PDB-1xpu: Structural mechanism of inhibition of the Rho transcription termi...

ID or keywords:

Entry

Database: PDB / ID: 1xpu

Title

Structural mechanism of inhibition of the Rho transcription termination factor by the antibiotic 5a-(3-formylphenylsulfanyl)-dihydrobicyclomycin (FPDB)

Components

5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'
Rho transcription termination factor

Keywords

TRANSCRIPTION/RNA / Rho transcription termination factor / 5a-(3-formylphenylsulfanyl)-dihydrobicyclomycin (FPDB) / ATPgammaS / TRANSCRIPTION-RNA COMPLEX

Function / homology

Function and homology information

methane monooxygenase (soluble) / : / : / : / ATP-dependent activity, acting on RNA / helicase activity / DNA-templated transcription termination / Hydrolases; Acting on acid anhydrides; Acting on acid anhydrides to facilitate cellular and subcellular movement / one-carbon metabolic process / ATP hydrolysis activity ...
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.05 Å

Authors

Skordalakes, E. / Brogan, A.P. / Park, B.S. / Kohn, H. / Berger, J.M.

Citation

Journal: Structure / Year: 2005
Title: Structural mechanism of inhibition of the rho transcription termination factor by the antibiotic bicyclomycin
Authors: Skordalakes, E. / Brogan, A.P. / Park, B.S. / Kohn, H. / Berger, J.M.

History

Deposition	Oct 9, 2004	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 2, 2004	Provider: repository / Type: Initial release
Revision 1.1	Apr 30, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Version format compliance

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	1xpu.cif.gz	429.7 KB	Display	PDBx/mmCIF format
PDB format	pdb1xpu.ent.gz	364.3 KB	Display	PDB format
PDBx/mmJSON format	1xpu.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	1xpu_validation.pdf.gz	3.3 MB	Display	wwPDB validaton report
Full document	1xpu_full_validation.pdf.gz	3.4 MB	Display
Data in XML	1xpu_validation.xml.gz	85.3 KB	Display
Data in CIF	1xpu_validation.cif.gz	115.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xp/1xpu ftp://data.pdbj.org/pub/pdb/validation_reports/xp/1xpu	HTTPS FTP

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Related structure data

Related structure data	1xpoC 1xprC C: citing same article (ref.)
Similar structure data	3lkd-2 1xpo-1 1xpr-4 4ksi-d 1xpo-5 2zif-d 6ome-d 3uek-d 1xpr-3 2j9a-d 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

1xpoC

1xprC

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	#219 - Mar 2018 Vacuolar ATPase similarity (2) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #131 - Nov 2010 Inteins similarity (2) #72 - Dec 2005 ATP Synthase similarity (2) #150 - Jun 2012 Sliding Clamps similarity (1)

Deposited unit

G: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

M: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

H: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

J: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

K: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

L: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

A: Rho transcription termination factor

B: Rho transcription termination factor

C: Rho transcription termination factor

D: Rho transcription termination factor

E: Rho transcription termination factor

F: Rho transcription termination factor

hetero molecules

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

1

G: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

A: Rho transcription termination factor

hetero molecules

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

2

M: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

B: Rho transcription termination factor

hetero molecules

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

3

H: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

C: Rho transcription termination factor

hetero molecules

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

4

J: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

D: Rho transcription termination factor

hetero molecules

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

5

K: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

E: Rho transcription termination factor

hetero molecules

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

6

L: 5'-R(*CP*UP*CP*UP*CP*UP*CP*U)-3'

F: Rho transcription termination factor

hetero molecules

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

Unit cell

Length a, b, c (Å)	119.477, 206.935, 148.607
Angle α, β, γ (deg.)	90.00, 96.95, 90.00
Int Tables number	5
Cell setting	monoclinic
Space group name H-M	C121

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RNA chain / Protein , 2 types, 12 molecules GMHJKLABCDEF

#1: RNA chain	5'-R(CPUPCPUPCPUPCPU)-3' Mass: 2400.433 Da / Num. of mol.: 6 / Source method: obtained synthetically / Details: ssRNA
#2: Protein	Rho transcription termination factor Mass: 47070.168 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Production host: Escherichia coli (E. coli) / References: UniProt: P22869, UniProt: P0AG30*PLUS

