PDB-9kyr: GH57 family amylopullulanase from Aquifex aeolicus D352N mutant c...

ID or keywords:

Entry

Database: PDB / ID: 9kyr

Title

GH57 family amylopullulanase from Aquifex aeolicus D352N mutant complex with gama-cyclodextrin

Components

Glycoside hydrolase family 57 N-terminal domain-containing protein

Keywords

HYDROLASE / GH57 family / amylopullulanase / Aquifex aeolicus / cyclodextrin

Function / homology

Function and homology information

catalytic activity / carbohydrate metabolic process
Similarity search - Function

Biological species

Aquifex aeolicus VF5 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.89 Å

Authors

Zhu, Z.M. / Wang, W.W. / Yu, F. / Li, M.J. / Xu, Q. / Zhou, H. / Huang, L.Q. / Wang, Q.S.

Funding support

China, 1items

Citation

Journal: J.Struct.Biol. / Year: 2025
Title: Mechanistic insights into cyclodextrins as substrates and inhibitors of GH57 family amylopullulanase from Aquifex aeolicus.
Authors: Zhu, Z. / Li, M. / Xu, Q. / Huang, L. / Zhou, H. / Wang, W. / Wang, Q. / Yu, F.

History

Deposition	Dec 9, 2024	Deposition site: PDBJ / Processing site: PDBC
Revision 1.0	Jun 4, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9kyr.cif.gz	816.5 KB	Display	PDBx/mmCIF format
PDB format	pdb9kyr.ent.gz	684.1 KB	Display	PDB format
PDBx/mmJSON format	9kyr.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9kyr_validation.pdf.gz	2.4 MB	Display	wwPDB validaton report
Full document	9kyr_full_validation.pdf.gz	2.4 MB	Display
Data in XML	9kyr_validation.xml.gz	89.5 KB	Display
Data in CIF	9kyr_validation.cif.gz	116 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ky/9kyr ftp://data.pdbj.org/pub/pdb/validation_reports/ky/9kyr	HTTPS FTP

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Related structure data

Related structure data	9jltC 9jluC 9jlvC 9kypC 9kyqC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#203 - Nov 2016 Aminopeptidase 1 and Autophagy similarity (2)

Deposited unit

A: Glycoside hydrolase family 57 N-terminal domain-containing protein

B: Glycoside hydrolase family 57 N-terminal domain-containing protein

C: Glycoside hydrolase family 57 N-terminal domain-containing protein

D: Glycoside hydrolase family 57 N-terminal domain-containing protein

hetero molecules

236 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Glycoside hydrolase family 57 N-terminal domain-containing protein

hetero molecules

defined by author
Evidence: native gel electrophoresis
59.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Glycoside hydrolase family 57 N-terminal domain-containing protein

hetero molecules

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

3

C: Glycoside hydrolase family 57 N-terminal domain-containing protein

hetero molecules

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

4

D: Glycoside hydrolase family 57 N-terminal domain-containing protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	40.830, 61.530, 195.400
Angle α, β, γ (deg.)	83.94, 88.85, 89.09
Int Tables number	1
Space group name H-M	P1

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Protein / Sugars , 2 types, 8 molecules ABCD

#1: Protein

Glycoside hydrolase family 57 N-terminal domain-containing protein

Mass: 57252.250 Da / Num. of mol.: 4 / Mutation: D352N
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Aquifex aeolicus VF5 (bacteria) / Gene: aq_720 / Production host:

Escherichia coli (E. coli) / References: UniProt: O66934

#2: Polysaccharide

Cyclooctakis-(1-4)-(alpha-D-glucopyranose)

Type: oligosaccharide, Oligosaccharide / Class: Drug delivery / Mass: 1315.142 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Details: cyclic oligosaccharide / References: gamma-cyclodextrin

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Non-polymers , 4 types, 662 molecules

#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 645 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.13 Å³/Da / Density % sol: 42.28 %
Crystal grow	Temperature: 338 K / Method: vapor diffusion, sitting drop / Details: 0.1M Sodium citrate, pH 4.2, 20% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL10U2 / Wavelength: 0.97918 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Nov 10, 2024
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97918 Å / Relative weight: 1
Reflection	Resolution: 1.89→64.76 Å / Num. obs: 143351 / % possible obs: 94.7 % / Redundancy: 3.4 % / CC_1/2: 0.989 / R_merge(I) obs: 0.182 / R_pim(I) all: 0.116 / R_rim(I) all: 0.217 / Χ²: 0.92 / Net I/σ(I): 5.4 / Num. measured all: 492924
Reflection shell	Resolution: 1.89→1.94 Å / % possible obs: 92.8 % / Redundancy: 3.4 % / R_merge(I) obs: 2.21 / Num. measured all: 35725 / Num. unique obs: 10495 / CC_1/2: 0.32 / R_pim(I) all: 1.396 / R_rim(I) all: 2.622 / Χ²: 0.96 / Net I/σ(I) obs: 0.8

