PDB-2pee: Crystal Structure of a Thermophilic Serpin, Tengpin, in the Nativ...

ID or keywords:

Entry

Database: PDB / ID: 2pee

Title

Crystal Structure of a Thermophilic Serpin, Tengpin, in the Native State

Components

Serine protease inhibitor

Keywords

HYDROLASE inhibitor / Thermophilic serpin

Function / homology

Function and homology information

serine-type endopeptidase inhibitor activity / extracellular space
Similarity search - Function

Biological species

Thermoanaerobacter tengcongensis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Zhang, Q.W. / Buckle, A.M. / Whisstock, J.C.

Citation

Journal: Embo Rep. / Year: 2007
Title: The N terminus of the serpin, tengpin, functions to trap the metastable native state.
Authors: Zhang, Q. / Buckle, A.M. / Law, R.H. / Pearce, M.C. / Cabrita, L.D. / Lloyd, G.J. / Irving, J.A. / Smith, A.I. / Ruzyla, K. / Rossjohn, J. / Bottomley, S.P. / Whisstock, J.C.

History

Deposition	Apr 2, 2007	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 19, 2007	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Source and taxonomy / Version format compliance
Revision 1.3	Oct 20, 2021	Group: Database references / Derived calculations / Category: database_2 / 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 / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4	Aug 30, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2pee.cif.gz	164.1 KB	Display	PDBx/mmCIF format
PDB format	pdb2pee.ent.gz	129.5 KB	Display	PDB format
PDBx/mmJSON format	2pee.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	2pee_validation.pdf.gz	436.5 KB	Display	wwPDB validaton report
Full document	2pee_full_validation.pdf.gz	446.3 KB	Display
Data in XML	2pee_validation.xml.gz	17.6 KB	Display
Data in CIF	2pee_validation.cif.gz	26.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/pe/2pee ftp://data.pdbj.org/pub/pdb/validation_reports/pe/2pee	HTTPS FTP

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Related structure data

Related structure data	2pefSC 1sngS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4g8o-4 1xqg-2 7npl-d 2dut-3 2qug-d 4dte-2 4g8r-2 2dut-1 6f02-2 4dy0-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

2pefSC

1sngS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#53 - May 2004 Serpins similarity (9)

Deposited unit

A: Serine protease inhibitor

B: Serine protease inhibitor

hetero molecules

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

1

A: Serine protease inhibitor

hetero molecules

defined by author
44 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Serine protease inhibitor

defined by author&software
43.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

A: Serine protease inhibitor

hetero molecules

A: Serine protease inhibitor

hetero molecules

A: Serine protease inhibitor

hetero molecules

B: Serine protease inhibitor

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

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	7_555	-z,-x,y	1
crystal symmetry operation	10_555	-y,z,-x	1
crystal symmetry operation	16_544	x+1/2,-y-1/2,-z-1/2	1
crystal symmetry operation	18_544	z+1/2,-x-1/2,-y-1/2	1
crystal symmetry operation	23_544	y+1/2,-z-1/2,-x-1/2	1

4

A: Serine protease inhibitor

hetero molecules

A: Serine protease inhibitor

hetero molecules

A: Serine protease inhibitor

hetero molecules

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

Unit cell

Length a, b, c (Å)	217.939, 217.939, 217.939
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	197
Space group name H-M	I23

Components on special symmetry positions

ID	Model	Components
1	1	A-449- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A B
1	2	A B
1	3	A B
1	4	A B
1	5	A B
1	6	A B

NCS domain segments:

Dom-ID: 1

Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	VAL	VAL	SER	SER	4	A	A	36 - 144	1 - 109
2	1	VAL	VAL	SER	SER	4	B	B	36 - 144	1 - 109
1	2	GLU	GLU	GLY	GLY	4	A	A	149 - 193	114 - 158
2	2	GLU	GLU	GLY	GLY	4	B	B	149 - 193	114 - 158
1	3	ALA	ALA	PHE	PHE	4	A	A	215 - 274	180 - 239
2	3	ALA	ALA	PHE	PHE	4	B	B	215 - 274	180 - 239
1	4	GLU	GLU	GLU	GLU	4	A	A	287 - 370	252 - 335
2	4	GLU	GLU	GLU	GLU	4	B	B	287 - 370	252 - 335
1	5	ILE	ILE	VAL	VAL	4	A	A	402 - 419	367 - 384
2	5	ILE	ILE	VAL	VAL	4	B	B	402 - 419	367 - 384
1	6	ALA	ALA	ASN	ASN	6	A	A	377 - 391	342 - 356
2	6	ALA	ALA	ASN	ASN	6	B	B	377 - 391	342 - 356