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Non-polymers , 4 types, 37 molecules

#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-AGS / PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER / ATP-GAMMA-S / ADENOSINE 5'-(3-THIOTRIPHOSPHATE) / ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE) / ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE Mass: 523.247 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₂P₃S / Comment: ATP-gamma-S, energy-carrying molecule analogue*YM
#5: Chemical	ChemComp-FPD / 5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN Mass: 440.467 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₁₉H₂₄N₂O₈S
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 20 / 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: 3.16 Å³/Da / Density % sol: 60.8 %

Crystal grow

Temperature: 293 K / Method: vapor diffusion / pH: 6.5
Details: PEG 8000, Na Cacodylate, NaCl, Glycerol, FOS-Choline-12, pH 6.5, VAPOR DIFFUSION, temperature 293K

Components of the solutions

ID	Name	Crystal-ID	Sol-ID
1	PEG 8000	1	1
2	NaCl	1	1
3	glycerol	1	1
4	FOS-Choline-12	1	1
5	sodium Cacodylate	1	1
6	PEG 8000	1	2
7	NaCl	1	2
8	glycerol	1	2

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.1 Å
Detector	Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.1 Å / Relative weight: 1
Reflection	Resolution: 2.9→20 Å / Num. obs: 63215 / Observed criterion σ(I): 1
Reflection shell	Resolution: 2.9→2.974 Å / % possible all: 81

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Processing

Software

Name	Version	Classification
MOSFLM		data reduction
SCALA		data scaling
AMoRE		phasing
REFMAC	5.2	refinement
CCP4	(SCALA)	data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.05→20 Å / Cor.coef. F_o:F_c: 0.896 / Cor.coef. F_o:F_c free: 0.897 / SU B: 59.115 / SU ML: 0.451 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.575 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.29493	2885	5 %	RANDOM
R_work	0.27589	-	-	-
obs	0.28784	54446	86.53 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 33.43 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.78 Å²	0 Å²	0.55 Å²
2-	-	1.86 Å²	0 Å²
3-	-	-	0.05 Å²

Refinement step

Cycle: LAST / Resolution: 3.05→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19271	240	342	20	19873

