PDB-5aa3: Crystal structure of MltF from Pseudomonas aeruginosa in the pres...

ID or keywords:

Entry

Database: PDB / ID: 5aa3

Title

Crystal structure of MltF from Pseudomonas aeruginosa in the presence of tetrasaccharide and tetrapeptide

Components

MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

Keywords

SUGAR BINDING PROTEIN / LYTIC TRANSGLYCOSILASE / CELL WALL RECYCLING / PSEUDOMONAS AERUGINOSA

Function / homology

Function and homology information

: / lytic transglycosylase activity / peptidoglycan catabolic process / cell outer membrane / cell wall organization / cell wall macromolecule catabolic process
Similarity search - Function

Biological species

PSEUDOMONAS AERUGINOSA (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.2 Å

Authors

Dominguez-Gil, T. / Acebron, I. / Hermoso, J.A.

Citation

Journal: Structure / Year: 2016
Title: Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa.
Authors: Dominguez-Gil, T. / Lee, M. / Acebron-Avalos, I. / Mahasenan, K.V. / Hesek, D. / Dik, D.A. / Byun, B. / Lastochkin, E. / Fisher, J.F. / Mobashery, S. / Hermoso, J.A.

History

Deposition	Jul 23, 2015	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 12, 2016	Provider: repository / Type: Initial release
Revision 1.1	Mar 22, 2017	Group: Database references
Revision 1.2	Jan 10, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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	5aa3.cif.gz	1.9 MB	Display	PDBx/mmCIF format
PDB format	pdb5aa3.ent.gz	1.6 MB	Display	PDB format
PDBx/mmJSON format	5aa3.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5aa3_validation.pdf.gz	598.6 KB	Display	wwPDB validaton report
Full document	5aa3_full_validation.pdf.gz	739.3 KB	Display
Data in XML	5aa3_validation.xml.gz	179.3 KB	Display
Data in CIF	5aa3_validation.cif.gz	240.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/aa/5aa3 ftp://data.pdbj.org/pub/pdb/validation_reports/aa/5aa3	HTTPS FTP

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Related structure data

Related structure data	5a5xSC 5aa1C 5aa2C 5aa4C C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5aa2-1 5aa2-4 5aa1-4 5a5x-1 5aa1-2 5aa1-3 5a5x-2 5aa1-1 5aa4-4 5aa2-2 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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

5a5xSC

5aa1C

5aa2C

5aa4C

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#235 - Jul 2019 AMPA Receptor similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1)

Deposited unit

A: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

B: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

C: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

D: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

E: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

F: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

G: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

H: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

I: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

J: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

K: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

L: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

hetero molecules

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

1

A: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

hetero molecules

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

2

K: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

3

L: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

4

B: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

5

C: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

6

D: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

7

E: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

8

F: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

9

G: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

10

H: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

11

I: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

12

J: MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F

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

Unit cell

Length a, b, c (Å)	150.605, 136.376, 195.394
Angle α, β, γ (deg.)	90.00, 111.38, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F Mass: 56240.523 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA (bacteria) / Strain: BWHPSA013 / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: Q9HXN1
#2: Chemical	ChemComp-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₅H₉NO₄
Sequence details	FIRST NINE AMINOACIDS FROM ERW72512 SEQUENCE ARE FROM PEPTIDE SIGNAL AND WERE NOT INCLUDED IN OUR CONSTRUCT

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.77 Å³/Da / Density % sol: 78.9 % / Description: NONE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 1
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Details: ELLIPTICALLY BENT MIRROR
Radiation	Monochromator: SI(111) CHANNEL-CUT, CRYOCOOLED / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 3.2→48.48 Å / Num. obs: 120807 / % possible obs: 99.6 % / Observed criterion σ(I): 0 / Redundancy: 6.5 % / B_iso Wilson estimate: 74.11 Å² / R_merge(I) obs: 0.2 / Net I/σ(I): 4.7
Reflection shell	Resolution: 3.2→3.25 Å / Redundancy: 6.8 % / R_merge(I) obs: 1.25 / Mean I/σ(I) obs: 1.3 / % possible all: 99.8

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 5A5X

5a5x

Resolution: 3.2→14.994 Å / SU ML: 0.38 / σ(F): 1.96 / Phase error: 45.07 / Stereochemistry target values: ML
Details: DISORDERED REGIONS WERE NOT INCLUDED IN THE MODEL. CHAIN A 1-42, 460-490 CHAIN K 1-42, 460-490 CHAIN L 1-42, 462-490 CHAIN B 1-41, 459-490,CHAIN C 1-41, 460-490 CHAIN D 1-42, 458-490 CHAIN E ...

