCINE / Putrescine Mass: 88.151 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₂N₂
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 100 / Source method: isolated from a natural source / Formula: H₂O

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Details

Sequence details	POSTTRANSLATIONAL MODIFICATION

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.44 Å³/Da / Density % sol: 49.6 % / Description: plate
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.9 / Details: 18 % PEG 6000, 0.1 M Bis-tris propane, pH 7.9

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97932 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 14, 2015
Radiation	Monochromator: Graphite / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97932 Å / Relative weight: 1
Reflection	Resolution: 2.4→50 Å / Num. obs: 57780 / % possible obs: 99.5 % / Redundancy: 6.9 % / B_iso Wilson estimate: 42 Å² / R_sym value: 0.09 / Net I/σ(I): 15.1
Reflection shell	Resolution: 2.4→2.44 Å / Redundancy: 5.6 % / Mean I/σ(I) obs: 1.3 / Num. unique all: 2801 / CC_1/2: 0.6 / % possible all: 97.4

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Processing

Software

Name	Version	Classification
PHENIX	(1.10.1_2155: ???)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5TVO

5tvo

Resolution: 2.408→37.904 Å / SU ML: 0.35 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 29.24 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2735	1999	3.46 %	Random selection
R_work	0.2292	-	-	-
obs	0.2307	57703	98.91 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.408→37.904 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10285	0	50	100	10435

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	10589
X-RAY DIFFRACTION	f_angle_d	0.464	14362
X-RAY DIFFRACTION	f_dihedral_angle_d	12.109	6247
X-RAY DIFFRACTION	f_chiral_restr	0.044	1565
X-RAY DIFFRACTION	f_plane_restr	0.003	1844

