PDB-3tth: Structure of the spermidine N1-acetyltransferase (speG) from Coxi...

ID or keywords:

Entry

Database: PDB / ID: 3tth

Title

Structure of the spermidine N1-acetyltransferase (speG) from Coxiella burnetii

Components

Spermidine N1-acetyltransferase

Keywords

TRANSFERASE / Central intermediary metabolism

Function / homology

Function and homology information

diamine N-acetyltransferase / diamine N-acetyltransferase activity
Similarity search - Function

Biological species

Coxiella burnetii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 3.298 Å

Authors

Rudolph, M. / Cheung, J. / Franklin, M.C. / Cassidy, M. / Gary, E. / Burshteyn, F. / Love, J.

Citation

Journal: Proteins / Year: 2015
Title: Structural genomics for drug design against the pathogen Coxiella burnetii.
Authors: Franklin, M.C. / Cheung, J. / Rudolph, M.J. / Burshteyn, F. / Cassidy, M. / Gary, E. / Hillerich, B. / Yao, Z.K. / Carlier, P.R. / Totrov, M. / Love, J.D.

History

Deposition	Sep 14, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 9, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jun 24, 2015	Group: Database references
Revision 1.2	Sep 16, 2015	Group: Database references
Revision 1.3	Mar 16, 2016	Group: Database references
Revision 1.4	Nov 8, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.5	Nov 6, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _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	3tth.cif.gz	846.5 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tt/3tth ftp://data.pdbj.org/pub/pdb/validation_reports/tt/3tth	HTTPS FTP

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Related structure data

Related structure data	3tq8C 3tq9C 3tqaC 3tqbC 3tqcC 3tqdC 3tqeC 3tqfC 3tqgC 3tqhC 3tqiC 3tqjC 3tqlC 3tqmC 3tqnC 3tqoC 3tqpC 3tqqC 3tqrC 3tqsC 3tqtC 3tquC 3tqwC 3tqxC 3tqyC 3tqzC 3tr0C 3tr1C 3tr2C 3tr3C 3tr4C 3tr5C 3tr6C 3tr7C 3tr8C 3tr9C 3trbC 3trcC 3trdC 3treC 3trfC 3trgC 3trhC 3triC 3ty2C 3uwcC 4f3qC 4f3rC 4nbqC 4ng4C C: citing same article (ref.)
Similar structure data	5ix3-d 6cy6-d 3ld2-2 1s7k-d 6ije-d 6y5s-d 4m6a-5 3gj0-2 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) 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) 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

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	#146 - Feb 2012 Aminoglycoside Antibiotics similarity (3) #97 - Jan 2008 Circadian Clock Proteins similarity (3)