	R_factor	Num. reflection	% reflection
R_free	0.3052	5990	5.1 %
R_work	0.2403	-	-
obs	0.2436	118491	98.53 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.2→14.994 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	40075	0	10	0	40085

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.013	41091
X-RAY DIFFRACTION	f_angle_d	1.682	55570
X-RAY DIFFRACTION	f_dihedral_angle_d	15.451	15505
X-RAY DIFFRACTION	f_chiral_restr	0.072	5846
X-RAY DIFFRACTION	f_plane_restr	0.009	7338

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 (%)
3.2001-3.2361	0.3784	178	0.3344	3767	X-RAY DIFFRACTION	100
3.2361-3.2737	0.4112	176	0.3279	3846	X-RAY DIFFRACTION	100
3.2737-3.3132	0.4109	224	0.3241	3744	X-RAY DIFFRACTION	100
3.3132-3.3547	0.3978	226	0.3274	3730	X-RAY DIFFRACTION	100
3.3547-3.3984	0.4156	199	0.3138	3760	X-RAY DIFFRACTION	100
3.3984-3.4444	0.3653	205	0.305	3790	X-RAY DIFFRACTION	100
3.4444-3.493	0.3282	226	0.296	3763	X-RAY DIFFRACTION	99
3.493-3.5444	0.3701	178	0.283	3775	X-RAY DIFFRACTION	100
3.5444-3.5991	0.2945	208	0.2686	3767	X-RAY DIFFRACTION	99
3.5991-3.6572	0.3249	198	0.2698	3728	X-RAY DIFFRACTION	99
3.6572-3.7194	0.334	187	0.2749	3778	X-RAY DIFFRACTION	99
3.7194-3.7859	0.3325	209	0.2527	3774	X-RAY DIFFRACTION	99
3.7859-3.8575	0.3042	189	0.2415	3777	X-RAY DIFFRACTION	99
3.8575-3.9349	0.2869	188	0.2338	3750	X-RAY DIFFRACTION	99
3.9349-4.0188	0.2919	193	0.2243	3764	X-RAY DIFFRACTION	99
4.0188-4.1104	0.2535	204	0.2193	3774	X-RAY DIFFRACTION	99
4.1104-4.211	0.2551	162	0.2231	3776	X-RAY DIFFRACTION	99
4.211-4.3222	0.2611	185	0.2216	3804	X-RAY DIFFRACTION	99
4.3222-4.4462	0.2549	209	0.214	3739	X-RAY DIFFRACTION	99
4.4462-4.5857	0.3126	218	0.2101	3735	X-RAY DIFFRACTION	99
4.5857-4.7446	0.3132	227	0.2055	3715	X-RAY DIFFRACTION	98
4.7446-4.9281	0.2925	220	0.2153	3711	X-RAY DIFFRACTION	98
4.9281-5.1438	0.2499	189	0.2088	3769	X-RAY DIFFRACTION	99
5.1438-5.4029	0.3347	209	0.2077	3771	X-RAY DIFFRACTION	99
5.4029-5.7236	0.292	208	0.2169	3734	X-RAY DIFFRACTION	99
5.7236-6.1373	0.3285	202	0.2134	3782	X-RAY DIFFRACTION	98
6.1373-6.7042	0.3223	197	0.2157	3761	X-RAY DIFFRACTION	98
6.7042-7.5634	0.3166	181	0.2147	3787	X-RAY DIFFRACTION	98
7.5634-9.1533	0.3133	210	0.2191	3748	X-RAY DIFFRACTION	98
9.1533-14.9938	0.2324	185	0.2378	3382	X-RAY DIFFRACTION	87