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 (%)
2.4082-2.4684	0.3426	130	0.3306	3614	X-RAY DIFFRACTION	90
2.4684-2.5351	0.3127	142	0.3126	3971	X-RAY DIFFRACTION	99
2.5351-2.6097	0.3336	143	0.3083	3974	X-RAY DIFFRACTION	99
2.6097-2.6939	0.3358	143	0.2934	3991	X-RAY DIFFRACTION	100
2.6939-2.7902	0.3069	142	0.2804	3962	X-RAY DIFFRACTION	100
2.7902-2.9019	0.2659	144	0.2754	4022	X-RAY DIFFRACTION	100
2.9019-3.0339	0.3157	144	0.2634	3990	X-RAY DIFFRACTION	100
3.0339-3.1938	0.3092	143	0.2534	3987	X-RAY DIFFRACTION	100
3.1938-3.3937	0.2923	145	0.2517	4039	X-RAY DIFFRACTION	100
3.3937-3.6556	0.2757	142	0.2417	3962	X-RAY DIFFRACTION	99
3.6556-4.0231	0.283	144	0.2134	3999	X-RAY DIFFRACTION	99
4.0231-4.6044	0.2294	144	0.1783	4039	X-RAY DIFFRACTION	100
4.6044-5.7977	0.2256	146	0.1812	4052	X-RAY DIFFRACTION	100
5.7977-37.9084	0.2678	147	0.2075	4102	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	-0.0298	-0.0475	-0.0092	-0.0403	-0.0464	0.1834	0.0597	-0.1821	-0.0056	0.0336	-0.1503	0.0607	0.0514	0.0919	0	0.4117	-0.095	0.1149	0.3397	-0.0128	0.2817	81.7868	79.48	111.8141
2	0.657	0.6594	-0.3733	0.4467	-0.2114	0.1644	-0.2591	0.0416	-0.1803	-0.0989	0.2099	0.4075	-0.1898	0.1705	0.0699	0.2755	-0.0268	-0.0791	0.4145	-0.0997	0.4323	70.3821	67.3742	81.0755
3	1.9988	-1.8787	-1.1253	2.6668	1.678	1.1359	-0.9057	-0.0979	-0.9297	0.7682	0.422	1.6913	0.6623	0.0966	-0.4708	0.2881	-0.0529	0.0205	0.466	0.0254	0.768	61.1593	67.3481	91.6437
4	0.3876	-0.2126	0.2644	0.7923	0.3733	0.2887	0.0713	-0.0916	-0.0681	0.111	0.104	0.3408	-0.1517	-0.2468	0.0017	0.2259	0.0142	0.0501	0.4091	0.0274	0.4475	69.0592	71.5895	91.327
5	0.0393	-0.0426	0.1105	0.1266	-0.0223	0.0537	-0.5229	-0.2548	-0.8002	0.1354	0.3416	0.356	-0.4662	-0.5892	-0	0.5257	0.0259	0.1212	0.4177	0.0195	0.5317	73.5566	61.3427	89.0159
6	0.9866	-0.1512	0.2302	0.5939	0.3255	1.4138	-0.0813	0.108	-0.1982	-0.0352	-0.2695	0.3786	0.0371	-0.0505	-0.2232	0.2358	-0.0017	0.0518	0.3323	0.0181	0.2865	78.656	71.6847	97.6816
7	0.3863	-0.2186	0.5732	0.1377	-0.2512	0.5185	0.1094	-0.1145	-0.3428	0.2276	-0.1572	0.3223	0.1242	0.1223	-0.0003	0.3001	0.0375	0.0571	0.3607	0.01	0.3899	87.0464	70.0826	94.5472
8	0.5417	0.4601	0.0716	0.6054	-0.4455	0.2978	-0.037	0.0694	-0.0456	-0.1577	-0.0664	0.1036	-0.1214	0.0256	0	0.3173	0.002	0.0279	0.3137	-0.0298	0.3045	82.8235	77.5073	87.8745
9	0.7022	-0.2569	0.0704	0.4804	-0.0322	2.0445	-0.2447	-0.1946	0.2019	-0.1882	-0.1494	0.7058	-0.3905	-0.0415	-0.8637	0.2267	0.1271	0.1282	0.3545	-0.1641	0.7732	58.5918	85.5082	103.445
10	0.0401	0.2397	0.1538	0.7153	0.9298	0.7869	0.0464	-0.0289	-0.051	-0.1162	-0.2587	1.2287	-0.5834	-0.3488	-0.1227	0.3169	0.0129	0.1293	0.5158	0.0069	0.8106	56.359	82.866	96.7377
11	1.6728	0.1871	-0.0774	3.2319	-0.3774	0.1358	0.0028	-0.2492	0.6994	-0.1336	-0.2984	0.7517	0.536	0.3912	0.0015	0.1745	0.0311	0.1323	0.4663	-0.0438	0.5568	64.5194	82.4652	97.6174
12	0.4567	0.4524	0.0585	0.5833	-0.1189	0.0698	-0.5015	0.1122	0.1127	-0.195	0.1237	0.0982	-0.0597	-0.5487	-0.0212	0.38	0.1286	-0.022	0.4653	0.0386	0.6353	67.4718	92.81	90.5996
13	1.6692	-0.1071	0.2768	0.341	-0.1978	0.2641	-0.1178	0.1754	0.3693	0.016	-0.0713	0.4593	-0.1332	0.2442	-0.0086	0.3971	0.0117	-0.0688	0.3454	0.0449	0.5543	76.7265	93.3794	88.9994
14	0.4276	0.2005	-0.4112	0.0906	0.7425	1.8381	-0.1902	0.0561	0.3888	-0.1043	0.052	0.5176	-0.029	0.5213	-0.1446	0.2284	0.0137	-0.0397	0.2606	-0.0286	0.4114	82.2361	91.4557	94.3055
15	1.4995	-0.0341	-0.1396	0.2954	0.3666	0.4711	0.1203	0.3422	1.0149	-0.471	-0.395	-0.0957	-0.6446	0.2632	-0.0203	0.4894	0.0827	-0.0293	0.3842	0.0595	0.2271	83.631	56.3879	128.8845
16	0.2242	0.2496	-0.0933	0.5202	0.0073	0.1059	0.2558	0.8175	-0.0585	0.3555	-0.5012	-0.7084	0.0571	0.1843	-0.0102	0.7296	0.6423	-0.3694	0.5937	-0.0115	0.606	76.3898	51.9186	116.8978
17	-0.0105	0.0247	-0.0007	0.0317	-0.0457	0.0091	0.5346	-0.2642	-0.2861	0.7843	0.0843	0.1204	0.5999	-0.1082	0.0013	0.4946	0.0737	-0.1991	0.6698	-0.0423	0.6038	68.9858	58.1645	115.3905
18	-0.0273	-0.0233	-0.0713	-0.0449	-0.0832	0.1078	-0.2507	0.0431	0.3677	-0.0348	0.1678	0.5129	0.7788	-0.2888	0.0011	0.3878	-0.0054	-0.0388	0.3923	-0.129	0.3766	64.5014	60.9111	137.0468
