PDB-4pib: Crystal Structure of Uncharacterized Conserved Protein PixA from ...

ID or keywords:

Entry

Database: PDB / ID: 4pib

Title

Crystal Structure of Uncharacterized Conserved Protein PixA from Burkholderia thailandensis

Components

inclusion body protein

Inclusion bodies

Keywords

UNKNOWN FUNCTION / beta-fold /

inclusion body protein /

Structural Genomics / PSI-Biology / Midwest Center for Structural Genomics / MCSG

Function / homology

Inclusion body protein / Uncharacterised protein family PixA/AidA / PixA-like superfamily /

Inclusion body protein /

Immunoglobulin-like /

Sandwich / Mainly Beta /

metal ion binding / Uncharacterized protein

Function and homology information

Biological species

Burkholderia thailandensis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2 Å

Authors

Kim, Y. / Li, H. / Clancy, S. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To Be Published
Title: Crystal Structure of Uncharacterized Conserved Protein PixA from Burkholderia thailandensis
Authors: Kim, Y. / Li, H. / Clancy, S. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

History

Deposition	May 8, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 2, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Database references / Derived calculations ...Database references / Derived calculations / Other / Refinement description / Source and taxonomy / Structure summary Category: citation / entity_src_gen ...citation / entity_src_gen / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_conn_angle / pdbx_struct_oper_list / software / struct_keywords Item: _citation.journal_id_CSD / _entity_src_gen.pdbx_alt_source_flag ..._citation.journal_id_CSD / _entity_src_gen.pdbx_alt_source_flag / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_oper_list.symmetry_operation / _struct_keywords.text
Revision 1.2	Dec 27, 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_struct_conn_angle / refine_hist / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._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.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_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.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr2_label_alt_id / _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.ptnr1_symmetry / _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_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4pib.cif.gz	715.2 KB	Display	PDBx/mmCIF format
PDB format	pdb4pib.ent.gz	594.7 KB	Display	PDB format
PDBx/mmJSON format	4pib.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/pi/4pib ftp://data.pdbj.org/pub/pdb/validation_reports/pi/4pib	HTTPS FTP

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Related structure data

Similar structure data	4acz-1 6hfq-d 6hfp-d 3vaq-1 4mzd-d 2par-d 2ixo-1 3c10-3 1a4m-3 5ef7-2 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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: MCSG-APC110297

Similar structure data

Other databases

TargetTrack: MCSG-APC110297

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: inclusion body protein

B: inclusion body protein

C: inclusion body protein

D: inclusion body protein

E: inclusion body protein

F: inclusion body protein

G: inclusion body protein

H: inclusion body protein

I: inclusion body protein

J: inclusion body protein

hetero molecules

211 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: inclusion body protein

B: inclusion body protein

hetero molecules

defined by author&software
42.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: inclusion body protein

D: inclusion body protein

hetero molecules

defined by author&software
42.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: inclusion body protein

F: inclusion body protein

hetero molecules

defined by author&software
42.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: inclusion body protein

H: inclusion body protein

hetero molecules

defined by author&software
42.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

I: inclusion body protein

J: inclusion body protein

hetero molecules

defined by author&software
42.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	79.806, 84.868, 249.693
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

Components on special symmetry positions

ID	Model	Components
1	1	D-305- HOH

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Protein , 1 types, 10 molecules ABCDEFGHIJ

#1: Protein	inclusion body protein / Inclusion bodies Mass: 20875.650 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia thailandensis (bacteria) / Strain: E264 / Gene: BTH_I2413 / Plasmid: pMCSG68 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)gold / References: UniProt: Q2SVW5

#1: Protein

inclusion body protein /

Inclusion bodies

Mass: 20875.650 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Burkholderia thailandensis (bacteria) / Strain: E264 / Gene: BTH_I2413 / Plasmid: pMCSG68 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3)gold / References: UniProt: Q2SVW5

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Non-polymers , 5 types, 900 molecules