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.022	20163
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.049	2.004	27253
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.043	5	2423
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.741	24.189	888
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.536	15	3731
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.791	15	162
X-RAY DIFFRACTION	r_chiral_restr	0.061	0.2	3131
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	14686
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.206	0.2	9802
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.298	0.2	13711
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.174	0.2	629
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	0.207	0.2	51
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.118	0.2	3
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_mcbond_it	0.002	1.5	12578
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.002	2	19632
X-RAY DIFFRACTION	r_scbond_it	0.005	3	8449
X-RAY DIFFRACTION	r_scangle_it	0.008	4.5	7621
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 3.05→3.127 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.455	133	-
R_work	0.471	2505	-
obs	-	-	83.79 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	4.8535	-0.7402	-2.0322	1.9041	-0.7652	5.6001	-0.299	0.2614	-0.3272	-0.0364	0.2705	0.0407	1.2126	0.5555	0.0285	0.3094	-0.0844	0.0028	0.0557	-0.1378	0.4622	-12.7176	-56.692	-9.967
2	8.0032	-1.6509	2.2781	0.6184	-0.1166	1.0978	-0.4673	-0.4593	-0.5469	-0.2168	-0.0716	1.0633	0.0898	-0.5782	0.539	0.1363	-0.2033	0.0305	0.0022	0.0028	0.848	-47.5334	-34.9588	19.1134
3	2.947	1.64	-1.3432	6.9957	0.5942	5.6232	-0.1601	0.049	0.0764	0.0843	0.2226	0.8252	-0.2632	0.0147	-0.0625	-0.2631	0.1334	0.0079	0.0143	0.1337	0.2851	-52.6604	13.4007	28.1488
4	6.6432	0.8199	-3.0012	5.7574	1.2085	5.4018	0.2889	0.5592	1.1654	-0.3941	-0.0682	0.4562	-0.5704	-0.2285	-0.2207	0.2221	0.2569	-0.0769	-0.259	0.1321	0.0082	-16.8437	47.1866	21.0213
5	6.9151	-2.7975	-3.4423	2.8353	2.3532	3.4238	0.2533	0.2796	0.8065	-0.0379	-0.0904	-0.5362	-0.4373	0.6057	-0.1629	0.3932	-0.0536	0.3632	-0.0701	0.1923	0.1824	29.6539	33.8078	8.3116
6	3.1043	0.3793	-1.1626	14.575	3.8466	3.0721	-0.0554	0.1238	-0.4836	-0.6069	0.416	-1.1841	0.5314	-0.1021	-0.3606	0.0109	0.05	0.0937	-0.0305	-0.1118	0.0029	45.2809	-12.7703	10.2366
7	1.4879	-0.6622	-0.1372	2.3476	0.5599	4.9496	-0.1093	0.1769	-0.1049	0.0441	-0.0215	0.3527	0.0096	-0.4662	0.1309	-0.1099	-0.1505	0.0099	-0.2864	0.0787	0.0464	-25.1103	-44.2001	7.2309
8	1.6155	0.5679	0.1602	2.324	0.7905	2.2877	0.0057	0.254	-0.2236	-0.3307	-0.0213	0.9059	0.0402	-0.1927	0.0156	-0.1334	0.0197	0.0339	0.0964	-0.0299	0.4539	-48.1786	-13.4299	26.1169
9	3.2033	1.0306	1.1807	1.3769	0.2399	3.0803	-0.2614	0.5328	0.5282	-0.25	0.3258	0.574	-0.2619	-0.296	-0.0644	-0.2354	0.2096	-0.0771	-0.0364	0.0572	-0.0059	-34.8933	28.0462	27.8675
10	3.6083	-0.6935	0.6226	2.0795	0.0813	1.3304	0.3357	0.8292	0.5001	-0.7536	-0.1658	-0.4609	-0.3884	-0.0894	-0.1699	0.2817	0.1683	0.1899	-0.2313	0.1344	-0.0764	5.178	41.0573	18.4421