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	0.335	0.1004	-0.0865	0.0328	-0.0149	0.426	0.1759	0.0885	-0.4122	0.2505	-0.1058	0.0652	-0.2096	-0.2032	0.0001	0.5822	-0.0071	-0.0968	0.6977	0.0613	0.6821	28.7273	15.1065	73.049
2	1.1319	0.3533	-0.3346	0.8187	0.5857	0.7497	-0.1554	-0.1756	0.0498	0.04	0.068	-0.1287	0.0469	-0.0247	0.0001	0.7117	-0.0841	-0.0209	0.752	-0.0188	0.5258	32.7037	14.4933	90.9339
3	0.4332	0.0407	-0.4548	0.0079	-0.0408	0.4823	-0.0036	-0.3316	-0.4405	0.0992	0.2671	0.4373	0.1183	0.2456	0.0562	0.8775	0.0497	0.067	0.3485	0.0176	0.622	42.6568	-10.9302	80.7693
4	0.821	-0.2545	-0.4305	0.5291	0.1101	0.7924	0.0828	-0.0535	-0.0374	-0.3307	0.1404	-0.1683	-0.1073	-0.0936	-0.0001	0.4781	-0.0769	-0.0316	0.7307	-0.0706	0.3441	54.6144	-3.5844	71.693
5	0.4839	-0.2263	0.3768	0.8195	-0.409	0.3592	-0.2113	-0.153	0.0142	-0.0961	-0.1385	0.0737	0.0016	0.1906	-0.0005	0.4067	0.333	0.1995	0.873	0.0875	0.9013	-0.1946	-23.6342	140.3352
6	0.9076	-0.1708	0.6182	0.2195	-0.0511	1.0368	0.0452	-0.4068	0.0799	0.0702	-0.2193	-0.1885	-0.1045	0.1083	-0.0006	0.5188	0.1891	0.1679	0.57	0.1105	0.7261	0.117	-21.4556	147.1773
7	0.1086	0.1001	0.1031	0.1284	0.0502	0.1548	0.3605	-0.6854	0.6351	-0.3156	0.4483	-0.3822	-0.052	-0.1864	0.0385	0.8176	0.304	0.1071	0.5175	0.0973	1.4076	-18.0987	4.281	144.6102
8	0.7422	-0.56	0.3732	0.5824	-0.0526	0.6644	-0.0185	0.1971	-0.045	-0.1729	0.1163	0.005	-0.0279	0.1904	-0.0002	0.2547	0.294	0.0666	0.4774	0.1275	0.9728	-23.8123	-4.3834	132.3391
9	0.469	-0.1469	0.517	0.0439	-0.1597	0.5477	0.2417	-0.3126	0.2219	0.2044	-0.154	-0.0309	0.016	0.0908	0.0005	0.8985	0.055	0.0818	0.5607	-0.0707	0.6103	-19.568	43.8801	170.7367
10	0.8899	0.5983	0.5443	0.4916	0.5468	0.6849	0.0455	0.2262	-0.2402	0.1021	-0.0617	-0.0603	-0.116	-0.1141	-0	0.4945	0.2235	-0.0969	0.5042	-0.0059	0.7404	-16.6587	45.4974	152.6231
11	0.1188	0.0848	-0.0297	0.0521	-0.018	0.0033	-0.1251	0.1665	-0.3461	0.0231	0.2094	0.3397	-0.2094	-0.3277	-0.0006	0.7502	0.0764	-0.1034	0.9981	-0.1481	1.1974	-12.2482	63.4158	162.1491
12	1.6762	0.8505	-0.532	0.4329	-0.2568	0.1952	0.1241	0.1829	0.0486	0.3678	0.028	-0.3821	0.0926	-0.021	0.0028	0.7449	0.2754	0.0236	0.5969	0.0858	0.1904	6.1264	65.1013	170.2322
13	1.0955	-0.1097	-0.2455	0.3442	0.1323	0.2607	0.1568	-0.0833	-0.169	-0.0649	-0.2159	0.1165	-0.0592	-0.2391	0.0207	0.1825	0.7733	-0.425	0.4552	0.1532	0.0819	57.6209	14.6226	144.1603
14	0.0358	-0.0809	0.0137	0.1663	-0.0693	0.2125	-0.0238	-0.1521	0.096	0.0233	-0.1325	-0.1413	0.1138	0.0175	-0.0861	0.2953	0.2198	-0.2543	0.7763	0.0732	0.4789	69.6019	-11.5217	141.3749