#2: Chemical	... ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 31 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 851 / 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: 2.04 Å³/Da / Density % sol: 39.68 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.2 M calcium chloride, 0.1 M HEPES pH 8.5, 20 %(w/v) PEG4000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97901 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 13, 2013
Radiation	Monochromator: double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97901 Å / Relative weight: 1
Reflection	Resolution: 2→50 Å / Num. obs: 114270 / % possible obs: 99.7 % / Redundancy: 6.1 % / R_sym value: 0.086 / Net I/av σ(I): 17.7 / Net I/σ(I): 8.2
Reflection shell	Resolution: 2→2.3 Å / Redundancy: 5.8 % / Mean I/σ(I) obs: 3.1 / R_sym value: 0.562 / % possible all: 99.6

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Processing

Software

Name	Version	Classification
PHENIX	(phenix.refine: dev_1621)	refinement
HKL-3000		phasing
RESOLVE		model building
PHENIX		phasing
HKL-3000		data scaling

Refinement

Method to determine structure:

SAD / Resolution: 2→36.111 Å / SU ML: 0.21 / Data cutoff high absF: 0 / Data cutoff low absF: 0 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.15 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.224	5263	5.05 %	random
R_work	0.181	-	-	-
obs	0.183	104282	90.94 %	-

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→36.111 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13309	0	100	851	14260

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	13933
X-RAY DIFFRACTION	f_angle_d	1.219	19044
X-RAY DIFFRACTION	f_dihedral_angle_d	14.16	4864
X-RAY DIFFRACTION	f_chiral_restr	0.049	2138
X-RAY DIFFRACTION	f_plane_restr	0.006	2490

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 (%)
2-2.0268	0.2705	84	0.1971	1644	X-RAY DIFFRACTION	46
2.0268-2.0506	0.256	109	0.2071	1800	X-RAY DIFFRACTION	51
2.0506-2.0756	0.241	94	0.2094	2019	X-RAY DIFFRACTION	56
2.0756-2.1019	0.2586	133	0.2119	2219	X-RAY DIFFRACTION	62
2.1019-2.1296	0.2395	135	0.2079	2508	X-RAY DIFFRACTION	70
2.1296-2.1587	0.2988	151	0.2097	2854	X-RAY DIFFRACTION	79
2.1587-2.1896	0.241	180	0.2083	3026	X-RAY DIFFRACTION	86
2.1896-2.2222	0.2701	203	0.2066	3293	X-RAY DIFFRACTION	92
2.2222-2.257	0.2806	186	0.1986	3452	X-RAY DIFFRACTION	96
2.257-2.2939	0.2427	170	0.2047	3585	X-RAY DIFFRACTION	98
2.2939-2.3335	0.2439	189	0.1968	3548	X-RAY DIFFRACTION	99
2.3335-2.3759	0.2397	196	0.2034	3590	X-RAY DIFFRACTION	99
2.3759-2.4216	0.2575	195	0.204	3593	X-RAY DIFFRACTION	100
2.4216-2.471	0.2678	196	0.2044	3553	X-RAY DIFFRACTION	100
2.471-2.5247	0.2853	189	0.2149	3588	X-RAY DIFFRACTION	100
2.5247-2.5835	0.2846	172	0.1994	3658	X-RAY DIFFRACTION	100
2.5835-2.648	0.2461	205	0.1968	3580	X-RAY DIFFRACTION	100
2.648-2.7196	0.2464	200	0.2036	3576	X-RAY DIFFRACTION	100
2.7196-2.7996	0.2381	204	0.2048	3576	X-RAY DIFFRACTION	100
2.7996-2.8899	0.2585	193	0.2013	3605	X-RAY DIFFRACTION	100
2.8899-2.9932	0.257	184	0.1984	3646	X-RAY DIFFRACTION	100
2.9932-3.113	0.214	172	0.1995	3628	X-RAY DIFFRACTION	100
3.113-3.2546	0.2284	192	0.1875	3648	X-RAY DIFFRACTION	100
3.2546-3.426	0.2204	179	0.183	3653	X-RAY DIFFRACTION	100
3.426-3.6405	0.2078	182	0.1665	3660	X-RAY DIFFRACTION	100
3.6405-3.9213	0.2067	211	0.1591	3625	X-RAY DIFFRACTION	100
3.9213-4.3153	0.1596	193	0.1415	3673	X-RAY DIFFRACTION	100
4.3153-4.9384	0.1679	167	0.1276	3726	X-RAY DIFFRACTION	100
4.9384-6.2167	0.1862	182	0.1648	3767	X-RAY DIFFRACTION	100
6.2167-36.1165	0.2125	217	0.1841	3726	X-RAY DIFFRACTION	95