NCS ensembles :

ID	Details
1	A B
2	A B
3	A B
4	A B
5	A B
6	A B

#1: Protein	Serine protease inhibitor Mass: 43710.668 Da / Num. of mol.: 2 / Mutation: V261I Source method: isolated from a genetically manipulated source Source: (gene. exp.) Thermoanaerobacter tengcongensis (bacteria) Strain: MB4 / Production host: Escherichia coli (E. coli) / References: UniProt: Q8R9P5
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 38 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 4.93 Å³/Da / Density % sol: 75.06 %
Crystal grow	Temperature: 294 K / pH: 8 Details: 2M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 294K, pH 8.0

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 14-BM-C / Wavelength: 1
Detector	Type: ADSC QUANTUM 4 / Detector: CCD / Date: Apr 3, 2005
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.7→154 Å / Num. obs: 43616 / % possible obs: 97.8 % / Observed criterion σ(I): 3 / Redundancy: 3 % / R_sym value: 7.7 / Net I/σ(I): 14.4
Reflection shell	Resolution: 2.7→2.8 Å / Redundancy: 2.7 % / R_merge(I) obs: 0.66 / Mean I/σ(I) obs: 2.2 / % possible all: 98.1

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Processing

Software

Name	Version	Classification
REFMAC		refinement
PDB_EXTRACT	2	data extraction
DENZO		data reduction
SCALEPACK		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRIES 2PEF, 1SNG

2pef

1sng

Resolution: 2.7→154 Å / Cor.coef. F_o:F_c: 0.948 / Cor.coef. F_o:F_c free: 0.927 / SU B: 21.05 / SU ML: 0.195 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.296 / ESU R Free: 0.241 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.235	2321	5.1 %	RANDOM
R_work	0.195	-	-	-
obs	0.197	43616	97.8 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 58.44 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→154 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5895	0	17	38	5950

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	6028
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	2
X-RAY DIFFRACTION	r_angle_refined_deg	1.502	1.959	8201
X-RAY DIFFRACTION	r_angle_other_deg	18.181	3	6
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.389	5	772
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.815	26.216	259
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.804	15	968
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	25.209	15	5
X-RAY DIFFRACTION	r_chiral_restr	0.098	0.2	958
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	4529
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.211	0.2	2511
X-RAY DIFFRACTION	r_nbd_other	0.068	0.2	2
X-RAY DIFFRACTION	r_nbtor_refined	0.311	0.2	4176
X-RAY DIFFRACTION	r_nbtor_other	0.025	0.2	1
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.126	0.2	191
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.19	0.2	43
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.158	0.2	2
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.372	3	3940
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.314	5	6191
X-RAY DIFFRACTION	r_scbond_it	3.796	7	2357
X-RAY DIFFRACTION	r_scangle_it	5.741	10	2010
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Dom-ID: 1 / Auth asym-ID: A / Refine-ID: X-RAY DIFFRACTION

Ens-ID	Number	Type	Rms dev position (Å)	Weight position
1	776	medium positional	0.28	0.5
2	331	medium positional	0.2	0.5
3	478	medium positional	0.34	0.5
4	637	medium positional	0.26	0.5
5	136	medium positional	0.21	0.5
6	83	loose positional	1.7	5
1	776	medium thermal	0.88	2
2	331	medium thermal	1.13	2
3	478	medium thermal	0.96	2
4	637	medium thermal	0.78	2
5	136	medium thermal	0.8	2
6	83	loose thermal	5.12	10

LS refinement shell

Resolution: 2.7→2.77 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.379	182	-
R_work	0.369	3186	-
obs	-	-	98.08 %

