PDB-3zyf: CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH NPG AT 1.9 A RES...

ID or keywords:

Entry

Database: PDB / ID: 3zyf

Title

CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH NPG AT 1.9 A RESOLUTION

Components

PA-I GALACTOPHILIC LECTIN

Keywords

SUGAR BINDING PROTEIN / ADHESIN / GLYCOSPHINGOLIPID-ANTIGEN / GALACTOSE-SPECIFIC / GALACTOSIDES

Function / homology

Function and homology information

heterophilic cell-cell adhesion via plasma membrane cell adhesion molecules / carbohydrate binding / periplasmic space / cell surface / cytoplasm
Similarity search - Function

Biological species

PSEUDOMONAS AERUGINOSA (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.944 Å

Authors

Kadam, R.U. / Bergmann, M. / Hurley, M. / Garg, D. / Cacciarini, M. / Swiderska, M.A. / Nativi, C. / Sattler, M. / Smyth, A.R. / Williams, P. ...

Citation

Journal: Angew.Chem.Int.Ed.Engl. / Year: 2011
Title: A Glycopeptide Dendrimer Inhibitor of the Galactose-Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms.
Authors: Kadam, R.U. / Bergmann, M. / Hurley, M. / Garg, D. / Cacciarini, M. / Swiderska, M.A. / Nativi, C. / Sattler, M. / Smyth, A.R. / Williams, P. / Camara, M. / Stocker, A. / Darbre, T. / Reymond, J.-L.

History

Deposition	Aug 22, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 21, 2011	Provider: repository / Type: Initial release
Revision 1.1	Apr 25, 2012	Group: Other
Revision 2.0	Jul 29, 2020	Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Other / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_chem_comp_identifier / pdbx_database_status / pdbx_entity_nonpoly / pdbx_struct_conn_angle / struct_conn / struct_site / struct_site_gen Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _chem_comp.mon_nstd_flag / _chem_comp.name / _entity.pdbx_description / _pdbx_database_status.status_code_sf / _pdbx_entity_nonpoly.name / _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.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.value / _struct_conn.pdbx_dist_value / _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.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 Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	3zyf_validation.pdf.gz	1.5 MB	Display	wwPDB validaton report
Full document	3zyf_full_validation.pdf.gz	1.5 MB	Display
Data in XML	3zyf_validation.xml.gz	24.4 KB	Display
Data in CIF	3zyf_validation.cif.gz	34.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zy/3zyf ftp://data.pdbj.org/pub/pdb/validation_reports/zy/3zyf	HTTPS FTP

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Related structure data

Related structure data	3zybC 3zyhC 1okoS 1l7l 1uoj 2vxj 2wyf S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2wyf-2 4lk7-2 4a6s-2 2wyf-4 3zyh-d 4lk7-3 4cpb-2 4a6s-1 4ytl-d 6ar7-4 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#39 - Mar 2003 lac Repressor similarity (1)

Deposited unit

A: PA-I GALACTOPHILIC LECTIN

B: PA-I GALACTOPHILIC LECTIN

C: PA-I GALACTOPHILIC LECTIN

D: PA-I GALACTOPHILIC LECTIN

hetero molecules

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

1

A: PA-I GALACTOPHILIC LECTIN

B: PA-I GALACTOPHILIC LECTIN

hetero molecules

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

2

C: PA-I GALACTOPHILIC LECTIN

D: PA-I GALACTOPHILIC LECTIN

hetero molecules

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

Unit cell

Length a, b, c (Å)	84.562, 84.562, 163.709
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	92
Space group name H-M	P4₁2₁2

#1: Protein

PA-I GALACTOPHILIC LECTIN / LECTIN LECA / PA-IL / GALACTOSE-BINDING LECTIN

Mass: 12901.333 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

PSEUDOMONAS AERUGINOSA (bacteria) / Strain: PAO1 / Plasmid: PET25PAIL / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q05097

#2: Chemical

ChemComp-CA / CALCIUM ION

Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca

#3: Sugar

ChemComp-147 / 4-nitrophenyl beta-D-galactopyranoside / 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE / 4-nitrophenyl beta-D-galactoside / 4-nitrophenyl D-galactoside / 4-nitrophenyl galactoside

Type: D-saccharide / Mass: 301.249 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C₁₂H₁₅NO₈