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	2.3809	0.9587	0.1596	5.7173	-1.3469	3.3892	0.0793	-0.1158	0.2108	0.4232	-0.0402	0.3938	-0.1707	-0.4164	-0.1043	0.2471	-0.0603	0.0053	0.3233	-0.0811	0.1633	13.9027	18.5355	20.3865
2	2.629	0.996	-0.4012	1.0096	-0.476	2.0942	-0.0986	-0.0638	0.6076	-0.1307	-0.0617	0.4807	-0.6734	-0.5853	0.461	0.7277	-0.1551	0.0206	0.554	-0.2523	0.4999	15.4814	33.0779	28.9732
3	1.7504	0.1657	1.2738	0.2281	0.2652	2.4647	0.2109	-0.5369	-0.0345	0.3137	-0.1016	0.3865	0.3288	-0.7133	-0.0418	0.2736	-0.1603	0.066	0.5101	-0.0673	0.2768	9.7078	13.5025	20.7814
4	2.8108	1.2019	-0.9308	2.257	0.2107	0.6714	0.1807	-0.05	-0.3066	0.1124	-0.041	0.4402	0.6958	-0.6951	-0.1759	0.5338	-0.3442	0.0009	0.5668	0.0153	0.3181	9.3853	6.3844	24.9202
5	0.8719	0.0189	-0.2076	0.5129	-0.2107	1.3542	0.1658	-0.4543	0.0573	0.2364	-0.222	0.049	-0.0155	-0.1023	0.0072	0.2208	-0.1524	0.0219	0.3956	-0.0317	0.1883	18.5109	17.1679	25.0923
6	1.2833	-0.2365	-2.5455	0.7904	0.8196	5.2259	0.3009	-0.0369	-0.2805	0.3067	0.1188	-0.2806	0.3334	0.6657	-0.3018	0.2554	0.056	-0.0694	0.5671	-0.0303	0.2906	32.636	11.4167	19.2422
7	1.581	0.0995	0.5251	1.1797	0.7275	0.5828	0.3357	0.4032	-0.0626	-0.0127	-0.0087	-0.0239	0.3578	0.1662	-0.2918	0.196	0.0008	-0.0234	0.516	-0.0617	0.2446	28.8707	12.0564	12.4817
8	2.774	2.6189	-0.9254	2.4747	-0.8747	0.3059	0.0802	-0.302	-0.2704	0.1691	0.0215	0.612	0.2312	-0.3738	0.1538	0.0996	-0.6444	0.2842	0.6888	-0.0485	0.385	6.6199	10.9703	34.1522
9	2.4743	0.2701	-0.1529	2.216	-0.0258	1.9465	0.1273	-0.129	0.2923	0.0279	-0.1346	0.1855	-0.1108	-0.2483	0.0246	0.2281	-0.1158	0.0162	0.297	-0.059	0.1843	18.5624	24.1206	22.4309
10	2.8057	0.2807	-0.1533	1.8728	0.049	2.5934	0.0919	0.2259	-0.502	-0.0582	-0.0774	0.2229	0.4821	-0.102	0.0645	0.2435	0.0212	-0.0551	0.2957	-0.0993	0.2386	15.5773	7.66	4.4589
11	3.6419	-0.3816	0.8167	1.0223	1.6083	4.5149	-0.0935	-0.4755	-1.1489	0.2246	0.1147	0.6318	0.5489	-0.4805	-0.1063	0.2143	0.0173	0.0146	0.5238	0.0034	0.497	3.6156	14.5606	6.7444
12	1.3362	0.153	0.0762	1.0111	0.1522	2.5884	0.0584	0.3574	0.0376	-0.0097	0.0059	-0.0462	0.0024	0.0945	-0.0896	0.1221	0.0192	-0.0072	0.3267	-0.0432	0.1849	17.5682	15.3285	1.271
13	0.8718	0.6373	1.7997	1.8936	3.0202	5.7613	0.0218	0.6626	0.2276	-0.4395	0.1697	-0.0435	-0.6679	0.52	-0.124	0.2441	-0.1268	0.0331	0.5675	-0.0198	0.33	30.8868	23.5428	9.5647
14	1.4372	0.6699	0.1772	1.2014	0.9762	1.1354	0.2764	-0.3113	-0.0704	0.1852	-0.1068	-0.1136	-0.0669	0.0632	-0.1628	0.197	-0.066	0.019	0.48	-0.0328	0.1993	26.9948	21.2001	15.0669
15	2.1185	-0.8778	0.8625	2.1244	-0.108	0.6946	0.0947	0.2774	-0.4166	0.1004	0.0805	0.3004	0.1426	-0.3255	-0.2562	0.1315	0.1105	-0.0385	0.5961	-0.1026	0.2709	13.6228	10.5473	-2.538