11	0.5985	-0.5596	1.1684	2.649	-1.0495	5.0348	0.215	0.1969	0.3977	-0.6652	0.0312	-0.3794	-0.1604	0.1826	-0.2462	-0.1937	-0.0031	0.2332	0.0107	0.0053	-0.0954	37.71	13.0718	12.2176
12	3.9138	0.2894	1.5509	1.6107	0.66	4.2239	-0.0875	-0.0257	-0.4998	-0.2979	0.0211	-0.1101	0.4576	-0.4089	0.0664	0.1651	0.0988	-0.1039	-0.2382	-0.1418	-0.0411	35.4737	-28.6162	23.752
13	2.2773	-0.0515	0.3204	3.0048	0.2753	3.7554	-0.033	-0.31	0.043	0.3756	0.136	-0.3683	0.2493	0.4823	-0.1031	-0.1726	0.1058	-0.0031	-0.2035	0.0179	0.0007	-9.0905	-33.3686	25.4197
14	2.1821	0.2352	0.283	3.2495	0.8476	2.5851	0.0351	-0.3015	-0.1884	0.6754	0.0313	0.0563	0.2814	0.1119	-0.0664	-0.2334	-0.0005	0.1392	-0.2065	0.0149	-0.0974	-27.0721	-12.3493	42.2763
15	1.8061	0.9368	0.5595	3.5664	0.7798	3.1568	-0.0361	-0.218	-0.1817	0.4091	0.0611	0.2336	0.1436	-0.0463	-0.025	-0.3945	0.1953	0.072	-0.2686	-0.0328	-0.5014	-19.0643	18.4395	46.8031
16	3.9845	-0.0471	0.4381	2.1366	-0.101	2.6341	0.0379	-0.4843	0.2387	0.4152	0.184	-0.6346	-0.2192	0.099	-0.2219	-0.2396	0.0621	0.011	-0.3508	-0.1152	-0.3191	10.5129	30.2112	41.7794
17	3.0895	-0.5296	0.5078	2.4033	-0.841	3.3015	0.0456	-0.4339	0.322	0.4261	0.12	-0.3942	-0.1702	0.122	-0.1656	-0.4399	0.0174	0.0253	-0.1731	-0.1942	-0.2252	37.1489	12.2695	38.5922
18	1.8073	-0.2854	0.4406	2.8198	-0.9375	3.3025	0.0964	-0.4528	-0.2779	0.2503	0.0405	0.0487	0.2501	0.0119	-0.1369	-0.051	0.0821	-0.1677	-0.0193	-0.0711	-0.2409	39.2333	-18.4236	47.9121
19	0.85	2.0778	-2.4088	8.1197	-2.6869	10.1963	0.8786	-0.5536	-0.1083	1.2787	-1.4209	1.1395	-0.3554	1.2265	0.5423	0.6019	0.3393	-0.2992	0.5817	0.0327	0.7425	0.8657	-46.4498	47.6915
20	9.7262	0.3014	6.9319	6.5284	10.286	20.4991	-0.7103	-0.3016	1.4501	-0.7597	0.4886	-0.3062	-0.9854	0.2051	0.2218	0.8095	-0.1395	0.1679	0.4081	0.1982	0.4261	-26.7523	-18.4131	69.099
21	21.1904	-19.3994	-1.9584	18.4275	4.3673	10.1054	-0.4653	0.4395	0.7309	0.3964	0.4454	0.307	0.3653	2.0784	0.0199	0.3196	-0.0895	0.1603	0.4394	0.0842	-0.3221	-19.6628	26.2637	73.0093
22	26.2176	1.1918	10.4681	10.5398	1.6367	4.3082	0.3928	-0.0818	0.1881	0.5337	-1.1298	-1.0121	-0.3639	1.1312	0.737	0.5281	0.1482	-0.0804	0.2305	-0.3241	0.2811	19.6261	43.3994	63.9475
23	8.8904	-5.8977	-2.4455	12.2862	-8.8461	13.7598	-0.4171	0.2546	0.6278	-0.4675	-0.0865	-1.2065	-0.1162	1.0649	0.5036	0.1598	-0.1434	-0.2097	0.3342	-0.3549	0.5825	57.0323	20.3126	55.4088
24	6.9909	-1.5215	-3.0036	2.3529	-2.4179	5.9572	-0.166	-0.1732	-1.6204	0.2863	-0.3695	-0.1421	0.8621	-0.0646	0.5355	0.2935	0.0463	-0.3183	0.4169	0.0364	0.2548	60.3563	-22.4992	63.9811
25	78.7175	-20.9612	25.2051	155.8946	-14.697	37.7651	5.0919	-0.5224	-3.8439	0.3098	-2.0379	6.7354	0.4746	4.0491	-3.0541	0.3306	-0.0855	0.1227	0.202	-0.1529	0.4678	5.6962	-36.1517	23.2751
26	28.6645	25.4984	23.172	62.3266	-27.6357	77.4511	2.1246	-2.7014	2.0955	0.2562	-0.0451	-0.3772	4.5849	-3.4786	-2.0795	0.2201	0.1602	-0.0081	0.1553	-0.2219	0.2868	-20.287	-25.6211	44.7036
27	147.7853	-40.7695	-73.2226	38.6946	16.0394	114.2259	-0.2609	-3.2894	-0.5409	-0.2988	1.0395	0.0134	1.5102	-4.8912	-0.7787	0.216	-0.0358	-0.0422	0.3053	0.0425	0.2407	-25.1039	7.0757	54.864
28	8.5924	-20.114	-5.7118	118.6106	16.6287	62.6333	-1.7712	-0.5352	-0.8078	2.9117	2.5077	0.3019	-0.857	-0.7813	-0.7364	0.1341	0.1758	0.081	0.0674	0.1171	0.1296	-0.4985	31.6183	52.1148