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Processing

Software

Name	Version	Classification
PHENIX	(1.13_2998: ???)	refinement
Aimless		data scaling
XDS		data reduction
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.89→24.329 Å / SU ML: 0.27 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 28.07 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2346	7281	5.09 %
R_work	0.1926	-	-
obs	0.1948	143024	94.48 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.89→24.329 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16088	0	444	645	17177

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	17040
X-RAY DIFFRACTION	f_angle_d	0.955	23086
X-RAY DIFFRACTION	f_dihedral_angle_d	5.698	14169
X-RAY DIFFRACTION	f_chiral_restr	0.053	2500
X-RAY DIFFRACTION	f_plane_restr	0.005	2846

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 (%)
1.89-1.9115	0.4012	225	0.3741	4428	X-RAY DIFFRACTION	91
1.9115-1.934	0.4238	212	0.3569	4400	X-RAY DIFFRACTION	91
1.934-1.9575	0.3297	228	0.3156	4516	X-RAY DIFFRACTION	94
1.9575-1.9823	0.3316	232	0.2929	4624	X-RAY DIFFRACTION	96
1.9823-2.0084	0.309	237	0.2815	4531	X-RAY DIFFRACTION	95
2.0084-2.0359	0.3279	242	0.278	4579	X-RAY DIFFRACTION	94
2.0359-2.0649	0.3486	225	0.2897	4438	X-RAY DIFFRACTION	94
2.0649-2.0957	0.3319	257	0.2632	4486	X-RAY DIFFRACTION	95
2.0957-2.1285	0.2604	230	0.2358	4653	X-RAY DIFFRACTION	96
2.1285-2.1633	0.2767	225	0.2359	4584	X-RAY DIFFRACTION	95
2.1633-2.2006	0.2697	251	0.2408	4586	X-RAY DIFFRACTION	97
2.2006-2.2406	0.2901	220	0.2521	4497	X-RAY DIFFRACTION	94
2.2406-2.2837	0.3249	228	0.2404	4468	X-RAY DIFFRACTION	92
2.2837-2.3303	0.2513	213	0.221	4583	X-RAY DIFFRACTION	97
2.3303-2.3809	0.2871	263	0.2165	4613	X-RAY DIFFRACTION	96
2.3809-2.4362	0.2937	229	0.2233	4551	X-RAY DIFFRACTION	96
2.4362-2.4971	0.2706	254	0.2067	4615	X-RAY DIFFRACTION	97
2.4971-2.5645	0.2563	239	0.2044	4630	X-RAY DIFFRACTION	95
2.5645-2.6399	0.2773	256	0.1982	4538	X-RAY DIFFRACTION	96
2.6399-2.725	0.2433	288	0.1937	4528	X-RAY DIFFRACTION	95
2.725-2.8223	0.2424	231	0.2011	4608	X-RAY DIFFRACTION	97
2.8223-2.9351	0.2536	254	0.1958	4583	X-RAY DIFFRACTION	95
2.9351-3.0684	0.2604	288	0.1935	4491	X-RAY DIFFRACTION	96
3.0684-3.2298	0.2509	234	0.1861	4506	X-RAY DIFFRACTION	94
3.2298-3.4317	0.2304	226	0.1754	4446	X-RAY DIFFRACTION	92
3.4317-3.6958	0.1917	260	0.1638	4324	X-RAY DIFFRACTION	91
3.6958-4.0662	0.1871	272	0.1438	4378	X-RAY DIFFRACTION	92
4.0662-4.651	0.1639	289	0.1344	4417	X-RAY DIFFRACTION	94
4.651-5.8463	0.1706	238	0.1444	4589	X-RAY DIFFRACTION	96
5.8463-24.329	0.1921	235	0.1595	4553	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	0.2879	-0.0185	-0.0313	1.1847	0.2919	1.9064	-0.0026	0.0211	-0.0274	-0.0806	-0.0339	0.1473	0.1681	-0.148	0.0433	0.1353	-0.0503	0.0075	0.1681	-0.0003	0.2231	-24.1182	-33.1032	26.7128
2	0.9787	0.0012	0.1594	1.9458	0.9511	2.4646	0.0611	0.1692	-0.0461	-0.5724	0.0817	-0.2992	-0.0083	0.3973	-0.1001	0.3333	-0.028	0.0576	0.3199	-0.0034	0.2961	-11.265	-44.507	10.382
3	0.4753	0.0656	-0.1089	1.9181	0.6475	0.9939	-0.0355	0.0065	-0.1086	0.1195	0.0151	0.06	0.3005	-0.0724	0.0124	0.204	-0.0414	-0.0051	0.1835	0.0135	0.2242	-22.4322	-43.5145	25.1358