19	-0.0068	-0.0052	0.0055	0.0101	-0.0031	0.0402	-0.1872	0.2974	0.3742	0.7116	-0.2802	-0.0891	-0.4878	0.535	0.0002	0.737	0.0381	-0.0427	0.8491	-0.1162	0.4711	56.7302	70.1863	157.1717
20	0.0532	0.0013	-0.0809	0.1272	-0.0704	0.3493	-0.5478	-0.9663	1.0602	0.9676	-0.1111	0.1598	-0.9219	-0.2917	-0.007	0.3917	0.1284	-0.0316	0.7994	-0.3077	0.8246	48.6734	72.0317	149.0845
21	0.1544	0.0994	-0.0951	0.0072	-0.0005	0.0186	-0.7073	0.2404	0.6138	-0.0747	-0.0578	-0.099	-0.1727	-0.9063	-0.0001	0.6724	-0.0207	-0.2269	0.59	-0.1004	0.674	53.3732	74.0864	135.6474
22	0.7657	0.2946	-0.2378	0.8041	0.5938	0.8048	-0.565	0.5551	1.04	-0.7527	0.2165	0.7695	-1.8022	-0.8463	-0.1104	0.5406	-0.0097	-0.2496	0.5473	-0.0334	0.6923	51.5845	67.6961	131.0527
23	0.8988	1.2133	0.632	1.8112	0.7025	0.3342	-0.8752	0.3815	-0.1246	-0.994	-0.0344	1.4233	-0.009	-0.0487	-0.6236	-0.2287	-0.0779	0.1704	0.6406	-0.0551	0.7979	49.9474	63.3242	137.3484
24	0.182	-0.1137	0.3052	0.1616	-0.0188	0.7111	-0.0629	0.0252	-0.0083	-0.3084	-0.1704	0.5499	-0.4286	-0.0772	0	0.4713	-0.0479	-0.089	0.4315	-0.1406	0.4295	59.8561	68.2319	139.934
25	1.6826	0.452	0.7793	0.7786	-0.3172	0.6961	0.0579	-0.0877	0.3243	0.0869	-0.1334	-0.0526	-0.0498	-0.0107	-0.0309	0.3996	-0.0115	-0.0029	0.3092	-0.0519	0.2775	72.5496	64.5511	139.1891
26	0.7125	0.088	-0.1128	-0.0634	-0.2466	0.0643	-0.0303	-0.2228	0.1233	-0.0955	0.0367	0.0526	0.2655	-0.0933	-0	0.3643	0.0005	-0.0124	0.3805	-0.0518	0.3204	69.6297	58.1397	147.3051
27	1.483	0.2771	0.0011	1.0601	0.0006	0.23	0.2115	0.0665	-0.4705	-0.1199	-0.042	0.3439	0.2186	-0.1577	0.1415	0.4256	-0.0022	-0.1388	0.3829	-0.1615	0.4581	53.7905	49.5682	123.4634
28	0.7898	-0.1729	-0.1433	0.0454	0.1293	0.2607	0.0439	0.5298	-0.2904	-0.2931	-0.3989	0.3877	-0.2189	-0.543	-0.0347	0.3909	-0.0807	-0.1065	0.5795	-0.1408	0.6918	49.0031	52.3242	128.5508
29	0.7207	-0.7186	0.3465	0.5231	0.2474	0.3946	0.2486	-0.0917	-0.566	-0.4473	-0.2668	0.5183	-0.4564	0.0118	0.0457	0.3719	-0.009	-0.0773	0.4208	-0.1107	0.435	56.8879	52.829	131.0366
30	0.0665	0.0282	-0.1705	0.3142	0.2891	0.4257	-0.1489	-0.4016	-0.5258	-0.1447	-0.6438	1.0673	0.032	-0.6496	-0.0414	0.4608	-0.1107	-0.0422	0.548	-0.0057	0.708	56.6954	42.8867	138.9107
31	1.8039	-0.0765	0.5204	0.2764	0.6575	0.7151	0.1847	-0.2325	-0.2884	-0.0409	0.0755	0.3073	0.1041	-0.0148	0.0103	0.4325	-0.065	-0.0462	0.3464	0.0228	0.4089	67.8468	43.2719	143.2143
32	0.2611	-0.667	-0.3035	0.5974	-0.111	0.3065	0.0152	0.1758	0.6971	-0.1118	-0.3079	-0.3403	0.3906	0.016	-0.0169	0.6267	-0.0141	0.0315	0.5749	0.0765	0.4861	88.7495	62.9166	124.7492
33	0.2279	-0.7024	-0.2867	0.787	0.1937	0.086	-0.0776	0.1822	0.1299	0.4673	-0.0778	-0.0528	0.0466	0.2776	-0.0262	0.4086	-0.0188	-0.1034	0.3365	0.0582	0.2979	100.7585	38.1297	140.9511
34	1.3623	-0.9249	-0.2757	0.6808	0.6284	0.8842	0.0629	-0.0479	0.0966	-0.0827	-0.0504	-0.6533	-0.0653	0.2702	0	0.3471	-0.0018	-0.0026	0.3482	0.0693	0.4335	106.8591	43.625	141.222
35	1.554	-1.7112	0.4401	1.1764	-0.6889	0.6686	0.0266	-0.0672	0.2996	-0.0728	-0.1164	-0.151	-0.1821	0.0766	-0.0188	0.4032	0.0151	0.0225	0.2887	0.03	0.3003	90.7302	51.4904	138.449
36	0.9479	0.1303	-0.3273	0.0703	-0.163	0.2837	0.1601	-0.0334	-0.3477	0.2502	0.0317	-0.2418	0.2229	-0.0138	-0	0.4094	0.0103	-0.1123	0.3171	-0.068	0.3383	89.4794	35.0905	144.7489
37	1.2933	0.3255	0.5085	0.6981	-0.2416	1.015	-0.2255	-0.3641	0.0054	-0.4094	0.1938	-0.3859	-0.0339	0.2071	0.0046	0.4503	0	-0.0619	0.2939	0.0142	0.3271	99.8607	44.8802	156.6575
38	2.3812	-0.647	-0.2259	0.8323	-0.1678	0.346	-0.4421	-0.3681	0.0686	0.4504	0.23	0.4463	0.4435	0.169	-0.096	0.6957	-0.0046	0.0226	0.4539	0.0113	0.2643	87.782	45.5079	159.7494
39	0.7157	0.0822	-0.3712	0.805	-0.501	0.3068	-0.3517	0.0285	0.0482	0.003	0.192	0.2353	-0.145	0.0803	-0.0002	0.3846	0.0018	-0.0205	0.4807	0.0105	0.2261	82.0019	48.2884	153.09
40	0.0198	0.1823	-0.2497	0.7058	-0.4262	0.0686	0.3044	-0.1482	-0.4792	0.325	-0.3918	-0.5937	-0.218	0.0047	0.002	0.6692	-0.0922	0.0137	0.5226	0.0578	0.407	89.3434	72.2013	116.6611
41	1.5393	0.5029	0.4179	1.3677	0.0587	1.5066	0.0849	-0.0986	-0.0857	0.3772	0.0079	-0.2934	0.15	0.0946	0	0.268	0.0176	-0.0135	0.278	0.0102	0.282	112.7014	93.492	108.3483