16	2.1786	0.2324	0.2479	1.6133	0.5658	2.0911	0.1043	-0.1463	-0.2692	0.1052	0.0504	-0.187	0.4576	0.1482	-0.1285	0.2876	0.1024	-0.066	0.3891	-0.0992	0.3207	22.0154	6.3893	5.748
17	1.9076	0.8145	-0.0236	0.6525	0.7882	2.6708	-0.1674	0.4121	0.3633	-0.3731	0.0328	0.1473	-0.6439	0.3643	0.0774	0.3419	-0.1803	-0.0542	0.315	0.0499	0.2551	12.3547	22.2668	53.969
18	3.8763	1.7513	1.2919	0.7879	0.5657	3.3484	-0.112	0.2324	0.8928	-0.1318	-0.2584	0.2571	-0.5463	-0.222	0.2186	0.3231	-0.166	0.0615	0.6816	-0.0541	0.5752	28.7979	21.1573	57.9344
19	0.9495	0.1351	-0.2456	0.5586	0.2104	1.245	-0.3553	0.342	0.1604	-0.145	0.2567	-0.0363	-0.0562	0.6051	-0.0275	0.1937	-0.1907	0.0199	0.421	0.0095	0.1808	18.2051	15.1236	51.1129
20	1.72	0.9273	0.7442	1.9012	-0.3664	0.7018	-0.105	0.1632	-0.2219	-0.0292	0.0258	-0.0387	0.1529	0.1053	0.1052	0.1369	-0.0019	0.0188	0.128	-0.0322	0.2213	11.7991	2.8377	63.2757
21	2.6616	-0.2361	-0.3488	0.9806	0.2874	1.067	-0.0961	0.2986	0.3145	-0.1601	0.0789	-0.003	-0.237	0.3965	-0.0176	0.2437	-0.1515	-0.0313	0.2886	0.0409	0.2057	11.8886	19.3069	51.3485
22	3.7327	-1.2325	-1.0267	2.9259	0.595	3.3062	-0.1478	0.0183	0.2584	0.0016	0.0805	0.1016	-0.1985	0.2538	0.0696	0.2143	-0.0828	-0.0199	0.1189	0.0163	0.1673	13.132	21.5512	71.3117
23	1.714	-1.3851	1.0412	2.4547	-0.4216	1.6063	-0.1584	-0.569	-0.1067	0.0797	0.0962	-0.6999	0.4951	1.2567	0.0635	0.2705	0.1879	0.1215	0.8895	0.0476	0.3599	31.5543	5.4612	69.5605
24	1.7478	-1.2464	0.6429	3.7527	0.7157	0.9126	-0.237	-0.1393	-0.3816	0.4845	0.1328	-0.7739	0.4166	0.9447	0.1258	0.3371	0.1217	-0.1269	0.5028	0.0462	0.4411	28.2029	4.1632	79.4434
25	1.7039	-0.9501	0.0299	3.5621	0.7209	2.2973	-0.1331	0.0562	0.131	0.0103	0.07	-0.2672	-0.185	0.6833	-0.1625	0.2706	-0.3236	-0.0772	0.3229	-0.0036	0.1535	22.3763	20.1923	69.0104
26	0.0965	0.6567	0.0324	4.5354	-0.2669	5.684	-0.3096	0.1048	0.0422	-0.6474	0.0512	-0.8849	0.0044	1.1477	0.2259	0.387	-0.1365	0.0983	0.3855	0.0468	0.4534	20.778	29.0759	68.9604
27	0.881	0.6946	0.8001	1.1086	0.3868	1.5892	0.017	0.1684	0.0584	-0.156	-0.0148	-0.2188	-0.1542	0.6952	-0.1696	0.1366	-0.1543	0.0181	0.1506	0.0091	0.1991	16.011	19.0202	70.7327
28	0.6778	0.1703	-0.3278	1.4601	-0.2216	0.2433	0.0755	-0.1739	0.0322	0.2871	-0.1498	0.0204	0.0664	0.1178	0.0848	0.1398	-0.0568	-0.0136	0.1279	-0.0134	0.1601	15.7741	16.1163	82.2317
29	3.3802	-0.1939	4.0934	0.2654	-0.5342	7.8488	-0.2013	-0.4045	0.4584	-0.1008	0.0447	0.0325	-0.1247	-0.3734	0.1344	0.1468	-0.0246	0.0064	0.1226	-0.0487	0.2065	1.4186	8.3429	67.5899