4	0.6572	0.2701	-0.885	1.4566	-0.502	1.3476	0.0107	0.0712	0.1541	-0.1888	-0.018	0.1415	-0.088	-0.0002	-0.0373	0.1923	-0.0066	-0.0215	0.2244	0.0063	0.2431	-26.2745	-9.9047	24.8383
5	1.6191	0.839	0.0885	1.1417	0.1674	1.2094	-0.1013	-0.1645	0.0235	0.1554	-0.0094	0.0219	-0.1684	-0.2529	0.1084	0.1354	-0.0072	0.015	0.2543	0.004	0.2314	-26.3861	-13.7128	35.7028
6	0.8259	-0.478	0.3738	2.1235	-0.1907	1.1589	-0.0325	0.1204	0.0524	0.2306	-0.0231	-0.1752	-0.2916	0.125	0.023	0.142	-0.0495	0.0103	0.2308	0.0162	0.2224	-11.9123	-16.6046	40.5962
7	0.7488	0.5736	0.0969	2.5302	1.6217	3.1321	0.112	-0.0644	-0.0442	0.3771	0.0204	-0.1603	0.1688	-0.0418	-0.1226	0.1705	-0.0197	-0.0156	0.2005	0.0234	0.1991	-11.9163	-29.8613	44.4339
8	0.9981	0.0335	-0.1152	1.371	0.1449	2.2422	0.0233	0.0418	0.029	-0.2529	-0.0424	-0.1491	-0.2144	0.0803	0.03	0.2301	-0.0211	0.0008	0.2	0.0208	0.2537	-17.7845	-9.4958	22.0654
9	1.4135	0.0696	-0.0244	3.3575	0.2808	2.687	-0.0103	-0.0632	-0.1464	-0.3289	-0.029	0.0551	-0.0888	-0.0356	0.0772	0.202	-0.0159	-0.03	0.2126	0.0241	0.1857	-23.7811	-19.6958	12.2803
10	0.5406	-0.1129	0.2515	1.7951	0.1943	0.5143	0.0842	0.0804	0.04	0.0263	-0.0554	0.071	-0.1531	-0.0957	-0.0139	0.2478	0.056	0.004	0.2519	-0.0006	0.1726	-28.1418	-29.343	-21.0009
11	0.4309	-0.4221	0.3051	1.7036	1.2567	2.9012	-0.0646	0.0425	0.0562	0.1634	0.1577	-0.4298	0.3095	0.6154	-0.1121	0.2974	-0.0029	-0.0087	0.3666	-0.0125	0.3016	-10.7156	-20.4573	-10.592
12	0.5454	-0.0174	0.3782	1.3291	0.7217	1.0922	-0.0042	0.0585	0.1301	-0.2351	-0.0899	0.1167	-0.3439	-0.0681	0.0802	0.3742	0.0762	0.0146	0.296	0.0096	0.2382	-26.304	-20.1874	-21.442
13	1.0721	-0.5446	0.563	2.0678	-0.2103	1.7112	0.1397	0.0839	-0.1837	-0.044	-0.1669	0.1959	0.3393	-0.0154	0.0463	0.2843	0.0116	0.0135	0.2464	-0.0371	0.2341	-31.1098	-53.7607	-20.3479
14	1.6234	-0.3459	-0.0023	1.6315	0.6304	1.6704	0.0769	0.1632	-0.0086	-0.121	-0.1475	0.2969	-0.0503	-0.3033	0.0879	0.2968	0.0416	-0.0758	0.3381	-0.0318	0.2458	-33.0979	-49.8042	-31.111
15	1.377	0.6634	0.0349	2.0634	0.3697	1.2177	-0.0739	0.2041	-0.0619	-0.4758	0.0215	-0.0149	0.0028	0.0908	0.0086	0.3481	0.1065	-0.0301	0.346	-0.0153	0.1835	-19.654	-47.3653	-38.4683
16	1.2611	-0.1587	0.5122	1.7119	0.5978	1.8048	0.1092	0.2574	0.0075	-0.3977	-0.0451	-0.0153	-0.146	0.203	-0.0857	0.3926	0.1259	0.0184	0.3987	0.0154	0.2385	-16.0394	-35.9225	-41.1944
17	1.1952	-0.2936	0.2482	2.3098	0.6418	1.7311	0.1143	0.4809	0.1422	-0.5038	-0.0704	0.1509	-0.0326	0.0482	-0.0531	0.4201	0.1466	0.0007	0.423	0.0333	0.2237	-24.0733	-32.4333	-43.6477
18	1.1728	0.1375	0.056	2.2693	-0.6129	1.6424	0.0059	-0.0687	-0.122	0.1451	-0.119	-0.1038	-0.0989	0.2858	0.1361	0.2743	0.0421	-0.023	0.2471	-0.0323	0.2368	-22.2248	-54.362	-19.2125
19	1.8576	0.5906	0.3268	3.4885	0.0045	1.8392	0.0482	-0.0571	0.0462	0.448	-0.0344	-0.0491	-0.0163	-0.0605	0.0268	0.3226	0.0354	-0.0123	0.2531	-0.0028	0.1788	-25.9776	-44.0714	-8.5975
20	0.857	-0.4733	-0.12	3.3333	0.8877	1.0224	-0.1164	-0.0232	-0.1344	-0.2106	0.0302	0.3199	-0.0252	-0.2652	0.0746	0.2347	0.0006	-0.0245	0.263	0.0064	0.2159	-9.5169	-15.8909	-68.3205
21	0.5459	-0.4265	-0.1008	1.3897	0.8159	1.9338	0.1316	0.2098	-0.0212	-0.8452	-0.0479	0.1595	-0.1151	-0.1223	0.0323	0.6307	0.0115	-0.0407	0.335	0.0121	0.2778	-4.6034	-22.5323	-89.7856