#4: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 391 / 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: 2.81 Å³/Da / Density % sol: 56.3 % / Description: NONE
Crystal grow	pH: 7.5 / Details: 4.0 M SODIUM FORMATE., pH 7.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 11, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.94→48.28 Å / Num. obs: 44306 / % possible obs: 99.5 % / Observed criterion σ(I): 3 / Redundancy: 6.4 % / B_iso Wilson estimate: 33.6 Å² / R_merge(I) obs: 0.09 / Net I/σ(I): 12
Reflection shell	Resolution: 1.94→2.06 Å / Redundancy: 6.5 % / R_merge(I) obs: 0.39 / Mean I/σ(I) obs: 3.5 / % possible all: 97.4

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1OKO

1oko

Resolution: 1.944→48.284 Å / SU ML: 0.24 / σ(F): 2.04 / Phase error: 17.45 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.21	2216	5 %
R_work	0.1855	-	-
obs	0.1867	44301	99.47 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 29.577 Å² / k_sol: 0.337 e/Å³

Displacement parameters

B_iso mean: 31.2 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.8314 Å²	0 Å²	0 Å²
2-	-	1.8314 Å²	0 Å²
3-	-	-	-3.6628 Å²

Refinement step

Cycle: LAST / Resolution: 1.944→48.284 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3604	0	88	391	4083

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	3784
X-RAY DIFFRACTION	f_angle_d	0.722	5180
X-RAY DIFFRACTION	f_dihedral_angle_d	18.815	1368
X-RAY DIFFRACTION	f_chiral_restr	0.046	564
X-RAY DIFFRACTION	f_plane_restr	0.003	684

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 (%)
1.9436-1.9859	0.2627	127	0.2185	2416	X-RAY DIFFRACTION	93
1.9859-2.0321	0.231	138	0.2074	2607	X-RAY DIFFRACTION	100
2.0321-2.0829	0.2489	135	0.2096	2575	X-RAY DIFFRACTION	100
2.0829-2.1392	0.2214	138	0.1945	2613	X-RAY DIFFRACTION	100
2.1392-2.2022	0.2333	136	0.194	2596	X-RAY DIFFRACTION	100
2.2022-2.2733	0.2159	138	0.1972	2606	X-RAY DIFFRACTION	100
2.2733-2.3545	0.2363	137	0.1913	2604	X-RAY DIFFRACTION	99
2.3545-2.4488	0.2397	136	0.1941	2599	X-RAY DIFFRACTION	100
2.4488-2.5602	0.2013	139	0.1867	2639	X-RAY DIFFRACTION	100
2.5602-2.6952	0.2255	138	0.1847	2608	X-RAY DIFFRACTION	100
2.6952-2.864	0.2198	138	0.1873	2633	X-RAY DIFFRACTION	100
2.864-3.0851	0.2296	140	0.1879	2650	X-RAY DIFFRACTION	100
3.0851-3.3955	0.2028	139	0.1747	2655	X-RAY DIFFRACTION	100
3.3955-3.8867	0.1866	142	0.1622	2687	X-RAY DIFFRACTION	100
3.8867-4.8961	0.1685	143	0.1615	2713	X-RAY DIFFRACTION	100
4.8961-48.2986	0.1951	152	0.1841	2884	X-RAY DIFFRACTION	100