15	1.0523	0.5906	-0.1288	0.659	-0.0926	0.0676	-0.1989	0.0918	-0.4007	-0.0809	0.191	-0.2019	0.0885	-0.0331	0.0005	0.4145	0.428	-0.2766	0.3759	0.2173	-0.1236	81.16	-3.6371	132.3611
16	0.1545	0.052	0.1388	0.2632	0.3582	0.5065	-0.0698	-0.3589	0.0468	0.2878	-0.5268	0.234	-0.0564	0.0613	-0.0078	0.772	0.0607	0.0828	0.5781	0.1607	0.6511	74.5145	82.5764	172.6121
17	1.1217	0.5527	-0.3161	0.6082	-0.6078	0.8549	-0.1258	0.1907	0.038	0.0025	-0.1808	-0.1169	0.165	0.0803	-0.012	0.4032	0.3102	-0.0479	0.2423	0.1824	0.7107	75.1087	82.8298	153.0235
18	0.0772	0.0594	0.0118	0.1664	-0.1239	0.1142	0.447	-0.3658	-0.3794	0.1434	-0.0447	-0.5008	0.0501	-0.4325	0.0028	0.6094	0.1433	-0.0353	0.6596	0.0756	0.647	71.0678	65.1124	162.5117
19	1.3563	1.1165	0.0289	0.9954	-0.0454	0.2131	0.2426	-0.1522	0.4901	0.1808	0.0817	-0.1032	0.0492	-0.1308	0.0185	0.3771	0.3175	-0.0327	0.0919	-0.0221	0.6057	51.3367	62.7839	170.0567
20	0.1843	0.1409	0.0495	0.5947	-0.3946	0.4196	-0.0119	-0.1995	0.2537	0.3412	-0.1309	-0.1872	0.0332	-0.0716	-0.0004	0.4356	0.1754	-0.0517	0.5206	0.0976	0.3823	84.5853	34.6606	173.9459
21	0.9572	0.0358	-0.4011	1.1807	-0.1252	0.7356	0.0991	-0.0851	0.0727	-0.183	-0.0259	0.2815	-0.2292	0.0729	0.6019	0.5575	0.4729	-0.3916	0.2879	0.2617	-0.0091	80.843	38.5288	155.2807
22	0.1005	-0.0891	-0.0837	0.2052	-0.0517	0.1705	-0.1875	-0.3593	-0.1787	-0.4165	0.1883	-0.3741	-0.2994	0.5283	0.0013	0.5674	0.165	-0.0568	0.9373	-0.0928	0.7822	108.9166	27.3214	156.9141
23	0.5439	-0.8932	-0.1186	1.7102	0.2975	0.4685	0.4042	-0.0868	0.0092	-0.0195	0.2578	-0.4939	0.0592	0.0142	1.1853	0.2182	0.905	-0.2442	0.1061	0.3582	0.0534	102.8526	13.4858	165.2612
24	0.7586	0.0235	0.1097	1.4335	-0.7068	0.7987	-0.0039	0.0018	0.128	0.0819	-0.0812	0.1169	-0.0361	0.0775	-0	0.4561	0.2554	0.0543	0.4367	0.1685	0.4133	50.5381	-30.8278	142.2615
25	0.744	-0.1238	0.2353	0.3299	-0.0723	0.1922	0.2137	0.4872	0.2377	0.2969	0.0247	0.1124	-0.1417	-0.0326	0.1338	0.674	0.3505	0.2956	0.4044	0.2128	1.0683	23.908	-40.8732	146.4186
26	0.6465	0.3448	-0.3827	0.5914	-0.2489	0.4234	0.1369	0.5373	-0.0583	0.036	-0.0228	-0.1252	-0.0825	-0.118	0.0152	0.0756	0.6854	0.0397	-0.0601	0.1418	0.5725	29.4673	-54.9247	138.3286
27	0.2738	0.0467	0.2988	1.5032	0.5448	0.6606	-0.1481	-0.0907	0.0031	-0.0863	0.244	0.0778	-0.0201	0.0926	-0.0001	0.5109	0.0466	-0.0249	0.4782	0.0419	0.6484	55.4167	37.5161	100.3387
28	0.3704	-0.3994	0.0544	1.0323	0.3473	0.2686	0.0154	-0.4053	-0.0215	-0.3175	-0.213	0.4223	-0.2655	0.458	0.1418	0.224	-0.1136	-0.0164	0.7899	-0.1317	0.8609	82.6874	27.1872	96.0693
29	0.4327	-0.451	-0.3867	0.8647	0.7676	0.677	0.2229	-0.2946	-0.1267	-0.158	-0.0967	-0.1517	-0.1555	-0.0249	0.0002	0.4637	0.0106	0.0311	0.572	-0.0144	0.7528	76.3408	13.6312	104.4609