22	0.6096	-0.2365	-0.2332	1.3336	1.3113	1.374	-0.1795	0.011	-0.2879	-0.594	0.2317	-0.4685	0.1476	0.5525	-0.1348	0.4785	0.0279	0.1065	0.4402	-0.0377	0.3507	8.9576	-28.4179	-83.145
23	1.4365	0.0777	-0.1582	2.9475	-0.0399	2.1468	0.039	-0.0235	-0.185	-0.2696	-0.0213	0.2859	0.5655	-0.2152	-0.0111	0.3728	-0.0229	-0.0631	0.2551	0.0137	0.2916	-6.9634	-30.8557	-76.2457
24	1.5872	-0.8907	-0.8174	2.0887	1.0617	2.1259	0.2325	0.0531	0.3308	-0.5635	-0.1041	0.0112	-0.5931	-0.0654	-0.1439	0.5425	0.0874	-0.0464	0.3255	-0.0058	0.2743	-7.6104	5.6725	-68.469
25	1.5946	-0.5659	-0.1359	2.2268	0.8952	2.3423	-0.021	-0.1882	-0.3314	-0.1817	-0.0986	0.7264	-0.3588	-0.4355	0.0623	0.2973	0.0975	-0.0757	0.3574	-0.0351	0.3913	-15.9371	-0.0994	-62.0838
26	0.4271	-0.5106	-0.5445	1.276	0.0256	1.2144	-0.0772	-0.0482	0.1258	0.2654	0.1598	-0.3498	-0.0594	0.1664	-0.1041	0.2659	0.0457	-0.0987	0.3818	-0.0704	0.3253	1.1431	-2.7689	-53.6263
27	0.8507	0.3238	-0.9087	1.4643	0.8021	1.8766	-0.1362	-0.3356	-0.0727	0.5146	0.3469	-0.4588	0.2526	0.5068	-0.1616	0.4267	0.1343	-0.1249	0.4635	-0.0516	0.326	4.4693	-14.4216	-53.0434
28	0.7997	0.4038	0.086	2.2115	0.4432	1.7378	-0.188	-0.2903	-0.1744	0.7637	0.2163	0.0926	0.2983	-0.0059	-0.0576	0.4814	0.1032	-0.0343	0.421	0.0183	0.2711	-3.3259	-18.0673	-50.3095
29	1.838	-0.5361	-0.8703	2.2959	-0.9798	2.4235	0.2821	0.0329	0.2233	-0.8345	-0.0113	-0.3339	-0.6808	0.4335	-0.0626	0.7255	0.0415	0.0397	0.2419	-0.0046	0.3209	-2.431	7.1134	-70.7216
30	1.3717	-0.3797	-0.3817	3.3049	-0.0897	2.1443	0.4028	0.1347	0.0478	-1.0999	-0.3082	0.1117	-0.608	-0.222	-0.0211	0.8658	0.1479	-0.0692	0.3503	-0.0099	0.2604	-8.2657	-0.9909	-83.0173
31	0.6698	0.1247	0.0413	1.9688	-0.3791	0.7086	-0.0267	-0.0625	0.047	0.2664	0.0553	0.0839	-0.0466	-0.1922	-0.0316	0.1977	0.0093	0.025	0.2359	0.0002	0.2137	-4.7833	-46.955	73.7067
32	0.2095	-0.4023	-0.1864	1.3635	0.5025	2.5069	-0.0441	-0.4171	0.0855	0.8565	0.1183	-0.4388	-0.0296	0.4838	-0.0174	0.6585	0.041	-0.1249	0.411	-0.0445	0.3515	8.2315	-37.9111	91.9932
33	0.2299	-0.0837	-0.04	1.4867	-0.0604	1.1956	-0.021	-0.0508	0.0634	0.2846	0.0539	0.011	-0.3794	-0.1793	-0.049	0.3056	0.028	0.0283	0.2516	0.0034	0.2631	-3.5075	-36.8324	77.594
34	1.3208	-1.0014	0.4557	2.6424	-0.2541	1.8549	0.0138	-0.0111	-0.2452	0.0944	0.082	0.3097	0.368	-0.1563	-0.0439	0.2394	-0.05	0.0365	0.2298	0.0233	0.2265	-6.7728	-70.1554	72.2158
35	1.1441	-1.315	-0.263	1.7067	-0.0947	1.4775	0.0638	0.1572	0.0225	0.0301	-0.0825	0.2295	0.1987	-0.1187	0.0044	0.1865	-0.0573	0.0117	0.2785	0.0096	0.2601	-7.0399	-64.5787	62.13
36	0.9067	0.7093	0.1711	2.0434	-0.0934	0.8578	-0.0506	-0.1534	-0.0951	-0.2711	-0.0221	-0.3536	0.018	0.007	0.0142	0.1713	-0.0205	0.0329	0.277	-0.0107	0.2868	7.3688	-60.6416	57.6989
37	0.8856	-0.605	0.8187	1.4168	0.0888	2.4009	0.0066	0.02	0.1199	-0.2264	0.0162	-0.3026	0.0645	0.2962	-0.0299	0.148	-0.0475	0.0615	0.2174	0.0043	0.3019	10.7812	-48.8753	57.4625
38	0.4066	-0.4472	0.0433	2.0489	-0.3946	1.7909	-0.0515	0.1125	0.0419	-0.3872	0.0901	-0.0167	-0.11	-0.0305	-0.0656	0.0845	-0.0161	0.0462	0.2287	0.0161	0.2172	2.8791	-50.0845	54.2037