29	134.5019	77.3321	46.383	136.5481	9.5003	51.6405	2.7385	-1.7269	0.5281	3.5984	-2.7755	-1.1398	-3.6632	-1.8902	0.0369	0.2423	-0.0019	0.154	0.1877	-0.0615	0.2855	33.0863	25.1608	45.2385
30	283.9218	15.9043	62.7635	1.4401	1.261	23.1319	0.9392	-0.6312	4.8895	0.7401	-1.1326	1.5649	-0.7079	0.6203	0.1934	0.2803	0.0546	0.0018	0.101	-0.2144	0.1112	47.6932	-5.8447	48.0948
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0171	0.0309	-0.0056	0.013	0.0152	0.0181	1.0557	-33.599	18.4731
32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0125	0.0003	-0.0024	-0.0056	0.0204	0.0041	-22.1731	-22.012	37.5333
33	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0023	-0.0077	0.0094	-0.0012	-0.0005	0.002	-24.2423	9.9061	47.1923
34	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0076	0.0078	-0.0033	0.0105	-0.0062	0.0094	-1.7447	29.1904	45.4103
35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0003	0.0002	0.0007	0.0002	0	0.0002	29.5851	21.987	38.2423
36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	-0.0088	0.0012	-0.0191	0.0161	0.0086	0.0214	41.7393	-7.6903	44.0323
37	594.8557	-132.2267	92.0609	165.7645	10.22	70.7835	-1.975	1.4689	3.071	-1.5265	3.4383	-1.0158	4.4239	4.386	-1.4633	-0.0028	-0.1451	0.0567	0.1249	-0.1272	0.0376	-17.0379	-20.5686	34.5414
38	131.6617	-73.8323	-28.0405	397.5977	-105.3877	47.152	4.5667	2.8535	3.6357	3.1241	-6.1512	1.48	5.5396	-1.013	1.5845	0.0636	0.3936	-0.2502	0.256	-0.1194	-0.0173	-20.4122	3.2958	44.642
39	176.097	114.5842	-110.9036	157.3889	-15.3452	108.8209	-3.0842	-5.8303	-0.1858	-0.7516	-6.0026	-10.3086	3.7369	1.6676	9.0868	0.0677	0.0164	-0.0797	-0.033	0.0523	0.0449	-2.3328	22.7795	44.6399
40	195.5872	-52.813	27.0913	127.2709	68.6443	54.8086	-7.4401	1.6734	3.027	3.9525	2.4646	-0.9836	4.7222	-4.1757	4.9756	0.0616	-0.1023	0.2235	0.0469	0.2135	0.1041	23.7542	18.9483	41.66
41	68.1408	-12.5312	-19.5072	581.0687	214.5826	240.0562	2.5889	3.6415	0.7105	5.9004	-6.0321	-6.0325	0.5797	-2.4697	3.4432	0.1192	0.2079	0.2327	0.2172	-0.1404	-0.0053	36.8405	-3.8759	45.2434
42	25.1336	-15.2293	31.5899	18.9818	-29.7887	51.3273	0.3341	1.2647	1.8298	-0.0401	-0.8308	1.9892	-1.2985	3.0148	0.4968	0.0208	-0.1009	-0.1433	-0.0602	-0.0404	-0.0037	-24.205	-36.57	-7.5834
43	298.0574	8.0751	95.1061	55.9636	-4.7278	102.3434	-4.985	4.5784	2.7196	1.0749	0.9002	-0.933	-3.8975	2.6591	4.0849	0.3546	0.1566	0.3099	-0.0343	-0.1431	0.3371	-43.1916	-13.3321	8.5606
44	71.2359	6.1065	20.8497	31.6489	49.2345	78.4304	0.0983	-0.8377	-0.7907	-2.6331	0.5306	2.0722	4.2752	-0.9564	-0.6289	0.0208	-0.0215	0.2157	0.3977	0.1657	0.2232	-36.6628	17.3364	14.4106
45	17.518	10.6288	39.9098	111.2439	-110.5892	264.3293	0.1542	-0.0226	2.7801	-0.0992	3.1146	0.9128	3.097	-1.4093	-3.2688	-0.0222	-0.0019	0.0279	0.2715	-0.1613	0.3357	-6.2358	32.5384	9.4617
46	43.3752	6.7871	-54.7718	29.3309	-1.2389	120.8896	1.4528	2.7678	-0.6994	-0.6988	-0.472	0.1477	1.7029	-7.4423	-0.9808	0.5418	-0.0698	-0.0687	0.5122	0.2126	0.3177	22.2621	13.6724	5.1592
47	38.5773	-26.1495	22.9645	110.8777	93.832	152.1447	1.5617	-2.3257	1.751	1.4464	-0.5709	-2.6176	0.7974	0.3236	-0.9909	0.4351	-0.0062	0.012	0.4382	0.0894	0.2466	24.7346	-19.2476	14.2869