30	1.7158	0.9319	0.8939	1.7241	0.0873	0.6124	-0.0316	0.2335	-0.1446	-0.2016	0.0859	-0.0746	-0.0181	0.1351	-0.0303	0.1351	-0.0252	0.0191	0.1118	-0.0037	0.196	5.2982	10.4269	62.1442
31	2.0227	-0.3093	0.0605	5.3825	0.8928	0.82	0.0541	-0.0133	0.1517	0.2656	0.0209	-0.4788	-0.1457	0.2896	-0.1144	0.1495	-0.0501	0.0044	0.147	0.0176	0.1488	21.2055	17.195	79.5522
32	2.115	-0.1309	0.4365	0.9226	-1.0054	1.777	0.1088	0.2281	-0.3695	0.0234	0.0458	-0.518	0.2729	0.5966	-0.1494	0.1435	0.0249	0.0235	0.2326	-0.0417	0.1834	20.5117	7.4892	71.942
33	1.9973	-0.1349	-0.3131	2.1692	0.3407	2.3685	-0.1	-0.1343	-0.2083	0.2965	-0.0409	0.4269	0.0737	-0.3566	0.1489	0.2936	-0.024	0.065	0.1801	0.007	0.2241	8.1081	15.1448	122.3456
34	0.932	-1.3589	-1.0773	2.8442	0.4461	2.6635	0.1887	0.1713	-0.7703	-0.2824	-0.2715	0.5652	0.469	-0.2623	0.0702	0.3943	0.034	-0.0738	0.1971	-0.0771	0.4359	20.0218	3.6173	118.6521
35	0.4927	-0.3177	0.3287	0.8995	-0.3017	1.7448	0.0303	-0.0014	-0.0573	0.3561	-0.0518	0.0378	0.0531	0.0327	0.0023	0.2956	-0.0279	0.0104	0.1159	0.0108	0.1814	17.0975	15.5726	125.1945
36	1.7668	2.1113	-2.3644	3.0113	-3.0892	3.4478	0.182	-0.2043	0.0886	0.4833	-0.1679	-0.2918	-0.4715	0.5564	-0.0053	0.3595	-0.0589	0.0134	0.2034	-0.0375	0.2965	23.4969	31.5034	117.5121
37	0.9746	0.0421	-0.4727	1.8043	-0.0424	0.4197	0.1028	0.1709	0.0798	-0.0949	0.0123	-0.0252	-0.3024	0.0417	-0.1026	0.3161	-0.033	0.0191	0.1356	-0.0075	0.1996	21.6653	27.3978	111.8836
38	2.6527	-1.5565	0.6143	2.1967	-0.739	0.8137	0.0477	-0.06	-0.5079	0.2491	0.0362	0.4287	0.2655	-0.0809	-0.0905	0.3904	-0.0049	0.0544	0.1485	-0.0079	0.266	12.191	13.7079	128.3652
39	1.6354	0.2844	-0.854	1.1821	0.5227	1.6108	-0.0257	-0.0288	-0.0175	0.1726	0.131	0.448	-0.2458	-0.498	-0.0502	0.2997	-0.0021	0.0384	0.1998	-0.0362	0.2386	7.514	20.9143	121.1
40	2.3997	0.1952	-0.4158	2.6622	-0.6392	2.8321	-0.114	0.1652	-0.2665	-0.0248	-0.044	-0.349	0.2748	0.3035	0.1372	0.2292	-0.0127	0.0323	0.2212	-0.0264	0.2032	23.5944	13.5833	104.0021
41	0.7048	0.2257	0.2405	1.0317	0.4596	1.8447	0.0306	-0.0339	-0.1623	0.0932	-0.0293	0.0227	0.3265	-0.1834	-0.0048	0.2396	-0.0529	0.0074	0.1457	0.0022	0.1831	13.7929	14.1286	102.2038
42	0.3262	0.1972	-0.2897	1.8088	0.1816	0.3563	-0.0408	-0.0494	0.1349	0.0448	-0.0598	0.1266	-0.4388	-0.1875	0.0568	0.3507	0.0122	0.0169	0.1307	-0.0018	0.2383	12.0929	29.9365	112.612
43	1.9215	-0.1082	0.1254	1.4104	-0.1638	1.7559	-0.0201	0.0631	-0.0998	0.085	0.0614	-0.0742	0.3022	0.3123	-0.0002	0.2239	-0.0355	0.0443	0.1495	0.0232	0.1819	22.4147	16.3607	101.9534
44	1.9798	-0.1394	0.6653	1.7203	0.421	1.7149	-0.105	-0.1159	0.0344	-0.3568	0.0982	0.2656	-0.2192	-0.1685	0.0007	0.2533	0.013	-0.06	0.124	0.0205	0.2421	7.9746	14.8335	154.267