Deposited unit

A: Spermidine N1-acetyltransferase

B: Spermidine N1-acetyltransferase

C: Spermidine N1-acetyltransferase

D: Spermidine N1-acetyltransferase

E: Spermidine N1-acetyltransferase

F: Spermidine N1-acetyltransferase

G: Spermidine N1-acetyltransferase

H: Spermidine N1-acetyltransferase

I: Spermidine N1-acetyltransferase

J: Spermidine N1-acetyltransferase

K: Spermidine N1-acetyltransferase

L: Spermidine N1-acetyltransferase

hetero molecules

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

1

A: Spermidine N1-acetyltransferase

hetero molecules

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

2

B: Spermidine N1-acetyltransferase

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

3

C: Spermidine N1-acetyltransferase

hetero molecules

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

4

D: Spermidine N1-acetyltransferase

hetero molecules

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

5

E: Spermidine N1-acetyltransferase

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

6

F: Spermidine N1-acetyltransferase

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

7

G: Spermidine N1-acetyltransferase

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

8

H: Spermidine N1-acetyltransferase

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

9

I: Spermidine N1-acetyltransferase

hetero molecules

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

10

J: Spermidine N1-acetyltransferase

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

11

K: Spermidine N1-acetyltransferase

hetero molecules

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

12

L: Spermidine N1-acetyltransferase

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

13

A: Spermidine N1-acetyltransferase

B: Spermidine N1-acetyltransferase

C: Spermidine N1-acetyltransferase

D: Spermidine N1-acetyltransferase

E: Spermidine N1-acetyltransferase

F: Spermidine N1-acetyltransferase

hetero molecules

A: Spermidine N1-acetyltransferase

B: Spermidine N1-acetyltransferase

C: Spermidine N1-acetyltransferase

D: Spermidine N1-acetyltransferase

E: Spermidine N1-acetyltransferase

F: Spermidine N1-acetyltransferase

hetero molecules

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

14

G: Spermidine N1-acetyltransferase

H: Spermidine N1-acetyltransferase

I: Spermidine N1-acetyltransferase

J: Spermidine N1-acetyltransferase

K: Spermidine N1-acetyltransferase

L: Spermidine N1-acetyltransferase

hetero molecules

G: Spermidine N1-acetyltransferase

H: Spermidine N1-acetyltransferase

I: Spermidine N1-acetyltransferase

J: Spermidine N1-acetyltransferase

K: Spermidine N1-acetyltransferase

L: Spermidine N1-acetyltransferase

hetero molecules

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

Unit cell

Length a, b, c (Å)	177.887, 106.842, 143.851
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P2₁2₁2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
1	2
2	2
3	2
4	2
5	2
6	2
7	2
8	2
9	2
10	2

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain A and (resseq 100:100 )
2	1	1	chain D and (resseq 100:100 )
1	1	2	chain B and (resseq 5:26 or resseq 30:99 or resseq 101:167 )
2	1	2	chain C and (resseq 5:26 or resseq 30:99 or resseq 101:167 )
3	1	2	chain E and (resseq 5:26 or resseq 30:99 or resseq 101:167 )
4	1	2	chain F and (resseq 5:26 or resseq 30:99 or resseq 101:167 )
5	1	2	chain G and (resseq 5:26 or resseq 30:99 or resseq 101:167 )
6	1	2	chain H and (resseq 5:26 or resseq 30:99 or resseq 101:167 )
7	1	2	chain I and (resseq 5:26 or resseq 30:99 or resseq 101:167 )
8	1	2	chain J and (resseq 5:26 or resseq 30:99 or resseq 101:167 )
9	1	2	chain K and (resseq 5:26 or resseq 30:99 or resseq 101:167 )
10	1	2	chain L and (resseq 5:26 or resseq 30:99 or resseq 101:167 )

NCS ensembles :

ID
1
2

#1: Protein	Spermidine N1-acetyltransferase Mass: 20248.717 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Coxiella burnetii (bacteria) / Strain: RSA493 / Gene: speG, CBU_1678 / Plasmid: pET / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q83B40, diamine N-acetyltransferase
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.81 Å³/Da / Density % sol: 56.27 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 200 mM LiSO4, 100 mM Imid ph 8.0, 10% PEG 3000, temperature 293K, VAPOR DIFFUSION, SITTING DROP

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

NSLS

/ Beamline: X4C / Wavelength: 0.979 Å

Detector

Type: MAR CCD 165 mm / Detector: CCD / Date: Aug 25, 2011

Radiation

Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.979 Å / Relative weight: 1

Reflection

Resolution: 3.3→100 Å / Num. all: 42035 / Num. obs: 41951 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 8.2 % / B_iso Wilson estimate: 99.98 Å² / R_merge(I) obs: 0.08 / Net I/σ(I): 10.2