42	0.9468	1.0172	-0.7038	0.4008	-0.1814	0.834	-0.1065	0.1651	-0.112	0.3744	0.0037	-0.2098	0.2591	-0.0253	-0.0264	0.3229	-0.0338	0.0148	0.2361	-0.0283	0.2547	100.7978	83.2474	103.8223
43	1.5613	0.4643	0.2772	1.2151	-0.1208	1.1048	-0.0992	-0.0418	-0.332	0.2471	-0.0906	-0.1057	0.1759	0.1877	0	0.2945	-0.0413	0.0197	0.2405	0.0226	0.3247	96.3749	83.9881	104.7398
44	1.3707	0.0975	0.4126	-0.0776	-0.2214	0.7501	-0.0459	0.0297	0.6102	-0.0624	0.1385	-0.5311	-0.2035	0.0452	0	0.3788	-0.0212	0.0629	0.3797	-0.0449	0.5077	99.6973	100.7124	98.3806
45	0.8229	-0.4089	0.1164	0.1805	0.3424	1.627	-0.1249	0.1683	-0.2915	0.128	0.0739	0.534	-0.1471	0.2863	-0.0031	0.2852	-0.0261	0.038	0.2143	-0.0134	0.3009	114.1028	91.1212	91.6162
46	1.2178	0.934	0.4832	1.2321	-0.2251	1.149	-0.0754	0.319	0.0132	-0.2063	0.1414	0.1653	-0.2257	-0.1387	0.0072	0.2848	-0.0268	0.0459	0.3455	-0.0113	0.1822	101.0604	89.5528	85.6543

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 5 through 31 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 32 through 54 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 55 through 85 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 87 through 104 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 105 through 118 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 119 through 145 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 146 through 166 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 167 through 189 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 190 through 226 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 227 through 247 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 248 through 276 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 277 through 294 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 295 through 330 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 331 through 357 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 6 through 18 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 19 through 23 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 24 through 28 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 29 through 38 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 39 through 43 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 44 through 54 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 55 through 63 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 64 through 74 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 75 through 85 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 87 through 118 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 119 through 166 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 167 through 189 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 190 through 226 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 227 through 247 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 248 through 276 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 277 through 294 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 295 through 356 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 5 through 35 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 36 through 55 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 56 through 119 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 120 through 181 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 182 through 203 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 204 through 258 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 259 through 299 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 300 through 325 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 3 through 35 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 36 through 120 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 121 through 143 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 144 through 181 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 182 through 203 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 204 through 258 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 259 through 324 )

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