45	0.4712	0.2739	1.5709	4.2614	0.5561	5.2416	0.0604	0.3806	0.8467	0.0273	0.0817	0.5249	-0.441	-0.6076	-0.1341	0.3974	0.0219	-0.0221	0.2384	0.0188	0.5465	16.5078	30.3752	157.5171
46	0.8669	-0.1557	0.2168	1.6515	-0.5119	1.3325	-0.0252	0.0312	0.0649	-0.2561	0.0175	-0.0127	-0.3129	-0.0271	-0.0182	0.2822	-0.015	-0.0269	0.0865	-0.0049	0.1803	16.4438	18.1618	151.3062
47	1.65	-0.1774	0.2363	1.4446	0.3519	1.035	-0.0371	-0.0764	-0.0184	-0.2355	0.0591	0.0671	-0.1173	0.0468	-0.037	0.1918	-0.0113	-0.0038	0.0781	-0.0053	0.1604	17.8534	10.9169	156.4037
48	4.3267	1.5075	-0.2036	3.7476	-0.4536	2.0792	-0.1963	-0.6288	0.0557	0.0807	0.0156	0.1415	-0.034	-0.2111	0.1224	0.1941	0.0582	-0.0414	0.2871	-0.0321	0.1752	10.3847	15.4788	171.5468
49	5.5331	5.3018	3.8858	5.1984	3.4324	3.461	-0.5006	0.3582	0.8676	0.2329	0.0034	-0.9388	-1.0536	0.6548	0.2733	0.4234	-0.0795	-0.2179	0.3588	0.071	0.5975	32.0438	26.6887	167.9833
50	2.3813	-3.3645	2.3575	6.0961	-1.6981	6.1381	-0.1849	0.1303	0.4319	0.2512	-0.3002	-0.7475	-0.5829	0.5948	0.1766	0.3249	-0.0476	-0.1733	0.2214	-0.0404	0.3602	33.0951	22.8657	177.9332
51	6.35	2.554	-1.6964	2.9993	-1.0415	3.4514	0.0282	-0.1201	0.6713	0.2944	0.1363	0.0067	-0.5715	0.0064	-0.1246	0.2718	0.0387	-0.0653	0.162	-0.0616	0.282	14.9044	23.5262	169.0738
52	5.9059	-1.1298	0.9414	0.784	1.2344	3.9842	0.028	-0.2049	0.9933	0.1166	0.1236	0.218	-0.4928	-0.1302	-0.1691	0.2755	0.1497	-0.0111	0.3389	-0.0632	0.3628	6.0447	24.0929	170.9717
53	1.3895	-0.3249	-0.1146	1.4765	0.1597	0.9269	-0.196	-0.4372	0.121	0.2167	0.1671	-0.0001	-0.2629	-0.2664	-0.0394	0.176	0.0849	-0.0171	0.3277	-0.0341	0.1539	16.5361	15.3776	175.6215
54	1.1642	1.3557	1.6719	3.2657	0.6197	3.4646	-0.1409	-0.3134	-0.0503	0.2425	0.0459	-0.0203	0.2546	0.0594	0.1414	0.1511	0.0804	-0.0189	0.1444	0.016	0.1826	18.2137	-0.0063	167.3856
55	1.6168	-0.2766	0.548	1.9304	0.0508	0.2014	0.0025	-0.0865	-0.0347	-0.1539	0.1464	0.0005	0.1463	0.0102	-0.1179	0.1577	0.0054	-0.0185	0.0972	0.0211	0.1717	17.6291	4.4003	161.7574
56	3.7621	-0.4369	-1.1923	1.0273	0.0667	0.4095	-0.0375	-0.2196	0.5406	0.1736	0.0863	-0.0519	-0.4637	-0.362	-0.1847	0.256	0.1501	-0.0556	0.3993	-0.1262	0.2494	18.529	20.7065	178.5072
57	2.0988	0.0016	0.6214	1.7609	0.0899	1.4445	-0.1138	-0.1405	0.4436	0.0758	0.1629	-0.2626	-0.2544	0.1212	-0.0249	0.2054	0.0143	-0.0591	0.1989	-0.026	0.2567	26.2069	17.4878	170.865
58	2.2562	-0.7915	-0.0537	2.0512	-0.0052	3.2331	0.2673	-0.3998	-0.7113	0.104	-0.2528	-0.0572	0.4871	0.4198	-0.0419	0.2372	0.008	-0.0606	0.2784	0.0635	0.3096	15.9717	7.1053	222.1687