39	2.1494	-0.1751	0.0156	2.2662	-0.2441	2.6571	-0.0199	-0.3389	-0.1117	0.6696	-0.0597	-0.3112	0.0687	0.3776	0.0606	0.3364	0.0065	-0.0485	0.2255	0	0.23	2.0047	-70.5311	80.2166
40	1.4353	-0.0232	-0.4619	3.4626	0.5011	2.6893	0.0181	-0.0912	0.1937	0.6157	0.0843	-0.0332	0.1551	-0.0951	-0.06	0.3457	0.0249	0.0042	0.1808	0.0241	0.1723	-4.0947	-62.4444	86.1883

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 81 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 82 through 123 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 124 through 200 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 201 through 245 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 246 through 278 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 279 through 322 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 323 through 396 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 397 through 435 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 436 through 477 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 2 through 88 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 89 through 123 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 124 through 200 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 201 through 245 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 246 through 278 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 279 through 322 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 323 through 360 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 361 through 396 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 397 through 435 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 436 through 477 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 2 through 68 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 69 through 101 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 102 through 123 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 124 through 185 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 186 through 226 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 227 through 278 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 279 through 322 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 323 through 360 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 361 through 396 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 397 through 434 )
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 435 through 477 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 1 through 81 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 82 through 123 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 124 through 200 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 201 through 245 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 246 through 278 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 279 through 322 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 323 through 360 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 361 through 405 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 406 through 435 )
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 436 through 477 )

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