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	13.7742	-3.584	19.1563	2.9644	-1.8913	31.35	-1.3265	0.4286	1.2504	-0.1029	-0.2499	0.0125	-3.5055	0.8372	1.5764	0.3058	0.0355	-0.2577	-0.1015	-0.0838	0.2824	20.657	-24.008	-45.143
2	0.7706	-2.8906	0.0171	11.2668	1.4773	5.5959	0.0045	-0.5645	-0.567	1.2891	-0.3635	-0.0151	0.917	-0.3266	0.359	-0.0091	-0.0146	0.0975	0.0493	-0.0486	0.3254	25.851	-49.776	-38.248
3	3.2788	-1.4524	-0.8136	3.7309	2.511	2.9584	-0.0284	0.0252	-0.6561	0.0351	-0.5838	0.8018	0.0119	-0.4769	0.6122	-0.1797	-0.0101	-0.0301	0.0367	-0.2652	0.2495	15.345	-48.806	-48.682
4	16.7858	0.4755	-6.9623	3.7255	-2.0592	3.8218	0.1024	-0.7628	0.1034	0.7767	-0.1501	0.2235	-0.2653	-0.1127	0.0476	0.0343	-0.0156	-0.0417	0.0627	-0.1401	0.0566	23.537	-42.564	-37.263
5	15.447	-4.5606	-4.023	2.3091	3.2146	5.3151	0.3006	-0.0242	0.44	-0.2092	-0.3052	-0.0741	-0.2113	0.2263	0.0046	-0.0429	-0.0213	-0.0665	-0.0701	-0.0374	0.094	32.448	-39.397	-51.018
6	10.2844	-1.6037	3.1647	6.4373	-3.6361	23.3731	0.2367	-0.1122	0.5355	-0.3926	-0.0473	0.7893	-1.498	-0.9228	-0.1894	-0.0737	0.2104	-0.2146	0.0677	-0.2727	0.2682	9.232	-27.365	-47.022
7	3.2241	-0.5713	-1.7609	3.1916	1.4396	4.2932	0.1324	0.6069	0.3504	-0.629	-0.543	0.0576	-0.6585	-0.1991	0.4106	0.0543	0.2169	-0.2003	-0.0052	-0.1305	0.1502	19.581	-30.892	-54.987
8	15.3181	2.2806	-8.0698	4.6129	-6.2749	10.2746	0.4438	1.3164	0.1039	-0.9476	-0.158	1.2512	1.0856	-0.8647	-0.2858	0.1108	0.2023	-0.3489	0.3038	-0.3839	0.335	7.327	-34.433	-60.477
9	20.2426	-8.99	-8.9085	7.525	5.117	4.3018	0.4313	-0.0819	-0.055	-0.4234	-0.2972	-0.132	-0.3413	-0.1649	-0.1342	-0.0459	0.0591	-0.0917	-0.0288	-0.0845	-0.1267	34.552	-45.577	-59.421
10	35.9532	12.7454	2.0141	8.3627	4.2959	3.4501	-0.1328	2.2405	-1.4273	-0.4541	-0.0709	-0.6013	-0.5082	-0.096	0.2037	-0.0598	0.1519	-0.0369	0.1439	-0.3624	-0.0158	33.785	-59.698	-74.912
11	10.3946	-0.4704	-3.7815	7.7839	-1.386	5.8402	-0.3261	0.0287	-1.0351	0.2932	0.1267	-0.2023	0.7566	-0.0431	0.1995	-0.06	0.0563	-0.009	-0.2138	-0.1596	0.2648	36.917	-65.985	-57.534
12	2.8335	0.4487	-1.8164	5.4887	1.2202	3.1702	0.0102	0.2503	-0.7236	0.1406	-0.3526	0.3415	0.4227	-0.1554	0.3424	-0.1448	0.037	-0.0083	-0.117	-0.1835	0.1996	30.221	-60.926	-54.732
13	5.8707	-7.5133	5.2688	12.9892	-12.3373	14.0051	-1.1198	0.1312	-0.033	0.0281	0.0187	-1.493	-0.3957	-0.5915	1.1011	-0.1092	0.0984	0.0167	-0.1078	-0.2279	0.2798	41.07	-62.385	-63.02