59	3.1145	2.4753	-0.5545	2.6433	-1.3856	1.4314	-0.226	0.1691	-0.3262	-0.387	0.2472	-0.6443	0.2352	0.5141	-0.0622	0.255	-0.0549	0.0498	0.7305	0.0126	0.4621	31.01	14.8281	218.278
60	1.401	-1.0143	0.1532	0.7443	-0.3086	1.3457	-0.0626	-0.1714	0.069	0.0162	0.1337	-0.1235	-0.1542	0.5345	-0.0931	0.1261	-0.0294	-0.0149	0.3486	-0.0186	0.2022	18.7565	15.6183	225.3865
61	1.6268	-0.394	-0.561	2.4075	-2.2852	5.511	0.1618	-0.1522	0.6104	-0.2002	0.0174	-0.2632	-0.78	-0.3763	-0.1886	0.418	0.1311	-0.0224	0.2603	-0.0237	0.2906	5.6924	27.7702	217.8464
62	1.6515	-0.6506	-0.5881	1.2402	-0.3301	0.7327	0.2038	0.1357	0.1393	-0.2646	0.0098	0.0576	-0.6362	0.0232	-0.1205	0.3229	0.0449	0.0039	0.286	0.0435	0.2117	9.2404	24.3128	212.305
63	4.6538	0.6778	1.3859	1.8988	0.3058	0.6485	0.0164	-0.2386	-0.3431	0.1256	0.0725	-0.137	0.2282	0.5005	-0.1255	0.176	-0.0141	-0.0238	0.4349	0.0145	0.2436	18.8079	10.3216	228.5076
64	2.7651	-0.2055	-0.0057	1.9173	-0.4285	2.113	0.0064	-0.116	-0.2622	-0.0821	0.0061	0.1469	0.2505	-0.0449	0.002	0.1993	-0.0229	-0.0322	0.2492	0.0159	0.273	10.4956	8.5873	221.0726
65	5.7518	1.9667	0.1648	4.116	-1.1827	1.8863	0.0156	0.2908	-0.4596	-0.7749	-0.0275	0.0831	0.1975	0.4075	-0.0392	0.3914	0.1736	0.0211	0.368	0.0129	0.1796	16.7365	9.2113	204.9255
66	0.4659	-0.8014	0.0052	2.9124	-1.6864	1.8577	-0.0258	0.8685	0.9429	-0.1003	0.0339	-0.0373	-0.9512	0.5573	0.0348	0.8033	-0.1482	0.093	0.8557	0.2254	0.5223	23.2331	31.8282	202.5706
67	2.2481	-0.2998	0.1815	1.9964	-0.2762	2.6956	0.1817	0.5257	-0.1254	-0.2612	0.024	-0.2023	0.3439	1.1846	-0.115	0.3589	0.1889	0.0307	0.6848	-0.0314	0.2454	24.0808	12.7015	205.9671
68	1.2176	-0.8829	-0.2606	1.2029	0.179	0.3077	0.0042	-0.0101	-0.0305	0.082	-0.0038	-0.4754	-0.0455	0.2309	-0.1955	0.0666	0.76	-0.0276	0.9838	-0.1804	0.5957	28.8362	9.104	206.1355
69	0.9165	-0.0936	-0.3614	1.2702	-0.0415	1.2909	0.3635	0.7949	-0.0463	0.0203	-0.3147	-0.2128	0.2742	0.5935	-0.1828	0.2389	0.2253	0.0194	0.5656	-0.0298	0.1812	16.6517	15.3288	201.4014
70	2.7978	1.0626	-3.0953	0.7526	-1.7227	4.3041	0.2566	0.7423	-0.277	-0.3745	-0.007	0.2812	0.1421	-0.6723	-0.1694	0.2306	0.1301	-0.0599	0.4562	-0.0806	0.2594	0.7493	16.5218	209.0868
71	1.0735	-0.1449	0.3023	1.0336	-0.4295	0.3676	0.2159	0.1092	-0.0153	-0.0319	-0.2038	0.0818	-0.0368	0.1243	-0.0862	0.1722	0.1545	-0.0112	0.3819	-0.0055	0.2035	5.251	15.947	214.6403
72	3.3605	-2.0112	0.2733	3.1217	1.7748	2.1542	0.2915	0.1632	0.237	-0.3112	-0.0902	-0.6938	0.0316	0.5478	-0.1973	0.4462	0.2837	0.0402	1.1031	-0.0433	0.4613	26.2791	9.4353	192.2797
73	2.7002	-0.6525	-0.4677	1.0681	-0.056	3.008	0.1895	0.6076	0.6223	0.1658	-0.1521	-0.3162	-0.861	0.8601	-0.2104	0.4441	-0.068	0.0906	0.5628	0.0745	0.305	18.0546	25.2925	204.85