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Diffraction-ID	% possible all
3.3-3.36	7.2	0.422	1	100
3.36-3.42	7.6	0.399	1	100
3.42-3.48	7.9	0.365	1	100
3.48-3.55	8.2	0.278	1	100
3.55-3.63	8.3	0.259	1	100
3.63-3.72	8.4	0.243	1	100
3.72-3.81	8.4	0.207	1	100
3.81-3.91	8.4	0.157	1	100
3.91-4.03	8.4	0.137	1	100
4.03-4.16	8.4	0.108	1	100
4.16-4.31	8.4	0.096	1	100
4.31-4.48	8.4	0.088	1	100
4.48-4.68	8.3	0.078	1	100
4.68-4.93	8.3	0.074	1	100
4.93-5.24	8.3	0.071	1	100
5.24-5.64	8.3	0.069	1	100
5.64-6.21	8.3	0.074	1	100
6.21-7.11	8.2	0.064	1	100
7.11-8.96	8	0.049	1	100
8.96-100	7.3	0.041	1	97.1

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
SCALEPACK		data scaling
PHASER		phasing
PHENIX	1.7.1_743	refinement
PDB_EXTRACT	3.1	data extraction
HKL-2000		data collection
DENZO		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.298→43.747 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.99 / σ(F): 0 / Phase error: 27.55 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2886	2113	5.05 %
R_work	0.2384	-	-
obs	0.2409	41866	99.61 %
all	-	43979	-

Solvent computation

Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 76.422 Å² / k_sol: 0.282 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-12.2969 Å²	-0 Å²	-0 Å²
2-	-	-0.9251 Å²	-0 Å²
3-	-	-	-10.3336 Å²

Refinement step

Cycle: LAST / Resolution: 3.298→43.747 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16372	0	30	6	16408

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	16736
X-RAY DIFFRACTION	f_angle_d	0.84	22499
X-RAY DIFFRACTION	f_dihedral_angle_d	14.674	6359
X-RAY DIFFRACTION	f_chiral_restr	0.063	2400
X-RAY DIFFRACTION	f_plane_restr	0.005	2855

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	12	X-RAY DIFFRACTION	POSITIONAL
1	2	D	12	X-RAY DIFFRACTION	POSITIONAL	0.07
2	1	B	1332	X-RAY DIFFRACTION	POSITIONAL
2	2	C	1332	X-RAY DIFFRACTION	POSITIONAL	0.14
2	3	E	1332	X-RAY DIFFRACTION	POSITIONAL	0.135
2	4	F	1332	X-RAY DIFFRACTION	POSITIONAL	0.112
2	5	G	1332	X-RAY DIFFRACTION	POSITIONAL	0.093
2	6	H	1332	X-RAY DIFFRACTION	POSITIONAL	0.132
2	7	I	1328	X-RAY DIFFRACTION	POSITIONAL	0.118
2	8	J	1332	X-RAY DIFFRACTION	POSITIONAL	0.133
2	9	K	1332	X-RAY DIFFRACTION	POSITIONAL	0.094
2	10	L	1332	X-RAY DIFFRACTION	POSITIONAL	0.14

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 (%)
3.2985-3.4163	0.3273	207	0.2862	3862	X-RAY DIFFRACTION	98
3.4163-3.553	0.3369	214	0.2864	3919	X-RAY DIFFRACTION	100
3.553-3.7147	0.355	212	0.2905	3940	X-RAY DIFFRACTION	100
3.7147-3.9104	0.3285	182	0.264	3968	X-RAY DIFFRACTION	100
3.9104-4.1552	0.2876	221	0.2283	3955	X-RAY DIFFRACTION	100
4.1552-4.4757	0.2361	216	0.2096	3953	X-RAY DIFFRACTION	100
4.4757-4.9256	0.257	216	0.1913	3953	X-RAY DIFFRACTION	100
4.9256-5.6371	0.2612	220	0.2046	4010	X-RAY DIFFRACTION	100
5.6371-7.0972	0.3345	222	0.2765	4025	X-RAY DIFFRACTION	100
7.0972-43.7504	0.2806	203	0.2405	4168	X-RAY DIFFRACTION	98