14	18.328	-8.7573	-14.872	4.8393	8.1001	16.08	0.6692	1.4578	-0.6763	-0.7981	-1.0392	0.8569	-0.6059	-0.8939	0.37	-0.205	0.1075	-0.2468	0.2747	-0.4603	0.1546	18.437	-47.861	-62.461
15	13.9389	-6.1216	2.3264	19.8618	3.8575	3.3747	-0.4219	0.1208	-0.4782	0.0607	-0.4517	0.9873	0.5766	-1.1929	0.8735	-0.2245	-0.0158	-0.0419	0.343	-0.4949	0.3319	5.278	-47.079	-49.547
16	7.8929	5.4035	-2.3068	9.4438	3.4122	5.7448	-0.3678	0.7345	-0.5237	-0.4882	-0.1398	1.0407	-0.2582	-1.412	0.5076	-0.2013	0.1972	-0.1054	0.3806	-0.3624	0.3887	1.798	-34.932	-44.16
17	4.6165	1.1689	-1.8643	1.1876	-0.1572	1.8005	0.1411	0.6731	0.3941	-0.5017	-0.3206	0.1769	-0.1865	-0.4566	0.1795	-0.1757	0.1196	-0.1798	0.0683	-0.2279	0.0227	22.841	-43.407	-60.647
18	5.456	4.7741	-2.9478	17.8975	2.7962	3.6989	-0.3328	0.134	-1.9075	0.0846	-0.1641	-0.8168	0.1137	-0.2173	0.4969	0.1502	0.1167	0.1538	0.0064	-0.0517	-0.0674	53.274	-51.953	-69.092
19	35.0102	-8.9369	-3.7009	6.4982	-2.9234	3.9394	0.163	1.2463	-0.0053	-0.7738	-0.1794	-0.0458	0.3668	0.1643	0.0164	0.0479	0.0106	0.0233	-0.219	-0.222	0.3005	45.276	-68.385	-62.714
20	3.443	0.6186	3.2566	3.3779	3.2156	5.3559	-0.1998	0.341	-0.5255	-0.2037	-0.2755	0.4074	-0.1202	-0.2075	0.4753	-0.2006	-0.0094	-0.0286	-0.0407	-0.2031	0.1297	29.032	-55.703	-58.378
21	25.8353	17.159	0.9354	20.0401	6.0244	3.4115	-1.0938	0.4995	-0.8443	-4.6156	0.0427	-0.3509	1.7471	0.4357	1.051	0.6706	-0.206	-0.3248	1.093	-0.7473	0.8183	-6.253	-69.547	-86.891
22	4.2943	1.7256	-2.1506	12.5698	3.3588	6.0395	0.6208	0.8251	-0.9491	1.6904	-0.3598	0.8219	1.7628	-0.5155	-0.261	0.5773	-0.1429	-0.3648	0.2405	-0.2058	1.0281	-13.63	-69.458	-60.362
23	14.2924	12.6988	-1.4707	18.7694	4.2181	4.2458	0.4326	-0.1101	0.6907	0.3375	0.6682	0.447	0.6436	0.4231	-1.1009	-0.1852	0.0725	-0.3145	0.0862	-0.3971	0.5535	-2.997	-50.291	-57.605
24	5.1618	-1.3581	0.2888	5.8758	3.6417	2.5206	0.0085	0.416	-1.5913	0.4714	0.5252	-0.1497	0.6691	-0.2407	-0.5337	0.2019	-0.0701	-0.286	0.0545	-0.3818	0.9381	-2.804	-67.59	-65.631
25	17.1525	-14.2322	1.2905	11.8091	-1.0708	0.0971	0.711	1.3559	-0.2611	-0.6443	-0.5407	-1.9583	1.4408	-0.6519	-0.1704	0.5364	-0.0727	-0.2801	0.5416	-0.4269	1.2135	-13.716	-72.743	-69.182
26	1.3856	0.342	0.4216	3.0289	0.4284	2.3342	0.4211	1.9305	-0.5037	-0.2043	0.0092	-0.6035	0.2433	-0.4259	-0.4303	0.1074	-0.0982	-0.27	0.6532	-0.5607	0.5831	-8	-63.006	-78.326
27	5.9594	-3.3552	-0.966	5.9026	-0.2398	1.191	0.6437	2.4594	-0.5507	-0.8473	0.0231	-0.6131	0.145	-0.4717	-0.6669	0.1388	-0.0818	-0.2421	0.9952	-0.7043	0.6033	-3.535	-60.755	-82.309