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 15 through 36 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 37 through 48 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 49 through 66 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 67 through 87 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 88 through 117 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 118 through 127 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 128 through 150 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 151 through 159 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 160 through 190 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 15 through 65 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 66 through 78 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 79 through 117 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 118 through 127 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 128 through 150 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 151 through 168 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 169 through 190 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 15 through 62 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 63 through 72 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 73 through 117 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 118 through 150 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 151 through 190 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 15 through 26 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 27 through 36 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 37 through 52 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 53 through 62 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 63 through 72 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 73 through 98 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 99 through 117 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 118 through 127 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 128 through 150 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 151 through 168 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 169 through 190 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 15 through 62 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 63 through 72 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 73 through 117 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 118 through 127 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 128 through 150 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 151 through 168 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 169 through 190 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 15 through 62 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 63 through 117 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 118 through 150 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 151 through 190 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 15 through 61 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 62 through 71 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 72 through 117 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 118 through 190 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 15 through 26 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 27 through 36 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 37 through 52 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 53 through 62 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 63 through 78 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 79 through 117 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 118 through 127 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 128 through 150 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 151 through 168 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 169 through 190 )
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 15 through 62 )
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 63 through 72 )
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 73 through 117 )
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 118 through 127 )
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 128 through 150 )
63	X-RAY DIFFRACTION	63	chain 'I' and (resid 151 through 168 )
64	X-RAY DIFFRACTION	64	chain 'I' and (resid 169 through 190 )
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 15 through 26 )
66	X-RAY DIFFRACTION	66	chain 'J' and (resid 27 through 48 )
67	X-RAY DIFFRACTION	67	chain 'J' and (resid 49 through 66 )
68	X-RAY DIFFRACTION	68	chain 'J' and (resid 67 through 77 )
69	X-RAY DIFFRACTION	69	chain 'J' and (resid 78 through 117 )
70	X-RAY DIFFRACTION	70	chain 'J' and (resid 118 through 127 )
71	X-RAY DIFFRACTION	71	chain 'J' and (resid 128 through 150 )
72	X-RAY DIFFRACTION	72	chain 'J' and (resid 151 through 159 )
73	X-RAY DIFFRACTION	73	chain 'J' and (resid 160 through 190 )

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