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	1.9995	1.4693	0.6023	2.8727	1.0701	0.4223	0.359	-0.5243	0.0766	1.0873	-0.3335	-0.2546	0.2429	-0.2998	-0.0804	0.2761	-0.0204	-0.0242	0.245	0.0263	0.1238	11.5475	-16.8941	19.0984
2	0.2922	-0.1466	-0.6325	1.0712	1.2781	1.6765	-0.0314	-0.06	-0.1078	-0.0527	-0.1141	0.0153	-0.0319	0.0747	0.1106	0.1537	0.0027	0.0266	0.0773	0.0062	0.1569	8.2809	-13.1815	12.7345
3	3.7292	1.9298	2.2135	2.584	2.0335	1.835	-0.6371	-0.587	0.1194	-0.844	0.5439	0.1037	-1.1127	-0.127	0.0939	0.3186	-0.0572	0.0803	0.1077	-0.0343	0.0516	5.3444	2.7692	18.4193
4	1.9865	1.4506	0.5632	1.1072	0.0074	2.9328	-0.0432	0.2055	-0.065	0.6932	0.3666	0.3518	-1.1255	0.1567	-0.2866	0.4097	0.0271	0.0208	-0.0246	0.0628	0.1452	-0.7697	6.1726	12.1037
5	0.2855	-0.1333	-0.0921	0.9799	-0.6601	0.5191	0.0588	0.014	-0.0936	-0.4399	-0.1319	0.1497	-0.1307	0.0905	0.0709	0.4125	0.0004	0.0435	0.0355	0.0175	0.0828	3.2264	-1.3253	6.4363
6	0.0802	-0.2277	-0.1557	0.9434	0.4523	0.3983	-0.1134	0.0495	-0.2421	-0.1396	-0.1908	-0.1804	-0.0055	0.0014	0.2848	0.2652	0.0063	0.058	0.0653	-0.0026	0.1559	5.4635	-13.3303	3.3548
7	0.4085	-0.6124	-0.0355	1.2003	0.578	1.4362	-0.3965	0.0703	0.0417	-0.0562	-0.2694	0.8692	-0.3329	0.0738	0.3971	0.1182	-0.014	0.086	0.0599	-0.0886	0.1937	-2.2991	-17.3347	9.5393
8	0.5054	0.4775	-0.2288	1.4675	-0.1992	0.1257	0.0299	0.0576	-0.0792	-0.5178	-0.1462	-0.1418	-0.0508	0.0759	0.1297	0.2262	-0.0045	0.0638	0.1362	-0.0378	0.1856	7.6404	-19.6563	4.4025
9	0.6714	0.5235	-0.4806	2.1423	0.377	0.4807	0.5949	0.0913	-0.1333	-1.1309	-0.206	0.6159	-0.0421	0.5121	-0.2264	0.0544	-0.1667	0.2105	-0.0494	0.1155	-0.0859	11.7408	-1.4195	11.1036
10	0.565	-0.0125	-0.0249	1.1733	0.5517	0.3575	0.1014	-0.0411	-0.014	0.2101	-0.3223	0.4142	0.5003	-0.0465	0.2688	0.3217	-0.0457	0.0696	0.0765	0.0103	0.1969	2.7293	-22.5688	16.6677
11	0.8916	-1.6915	0.1733	4.4815	-1.4828	1.2296	0.0964	0.1664	-0.4878	0.1783	-0.6618	0.9783	0.0261	0.2797	0.2802	0.1943	-0.0118	0.0618	0.2709	-0.2125	0.4305	-14.028	-15.4737	21.1097
12	-0.0704	-0.3933	-0.0122	1.4359	0.3862	1.0746	-0.0814	0.029	-0.2399	0.1915	-0.2506	0.5187	0.1977	-0.049	0.3065	0.2074	-0.027	0.1186	0.0629	-0.0467	0.2718	-10.3065	-12.5282	27.6527
13	5.057	-3.9779	2.2549	4.9105	-2.0013	3.2381	-0.4232	0.1839	-0.4302	0.4726	0.2999	0.6775	-1.1898	0.2085	0.1898	0.3606	0.0004	-0.0212	0.061	0.0352	0.1012	-5.4959	3.2283	22.7755
14	0.9548	0.2316	0.3218	0.117	-0.1836	2.0798	-0.0556	0.0161	0.1013	-0.5615	0.1575	-0.0794	-0.5655	-0.1296	-0.0606	0.3209	-0.0943	0.026	0.1485	-0.0576	0.0865	0.8021	5.6726	29.2097
15	0.9243	-0.4026	0.0029	0.178	0.0689	0.2226	-0.1814	-0.1225	-0.0957	0.3095	0.0765	-0.082	0.1086	0.0033	0.1003	0.2297	0.0171	0.0292	0.009	-0.021	0.0973	-4.0146	-1.6311	34.4803
16	5.0309	1.9866	-2.939	0.771	-1.1186	2.091	-0.0549	-0.2528	-0.7921	0.6652	-0.4281	-0.0172	0.3052	0.1421	0.4957	0.4357	-0.0287	0.1843	0.1234	-0.0009	0.2318	-7.6367	-13.4955	36.9649
17	0.6635	0.4852	0.2698	1.361	-0.1593	0.2649	-0.229	-0.0908	-0.1303	0.1657	0.0399	-0.2659	0.5761	-0.1375	0.2732	0.3718	0.0055	0.1195	0.1038	0.0436	0.1595	-0.2674	-18.147	30.4924