28	0.4095	0.3553	-0.9506	3.3742	-0.3836	2.2701	0.417	1.6208	-0.0302	-0.3544	0.1595	-0.616	0.1879	0.2724	-0.5765	-0.0698	-0.0302	-0.1854	0.4818	-0.5207	0.6476	2.086	-53.777	-77.202
29	26.8516	-11.4415	-1.4236	9.7503	4.7615	3.6165	0.6815	2.7459	-0.0762	-0.254	-0.8649	-0.5846	0.3045	-1.5906	0.1833	-0.1986	-0.0835	-0.1492	0.3834	0.0946	0.0916	-26.782	-47.609	-68.345
30	18.4203	2.5731	4.8198	4.8069	-1.9606	9.7075	0.6143	-0.1312	1.167	1.1722	0.0902	0.2395	-2.3793	0.1578	-0.7046	0.4908	-0.2104	0.0713	-0.1308	-0.0798	0.2352	-18.129	-33.327	-58.266
31	7.9672	7.2652	-1.5241	7.0097	0.6313	10.9101	-0.0041	-0.6879	-0.0011	0.11	0.0682	0.6792	0.395	-0.5227	-0.0642	-0.1071	-0.1125	-0.1858	0.2587	-0.0915	0.1165	-29.925	-47.051	-54.285
32	8.4725	1.9265	2.1454	4.6679	3.5808	5.3284	0.2533	-0.136	-0.3038	0.6285	-0.0197	-0.3077	0.9787	-0.4422	-0.2336	-0.0285	-0.1639	-0.2514	0.0864	-0.0055	0.0992	-22.656	-51.626	-56.391
33	8.0499	-0.9186	1.6901	4.07	0.4581	3.509	0.0675	-0.8774	-0.5344	0.8	0.3391	-0.82	0.7712	-0.3512	-0.4066	0.1415	-0.08	-0.3434	0.0566	-0.0787	0.2165	-17.52	-51.442	-50.471
34	28.0392	-13.889	0.4226	11.8375	-0.2016	0.2161	0.7127	0.6218	0.1352	-0.5307	0.2044	-1.2287	0.463	-0.2654	-0.9171	-0.1069	-0.0571	-0.1727	0.0714	-0.302	0.4842	-4.893	-48.572	-66.634
35	20.4306	-3.6992	-2.9953	8.8161	5.4094	15.1852	-0.2946	0.9501	-1.3695	1.2125	0.0381	-0.5374	0.657	-0.0562	0.2564	-0.0539	-0.032	-0.5009	-0.128	-0.5486	1.0284	6.815	-63.144	-63.369
36	14.6762	0.8393	-3.6091	0.1042	1.0778	30.2248	-1.4696	0.74	-0.7906	-0.236	-0.3074	-1.1112	0.2739	-0.4337	1.7769	0.1995	0.0233	-0.429	0.1956	-0.5536	1.5226	10.189	-71.678	-73.617
37	23.3805	0.794	-3.6685	9.5376	2.4539	1.2747	-0.46	2.0852	-0.1821	-0.3758	-0.3547	-1.4855	0.5338	-0.5006	0.8147	-0.0588	-0.0287	-0.2151	0.4192	-0.5206	0.8371	8.841	-62.131	-73.807
38	22.7124	-5.3964	-0.1893	1.4094	-0.3519	1.2396	0.8175	1.1726	0.0716	-0.4158	-0.0128	-0.6367	-0.0774	-0.4212	-0.8047	-0.2041	-0.1202	-0.1012	0.2518	-0.0219	0.2237	-16.625	-46.136	-69.798
39	10.9401	-1.9808	0.413	1.9271	-1.7728	1.8539	-0.2468	0.3562	0.6283	0.7066	0.2977	-0.1225	-0.4725	-1.4183	-0.0509	0.0517	-0.0951	-0.022	0.2527	-0.0987	0.1841	-37.845	-39.974	-59.547
40	7.5462	3.5925	-0.7374	2.4774	-0.4696	6.2961	0.1876	0.3036	0.0087	0.0532	0.206	-0.7837	0.3399	-0.2559	-0.3937	-0.1808	-0.0401	-0.288	0.0039	-0.0882	0.1886	-17.234	-49.411	-57.929