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	6.9531	-0.0291	5.1113	7.4017	1.5737	9.9449	-0.5541	-1.5874	0.5447	0.6981	0.445	0.0179	-0.3009	0.5004	0.1842	0.6015	0.0337	0.1292	1.1154	-0.0679	0.6997	22.149	12.3165	-34.901
2	3.4957	1.3251	-1.5978	9.6455	8.8312	2.018	-0.635	-0.8271	0.8034	-0.4653	1.2105	-1.3997	-0.2585	1.168	-0.6917	0.5488	-0.0814	-0.0537	1.1425	-0.1478	1.0267	32.8028	12.6252	-46.3627
3	2.1315	-0.7215	-0.9645	1.1524	-0.4905	2.1675	0.0915	-1.2004	1.2638	0.2458	0.7968	-0.9923	-1.0584	2.1638	-0.6331	0.9025	-0.4825	0.0906	1.8604	-0.4481	1.2292	36.9428	21.365	-40.4295
4	7.643	2.4212	-0.7614	9.8773	-3.1409	8.1007	0.4579	0.6158	0.3669	-0.4629	-0.393	0.1508	-0.5486	0.4346	0.0728	1.3062	-0.0622	0.2109	0.6738	0.0312	0.7814	20.2049	15.4638	-70.0663
5	7.8617	0.0739	-7.9625	3.5767	4.8354	2.0464	0.8011	-0.9763	0.4428	-1.1233	-0.626	-0.742	-0.4613	0.0328	-0.1113	1.3463	-0.0763	0.2916	0.5937	0.258	0.8982	23.8372	25.6025	-58.6142
6	1.3536	-0.5065	1.52	2.6497	-1.027	1.5384	1.0116	1.1697	0.878	-1.0711	0.0004	-1.0226	-1.6376	2.0688	-0.0193	1.9759	-0.6039	0.9864	1.1791	0.4455	1.2602	33.4188	26.3746	-64.4376
7	9.0016	4.0792	1.3396	8.4133	1.9405	2.3839	0.1265	-1.1525	0.7196	-0.5067	-0.3186	0.5682	-0.9918	-0.7499	0.2012	0.9195	0.1115	0.0166	0.551	-0.0127	0.6531	0.174	24.7396	-34.9504
8	6.6251	-2.5016	-5.854	5.083	4.9763	2.0374	0.0235	-0.2293	1.2022	-1.1275	-0.4588	0.0608	-0.2854	-0.0968	0.5734	1.3537	-0.0207	0.0471	0.4451	-0.0276	1.1825	5.5775	34.1724	-46.2849
9	3.1838	-0.7221	0.8065	1.0718	-0.936	0.7309	0.3193	-2.068	1.8368	-0.5324	0.1508	0.1216	-1.8399	-0.849	0.0015	2.04	0.1667	0.0773	0.0079	-0.2426	1.3321	0.066	42.0204	-40.1667
10	8.5426	-1.9727	2.1013	6.1231	-2.097	7.9476	-0.0454	0.76	-0.5649	-0.2506	-0.0087	-0.3573	0.2506	0.2957	0.2181	1.3015	0.1976	0.2076	0.5972	0.1029	0.9899	-3.9165	25.048	-70.0818
11	9.7886	3.7535	-7.0836	7.4058	-6.9651	2.0492	0.6555	1.0485	1.4108	0.7574	-0.0101	-0.0742	-0.8455	-0.5764	-0.5263	1.1854	0.3155	-0.0413	0.6259	0.1724	1.0561	-10.2403	33.7218	-58.5317
12	1.7824	0.6108	0.526	0.644	0.7285	0.6211	-0.1095	1.4078	1.6313	-0.5458	-0.1296	-0.335	-1.1603	0.1891	0.2955	2.3911	0.4957	0.2406	0.3866	0.5691	1.535	-5.9036	42.2705	-64.3783
13	6.802	-1.4956	-2.6403	2.3377	3.1911	9.7786	-0.1008	-0.4765	-0.0021	0.9026	-0.033	0.2476	0.0465	-0.4115	0.2719	0.8361	0.2071	-0.0504	0.6928	-0.0202	0.7369	-22.1063	12.7715	-34.9245