30	0.0784	-0.0735	0.0326	0.652	0.3028	0.206	-0.2907	-0.1394	-0.225	-0.1657	0.2467	0.0836	0.0378	0.205	-0.0007	0.6716	0.0186	0.1578	0.8523	0.2356	1.0094	96.6402	93.308	113.0139
31	0.2038	-0.1734	0.1082	0.5579	0.1951	0.2545	0.0312	0.1015	0.0322	-0.3024	0.0225	-0.1138	0.1605	-0.126	-0.0001	0.8434	-0.0518	0.2386	0.742	0.1306	0.9209	100.4497	89.2734	94.3135
32	1.3269	-0.3776	0.3589	0.1658	-0.1882	0.2216	0.0779	-0.4069	-0.4911	-0.32	0.1087	0.0669	0.1343	-0.4027	0.0223	1.0041	-0.2289	-0.2195	0.6052	-0.068	0.3585	72.581	100.435	95.9203
33	1.315	-0.4853	0.6231	0.8193	-0.3452	0.348	-0.1177	-0.5297	0.0772	-0.4286	0.0337	-0.4449	0.1637	0.0675	-0.0011	0.5215	-0.0553	-0.0688	0.5905	0.1273	0.5718	78.4501	114.1644	104.2485
34	0.8122	0.7774	-0.2396	1.9642	0.5687	0.5885	-0.0887	0.124	-0.5038	0.2306	-0.3434	0.1889	-0.0979	-0.0762	-0.01	0.3815	0.2027	-0.0229	0.6163	0.0319	0.5607	6.6496	22.0525	142.7138
35	0.0325	0.1466	-0.0362	0.6506	-0.147	0.0253	0.0308	-0.0485	-0.6755	0.4385	-0.1398	0.0187	0.108	0.2218	0.0099	0.4296	0.1764	-0.013	0.6858	-0.1149	1.0132	33.3876	31.9147	146.9235
36	1.0857	0.226	0.1058	1.0871	-0.0439	0.7571	0.3495	0.3109	0.2388	0.052	-0.0416	-0.3694	-0.0861	0.094	0.1009	0.0713	0.6621	-0.1576	0.1349	0.4307	0.2876	27.4204	45.7277	138.3028
37	0.5881	-0.0269	-0.1121	0.7815	0.3061	0.9929	-0.0614	0.4234	0.095	0.0346	0.1798	0.1064	0.1031	0.2441	-0.0023	0.5627	-0.5049	0.1339	0.0891	-0.146	0.6473	32.2371	23.0409	203.9322
38	0.2275	0.4074	0.3695	0.7142	0.5812	0.726	-0.0748	0.0848	-0.2151	0.1259	0.1491	-0.0671	0.4772	0.2675	-0.1158	0.6521	-0.2597	-0.038	0.5711	-0.2449	0.8889	46.6228	18.3918	198.3219
39	1.0456	0.637	0.4487	1.321	0.5506	0.4578	0.1551	0.1555	0.0041	-0.0172	0.2128	0.014	0.1768	0.1217	0.5179	0.199	-0.8461	-0.3336	0.165	-0.3898	-0.0189	55.235	45.4579	200.0788
40	1.1818	0.143	0.5542	0.5014	-0.0443	0.5722	0.1428	0.0413	0.0358	0.3417	-0.0491	0.337	0.1088	0.3378	-0.0001	0.7776	0.0251	0.2071	0.5604	-0.0928	0.9056	106.2836	44.8701	102.1929
41	0.1886	0.2154	0.3786	0.2696	0.4653	0.775	0.1409	0.4195	-0.0072	0.0298	0.2652	-0.2259	-0.2227	0.1862	0.0001	0.7043	-0.1658	0.2278	0.8009	-0.1816	0.9581	105.857	47.108	95.3762
42	0.1068	0.1666	0.0607	0.2635	0.1102	0.2416	0.0963	0.0922	-0.0257	0.0099	0.075	0.784	-0.1053	-0.3156	-0.0331	0.4809	-0.0225	0.2575	0.9131	0.2078	1.3711	124.1852	72.9883	98.0432
43	1.1354	-0.1822	-0.0859	0.4902	-0.2898	0.8405	-0.1212	0.1531	-0.0148	0.2841	0.431	0.2644	0.034	0.3609	0.0024	0.714	0.0246	0.1536	0.5658	0.0085	1.0883	129.772	63.9568	110.3681
44	2	2	2	2	2	2	0.15	0.1937	-0.0112	0.0983	-0.0835	-0.0517	0.4184	0.0773	-0.0112	1.1574	0.0732	0.2792	0.8249	-0.2493	1.05	33.5105	16.1796	86.9259