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	36 - 49	1 - 14
2	X-RAY DIFFRACTION	2	A	A	50 - 66	15 - 31
3	X-RAY DIFFRACTION	3	A	A	67 - 115	32 - 80
4	X-RAY DIFFRACTION	4	A	A	116 - 127	81 - 92
5	X-RAY DIFFRACTION	5	A	A	128 - 145	93 - 110
6	X-RAY DIFFRACTION	6	A	A	146 - 158	111 - 123
7	X-RAY DIFFRACTION	7	A	A	159 - 197	124 - 162
8	X-RAY DIFFRACTION	8	A	A	198 - 209	163 - 174
9	X-RAY DIFFRACTION	9	A	A	210 - 224	175 - 189
10	X-RAY DIFFRACTION	10	A	A	225 - 247	190 - 212
11	X-RAY DIFFRACTION	11	A	A	248 - 262	213 - 227
12	X-RAY DIFFRACTION	12	A	A	263 - 305	228 - 270
13	X-RAY DIFFRACTION	13	A	A	306 - 315	271 - 280
14	X-RAY DIFFRACTION	14	A	A	316 - 327	281 - 292
15	X-RAY DIFFRACTION	15	A	A	328 - 339	293 - 304
16	X-RAY DIFFRACTION	16	A	A	340 - 354	305 - 319
17	X-RAY DIFFRACTION	17	A	A	355 - 374	320 - 339
18	X-RAY DIFFRACTION	18	A	A	375 - 385	340 - 350
19	X-RAY DIFFRACTION	19	A	A	386 - 397	351 - 362
20	X-RAY DIFFRACTION	20	A	A	398 - 422	363 - 387
21	X-RAY DIFFRACTION	21	B	B	36 - 50	1 - 15
22	X-RAY DIFFRACTION	22	B	B	51 - 69	16 - 34
23	X-RAY DIFFRACTION	23	B	B	70 - 79	35 - 44
24	X-RAY DIFFRACTION	24	B	B	80 - 118	45 - 83
25	X-RAY DIFFRACTION	25	B	B	119 - 127	84 - 92
26	X-RAY DIFFRACTION	26	B	B	128 - 157	93 - 122
27	X-RAY DIFFRACTION	27	B	B	158 - 193	123 - 158
28	X-RAY DIFFRACTION	28	B	B	194 - 214	159 - 179
29	X-RAY DIFFRACTION	29	B	B	215 - 225	180 - 190
30	X-RAY DIFFRACTION	30	B	B	226 - 247	191 - 212
31	X-RAY DIFFRACTION	31	B	B	248 - 254	213 - 219
32	X-RAY DIFFRACTION	32	B	B	255 - 279	220 - 244
33	X-RAY DIFFRACTION	33	B	B	280 - 315	245 - 280
34	X-RAY DIFFRACTION	34	B	B	316 - 326	281 - 291
35	X-RAY DIFFRACTION	35	B	B	327 - 339	292 - 304
36	X-RAY DIFFRACTION	36	B	B	340 - 351	305 - 316
37	X-RAY DIFFRACTION	37	B	B	352 - 361	317 - 326
38	X-RAY DIFFRACTION	38	B	B	362 - 373	327 - 338
39	X-RAY DIFFRACTION	39	B	B	374 - 392	339 - 357
40	X-RAY DIFFRACTION	40	B	B	393 - 422	358 - 387

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