14	1.7827	0.9838	0.7689	1.4776	-0.3328	1.2959	0.2779	0.1095	0.4788	0.153	-0.1317	0.4868	-0.634	-1.0421	-0.1111	0.9918	0.5857	0.0228	1.2206	-0.1761	0.9395	-35.1662	21.5173	-41.5039
15	2.4447	2.6961	3.3182	7.2226	0.3046	7.5979	-0.2725	0.8192	0.5736	-0.6969	0.0892	-0.0148	-0.5053	0.0055	0.1439	0.8766	0.2766	-0.0162	0.9134	0.068	0.7148	-23.5773	9.2278	-69.9181
16	4.2404	-2.3011	0.4036	1.9883	1.9703	1.9989	-0.3842	-0.4117	0.4847	0.2576	1.1388	0.466	-0.4782	-0.2779	-0.4118	0.9437	0.3516	-0.4704	0.9326	-0.073	0.9205	-34.2077	7.9228	-58.4333
17	1.0528	0.4913	-0.2003	1.9377	0.7495	0.3489	-0.0929	0.2656	0.797	-0.6962	0.6247	0.1118	-0.947	-0.6199	0.0212	1.0651	0.7068	-0.5923	1.6276	0.1223	0.7445	-39.5498	15.8401	-64.3153
18	2.1862	3.8257	2.8226	8.0328	-0.1172	7.4541	-0.8177	0.8913	-0.2149	-1.7063	0.4284	-0.5325	-0.0688	0.5961	0.4527	0.9793	-0.0116	0.1381	1.4216	-0.1008	0.8829	-25.6868	4.0107	0.9273
19	4.4267	-2.7516	3.5512	8.3351	-7.1968	2.0358	-0.4445	-0.6523	-0.1055	-0.2867	1.134	1.065	-0.2071	-1.0683	-0.5585	0.7484	0.1109	-0.1009	2.2523	-0.2895	0.8264	-35.5188	0.0711	12.4749
20	1.4813	0.9302	-0.4202	4.0985	-0.0934	0.2778	-0.3911	0.6869	0.1618	-1.3455	0.5241	0.8963	-0.4273	-1.561	-0.2348	1.2261	0.1886	-0.3454	2.4065	-0.1211	1.0224	-42.2345	6.0525	5.4329
21	6.2958	5.5567	1.6636	9.6458	1.9943	1.6801	-0.8491	0.4285	0.4935	-1.2038	0.5928	0.9631	-0.655	-1.3896	0.1466	0.9467	0.506	-0.0488	2.4572	-0.098	0.7113	-43.7588	9.3425	12.0438
22	6.2876	-5.0664	-5.9777	2.1082	3.8925	2.0294	-0.0948	-1.0065	0.1372	1.6325	-0.3766	-0.4222	-0.2563	-0.0753	0.7515	0.9571	0.3069	-0.0991	1.3201	-0.1136	0.7985	-24.9758	9.3928	41.4023
23	2.0009	2.0091	1.648	9.8796	-1.7728	2.0103	0.6705	1.0951	0.0285	-0.0514	0.2061	1.2563	1.5384	-0.9058	-0.8457	1.0514	0.1286	-0.154	1.2795	-0.2188	0.9195	-26.4371	-0.052	29.4051
24	2.0549	3.1035	-3.5336	2.0206	-5.5919	8.0835	-0.204	0.0214	-0.2305	0.0149	-0.3023	-0.4594	-0.2259	-0.1979	0.4201	0.7241	0.325	-0.1668	1.2326	-0.2733	0.9176	-17.3952	5.5521	29.9327
25	4.5832	-2.2255	1.2036	5.1213	-0.8345	2.0079	-0.1516	-0.9138	0.6758	1.662	0.1966	-0.5706	-0.446	-0.5141	0.0895	1.3436	0.8947	-0.3006	1.5831	-0.2143	0.9309	-27.4634	14.0737	40.6629
26	9.2044	1.3526	-7.6368	6.1196	-4.436	2.0406	-0.371	0.9065	0.014	-0.15	-0.0964	0.5426	-0.5321	-0.2104	0.1683	0.9516	0.6358	-0.2215	1.6594	-0.3793	0.6439	-31.4107	15.621	24.623