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	G	1 - 46	1 - 46
2	X-RAY DIFFRACTION	2	B	H	1 - 46	1 - 46
3	X-RAY DIFFRACTION	3	C	I	1 - 46	1 - 46
4	X-RAY DIFFRACTION	4	D	J	1 - 46	1 - 46
5	X-RAY DIFFRACTION	5	E	K	1 - 46	1 - 46
6	X-RAY DIFFRACTION	6	F	L	1 - 46	1 - 46
7	X-RAY DIFFRACTION	7	A	G	47 - 155	47 - 155
8	X-RAY DIFFRACTION	8	B	H	47 - 155	47 - 155
9	X-RAY DIFFRACTION	9	C	I	47 - 155	47 - 155
10	X-RAY DIFFRACTION	10	D	J	47 - 155	47 - 155
11	X-RAY DIFFRACTION	11	E	K	47 - 155	47 - 155
12	X-RAY DIFFRACTION	12	F	L	47 - 155	47 - 155
13	X-RAY DIFFRACTION	13	A	G	156 - 400	156 - 400
14	X-RAY DIFFRACTION	14	B	H	156 - 400	156 - 400
15	X-RAY DIFFRACTION	15	C	I	156 - 400	156 - 400
16	X-RAY DIFFRACTION	16	D	J	156 - 400	156 - 400
17	X-RAY DIFFRACTION	17	E	K	156 - 400	156 - 400
18	X-RAY DIFFRACTION	18	F	L	156 - 400	156 - 400
19	X-RAY DIFFRACTION	19	A	G	401 - 417	401 - 417
20	X-RAY DIFFRACTION	20	B	H	401 - 417	401 - 417
21	X-RAY DIFFRACTION	21	C	I	401 - 417	401 - 417
22	X-RAY DIFFRACTION	22	D	J	401 - 417	401 - 417
23	X-RAY DIFFRACTION	23	E	K	401 - 417	401 - 417
24	X-RAY DIFFRACTION	24	F	L	401 - 417	401 - 417
25	X-RAY DIFFRACTION	25	A	S	1600	1
26	X-RAY DIFFRACTION	26	B	T	2600	1
27	X-RAY DIFFRACTION	27	C	V	3600	1
28	X-RAY DIFFRACTION	28	D	X	4600	1
29	X-RAY DIFFRACTION	29	E	Z	5600	1
30	X-RAY DIFFRACTION	30	E	BA	6600	1
31	X-RAY DIFFRACTION	31	A	M	1601	1
32	X-RAY DIFFRACTION	32	B	N	2601	1
33	X-RAY DIFFRACTION	33	C	O	3601	1
34	X-RAY DIFFRACTION	34	D	P	4601	1
35	X-RAY DIFFRACTION	35	E	Q	5601	1
36	X-RAY DIFFRACTION	36	F	R	6601	1
37	X-RAY DIFFRACTION	37	B	U	2701	1
38	X-RAY DIFFRACTION	38	C	W	3701	1
39	X-RAY DIFFRACTION	39	D	Y	4701	1
40	X-RAY DIFFRACTION	40	E	AA	5701	1
41	X-RAY DIFFRACTION	41	F	CA	6701	1
42	X-RAY DIFFRACTION	42	G	A	1 - 2	6 - 7
43	X-RAY DIFFRACTION	43	M	B	1 - 2	6 - 7
44	X-RAY DIFFRACTION	44	H	C	1 - 2	6 - 7
45	X-RAY DIFFRACTION	45	J	D	1 - 2	6 - 7
46	X-RAY DIFFRACTION	46	K	E	1 - 2	6 - 7
47	X-RAY DIFFRACTION	47	L	F	1 - 2	6 - 7

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