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 29 THROUGH 117 )
2	X-RAY DIFFRACTION	2	CHAIN 'A' AND (RESID 118 THROUGH 241 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 242 THROUGH 278 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 279 THROUGH 446 )
5	X-RAY DIFFRACTION	5	CHAIN 'K' AND (RESID 30 THROUGH 146 )
6	X-RAY DIFFRACTION	6	CHAIN 'K' AND (RESID 147 THROUGH 251 )
7	X-RAY DIFFRACTION	7	CHAIN 'K' AND (RESID 252 THROUGH 274 )
8	X-RAY DIFFRACTION	8	CHAIN 'K' AND (RESID 275 THROUGH 446 )
9	X-RAY DIFFRACTION	9	CHAIN 'L' AND (RESID 30 THROUGH 111 )
10	X-RAY DIFFRACTION	10	CHAIN 'L' AND (RESID 112 THROUGH 242 )
11	X-RAY DIFFRACTION	11	CHAIN 'L' AND (RESID 243 THROUGH 264 )
12	X-RAY DIFFRACTION	12	CHAIN 'L' AND (RESID 265 THROUGH 448 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 29 THROUGH 241 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 242 THROUGH 278 )
15	X-RAY DIFFRACTION	15	CHAIN 'B' AND (RESID 279 THROUGH 445 )
16	X-RAY DIFFRACTION	16	CHAIN 'C' AND (RESID 29 THROUGH 95 )
17	X-RAY DIFFRACTION	17	CHAIN 'C' AND (RESID 96 THROUGH 241 )
18	X-RAY DIFFRACTION	18	CHAIN 'C' AND (RESID 242 THROUGH 263 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 264 THROUGH 446 )
20	X-RAY DIFFRACTION	20	CHAIN 'D' AND (RESID 30 THROUGH 95 )
21	X-RAY DIFFRACTION	21	CHAIN 'D' AND (RESID 96 THROUGH 241 )
22	X-RAY DIFFRACTION	22	CHAIN 'D' AND (RESID 242 THROUGH 278 )
23	X-RAY DIFFRACTION	23	CHAIN 'D' AND (RESID 279 THROUGH 444 )
24	X-RAY DIFFRACTION	24	CHAIN 'E' AND (RESID 30 THROUGH 241 )
25	X-RAY DIFFRACTION	25	CHAIN 'E' AND (RESID 242 THROUGH 278 )
26	X-RAY DIFFRACTION	26	CHAIN 'E' AND (RESID 279 THROUGH 447 )
27	X-RAY DIFFRACTION	27	CHAIN 'F' AND (RESID 30 THROUGH 241 )
28	X-RAY DIFFRACTION	28	CHAIN 'F' AND (RESID 242 THROUGH 278 )
29	X-RAY DIFFRACTION	29	CHAIN 'F' AND (RESID 279 THROUGH 445 )
30	X-RAY DIFFRACTION	30	CHAIN 'G' AND (RESID 30 THROUGH 93 )
31	X-RAY DIFFRACTION	31	CHAIN 'G' AND (RESID 94 THROUGH 241 )
32	X-RAY DIFFRACTION	32	CHAIN 'G' AND (RESID 242 THROUGH 278 )
33	X-RAY DIFFRACTION	33	CHAIN 'G' AND (RESID 279 THROUGH 445 )
34	X-RAY DIFFRACTION	34	CHAIN 'H' AND (RESID 30 THROUGH 241 )
35	X-RAY DIFFRACTION	35	CHAIN 'H' AND (RESID 242 THROUGH 278 )
36	X-RAY DIFFRACTION	36	CHAIN 'H' AND (RESID 279 THROUGH 444 )
37	X-RAY DIFFRACTION	37	CHAIN 'I' AND (RESID 28 THROUGH 226 )
38	X-RAY DIFFRACTION	38	CHAIN 'I' AND (RESID 227 THROUGH 263 )
39	X-RAY DIFFRACTION	39	CHAIN 'I' AND (RESID 264 THROUGH 445 )
40	X-RAY DIFFRACTION	40	CHAIN 'J' AND (RESID 30 THROUGH 146 )
41	X-RAY DIFFRACTION	41	CHAIN 'J' AND (RESID 147 THROUGH 251 )
42	X-RAY DIFFRACTION	42	CHAIN 'J' AND (RESID 252 THROUGH 274 )
43	X-RAY DIFFRACTION	43	CHAIN 'J' AND (RESID 275 THROUGH 445 )
44	X-RAY DIFFRACTION	44	CHAIN 'M' AND (RESID 1 THROUGH 1 )

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