27	0.8173	-0.0072	0.6013	1.1016	0.3348	1.1724	-0.0009	-0.3822	0.1171	0.8804	-0.0713	0.8028	-0.9194	-2.2731	0.1159	0.8692	1.1899	0.0611	2.6099	-0.4235	0.8777	-40.5313	12.923	30.5992
28	7.1184	-2.4162	1.6875	5.3298	-2.5917	5.7997	-0.7623	2.2269	0.2222	-0.434	-0.1111	-0.2473	-0.2635	-0.4799	0.734	1.1975	0.0983	-0.1244	1.5885	-0.1041	0.8392	-10.7827	24.9931	2.9494
29	3.184	0.6552	0.3692	1.9918	0.2216	0.8117	-0.7924	1.8945	1.0491	-0.8962	0.3492	0.2624	-1.8063	-1.0526	0.3544	2.1348	0.4764	-0.3852	1.9355	0.3001	1.1288	-15.2672	39.873	6.3897
30	5.3695	2.6194	-0.4579	8.6407	4.6808	7.0906	0.0394	-0.8836	-0.3072	0.7246	-0.1574	-0.1457	-0.4636	-0.6479	0.1865	1.1934	0.1354	-0.1621	0.8193	0.1528	0.7523	-5.7925	25.2158	36.0506
31	9.4733	-6.1158	-9.102	8.0881	5.692	2.0432	0.7237	0.591	0.8839	-0.7862	-0.8876	0.0858	-0.3662	0.0653	0.1042	1.5278	0.0783	-0.3648	0.6485	-0.0227	0.9172	-2.4589	35.3104	24.5155
32	5.2298	-0.1624	0.2026	2.8096	-0.7944	2.2913	0.3322	-0.6758	1.5643	0.4167	-0.3391	0.4081	-2.0031	-0.6509	0.0518	2.0326	0.336	-0.2538	1.0388	-0.2063	1.1798	-9.4696	41.9228	30.3063
33	5.0359	-0.158	-2.6532	2.2145	-0.7089	4.5059	0.6194	1.2103	-0.5673	-1.1011	-0.5135	0.779	0.2368	0.0529	-0.0482	1.2742	-0.1636	-0.2855	1.4264	-0.1247	0.9466	15.9171	20.0247	0.921
34	9.311	0.2812	-8.5894	5.2632	4.9304	2.0334	0.5161	-0.3021	0.647	-0.6568	-0.3422	-0.444	-0.2057	0.0687	0.0353	1.2933	-0.3081	-0.1942	1.1391	0.3244	1.0134	17.6115	30.6105	12.38
35	2.004	-1.0418	0.2356	1.4209	0.1184	1.3074	0.2073	1.1884	0.7157	-1.2127	-0.3523	-0.3031	-0.9569	0.7608	0.1041	1.8651	-0.619	-0.1369	1.6884	0.4072	1.0221	26.9683	33.2163	6.4425
36	8.721	2.3205	3.347	6.7969	1.9925	8.7133	0.2312	-1.5011	0.07	1.1995	-0.4928	1.1995	0.3718	-0.4119	0.256	0.6986	-0.1822	0.24	0.9381	0.1705	0.7567	20.4367	17.3797	41.3575
37	7.141	1.2655	-0.25	7.1968	3.1972	10.0663	-0.683	0.1342	-0.5243	-0.2742	0.3085	0.4956	-0.9529	0.7166	0.3797	0.5652	-0.2649	-0.0323	0.9759	0.2229	0.8196	17.8118	16.9849	33.6025
38	4.1654	0.4988	-4.5182	9.7548	9.0539	2.0355	-0.3988	0.3379	0.6115	-2.5032	0.1132	-0.3364	0.5971	0.5267	-0.2149	-0.2831	-1.0358	-0.5049	1.4756	0.3723	0.8705	29.0099	19.6769	24.5363
39	2.7306	-0.1702	0.87	1.0162	-0.7592	1.6776	-0.4357	-0.2296	0.6664	0.3585	0.0062	-0.3482	-1.6469	1.1116	0.303	1.0681	-0.7473	-0.2568	1.5376	0.2113	0.8129	31.125	29.0446	30.3674

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 5:76)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 77:91)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 92:168)
4	X-RAY DIFFRACTION	4	chain 'B' and (resseq 5:76)
5	X-RAY DIFFRACTION	5	chain 'B' and (resseq 77:91)
6	X-RAY DIFFRACTION	6	chain 'B' and (resseq 92:168)
7	X-RAY DIFFRACTION	7	chain 'C' and (resseq 5:76)
8	X-RAY DIFFRACTION	8	chain 'C' and (resseq 77:91)
9	X-RAY DIFFRACTION	9	chain 'C' and (resseq 92:167)
10	X-RAY DIFFRACTION	10	chain 'D' and (resseq 5:76)
11	X-RAY DIFFRACTION	11	chain 'D' and (resseq 77:91)
12	X-RAY DIFFRACTION	12	chain 'D' and (resseq 92:168)
13	X-RAY DIFFRACTION	13	chain 'E' and (resseq 5:76)
14	X-RAY DIFFRACTION	14	chain 'E' and (resseq 77:167)
15	X-RAY DIFFRACTION	15	chain 'F' and (resseq 5:76)
16	X-RAY DIFFRACTION	16	chain 'F' and (resseq 77:91)
17	X-RAY DIFFRACTION	17	chain 'F' and (resseq 92:168)
18	X-RAY DIFFRACTION	18	chain 'G' and (resseq 5:76)
19	X-RAY DIFFRACTION	19	chain 'G' and (resseq 77:91)
20	X-RAY DIFFRACTION	20	chain 'G' and (resseq 92:155)
21	X-RAY DIFFRACTION	21	chain 'G' and (resseq 156:169)
22	X-RAY DIFFRACTION	22	chain 'H' and (resseq 5:26)
23	X-RAY DIFFRACTION	23	chain 'H' and (resseq 27:40)
24	X-RAY DIFFRACTION	24	chain 'H' and (resseq 41:57)
25	X-RAY DIFFRACTION	25	chain 'H' and (resseq 58:76)
26	X-RAY DIFFRACTION	26	chain 'H' and (resseq 77:91)
27	X-RAY DIFFRACTION	27	chain 'H' and (resseq 92:168)
28	X-RAY DIFFRACTION	28	chain 'I' and (resseq 5:91)
29	X-RAY DIFFRACTION	29	chain 'I' and (resseq 92:167)
30	X-RAY DIFFRACTION	30	chain 'J' and (resseq 5:76)
31	X-RAY DIFFRACTION	31	chain 'J' and (resseq 77:91)
32	X-RAY DIFFRACTION	32	chain 'J' and (resseq 92:168)
33	X-RAY DIFFRACTION	33	chain 'K' and (resseq 5:76)
34	X-RAY DIFFRACTION	34	chain 'K' and (resseq 77:91)
35	X-RAY DIFFRACTION	35	chain 'K' and (resseq 92:167)
36	X-RAY DIFFRACTION	36	chain 'L' and (resseq 5:26)
37	X-RAY DIFFRACTION	37	chain 'L' and (resseq 29:76)
38	X-RAY DIFFRACTION	38	chain 'L' and (resseq 77:91)
39	X-RAY DIFFRACTION	39	chain 'L' and (resseq 92:168)

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