18	2.0471	-4.1558	1.1324	8.5252	-1.9533	4.4979	-0.6338	-0.0759	-0.7501	0.7593	-0.4179	1.6795	1.2778	0.1375	0.637	0.5506	0.0467	0.3576	0.0825	0.049	0.3296	-10.2945	-19.4105	35.8166
19	0.0662	-0.1049	-0.2576	1.8076	1.5377	1.2478	0.1103	-0.0737	-0.2124	0.3129	-0.3694	0.244	0.3063	-0.2765	0.3049	0.0884	-0.0098	0.0678	0.0018	-0.0811	0.1039	-12.4294	-0.537	29.8667
20	0.8175	0.2041	0.1331	0.1833	-0.4797	1.995	-0.0862	-0.1584	0.2321	-0.6234	-0.3473	-0.3806	0.909	-0.0572	0.4283	0.3946	-0.0185	0.1994	0.1237	-0.0513	0.283	-6.0804	-22.2375	23.2468
21	2.9793	-1.2879	-0.3096	1.273	1.5483	2.7649	-0.2547	-0.4852	0.7928	-0.3685	-0.2582	0.0755	0.1434	-0.125	0.3852	0.2335	0.0824	0.0879	0.1114	-0.0171	0.2403	-45.169	-1.742	9.8776
22	0.9924	-0.4959	-0.2132	0.3946	0.3541	0.7664	0.1579	0.0401	0.0601	-0.0705	-0.1489	0.3754	0.1182	0.0634	0.0045	0.3153	0.0265	0.038	0.046	-0.0158	0.1058	-37.7197	-4.8113	9.6651
23	1.032	0.243	0.5283	0.3236	0.4137	0.6939	0.032	-0.0374	-0.0766	0.5587	-0.2463	0.2612	0.292	0.0465	0.1921	0.3392	0.0083	0.0326	0.0513	0.0021	0.2103	-39.5979	-20.5344	16.2418
24	1.3397	-0.7953	-1.5943	1.2726	2.0117	3.3602	-0.1309	-0.1465	-0.4077	0.7651	-0.1204	0.6337	-0.3222	0.2412	0.2924	0.3559	0.0402	0.0307	0.0442	0.0595	0.192	-30.8513	-23.1003	18.4408
25	1.3944	0.7539	-0.6351	0.4509	0.1137	2.37	0.0844	-0.0158	-0.3784	-0.1673	-0.2889	-0.5365	0.3924	0.1193	0.2108	0.3097	0.0608	0.0419	0.0933	0.0639	0.2488	-28.645	-15.8201	11.6326
26	0.2225	0.2767	-0.0263	0.6139	0.2102	0.2015	0.0311	-0.003	-0.116	-0.1701	-0.0399	0.1339	0.0407	0.025	-0.0022	0.2522	0.0169	0.0907	0.149	0.0459	0.2101	-28.2246	-3.9248	7.34
27	0.915	-0.2854	0.4973	0.7307	-0.2844	1.3108	0.4072	0.2144	-0.1844	0.9567	-0.1492	-0.062	-0.3896	0.1919	-0.159	0.312	-0.0538	0.0524	0.0971	0.0337	0.0416	-30.0714	0.6591	16.9049
28	1.0037	2.8469	-0.0345	8.3701	-0.101	0.513	0.7214	0.1849	0.6574	0.9419	-0.147	1.0428	0.2461	-0.0789	-0.4891	0.3651	0.0965	0.0942	0.0161	0.0239	0.0976	-30.7199	1.9927	5.5372
29	0.4133	-0.1979	0.2684	0.7331	0.3589	0.5919	-0.0437	-0.0259	0.1854	-0.5289	-0.1961	0.0586	0.0047	0.0007	0.1903	0.2984	0.0601	0.0528	0.0426	-0.0104	0.1197	-36.9266	-16.7709	6.703
30	1.3342	0.4242	0.4197	1.7681	-0.0759	0.6501	0.4375	-0.0181	0.2683	0.571	-0.3901	-0.2166	0.0889	0.0092	-0.0546	0.3798	0.0328	0.1207	0.0612	0.0055	0.2454	-39.2142	4.9322	15.8343
31	1.8858	-3.6182	2.2059	2.0023	-4.0208	3.9292	-0.1421	0.4717	-0.0991	0.6073	0.3723	1.1801	-0.8949	1.0571	-0.0723	0.2736	-0.0592	0.0441	0.1425	-0.0819	0.1999	-33.9879	-0.7165	32.9264
32	1.5115	-0.1037	-1.0071	0.3881	0.6228	1.5839	0.158	-0.1655	0.105	-0.1202	-0.1186	-0.0017	0.0363	0.1976	-0.0465	0.2633	-0.001	-0.0138	0.0701	0.0132	0.0831	-41.1822	-4.2613	33.2424
33	0.4486	0.0506	0.015	3.5503	1.0001	0.3246	-0.3035	0.1006	-0.0444	0.0834	-0.0915	0.0925	0.6848	0.1005	0.2671	0.3555	0.0691	0.1455	0.0557	0.0652	0.1598	-37.9789	-20.216	27.7707
34	2.3	0.0675	0.7739	0.9531	-0.0283	1.3426	-0.3768	0.1683	-1.5332	-0.0335	0.5828	-0.8643	-0.1848	0.0141	-0.1692	0.3727	-0.084	0.2123	0.0418	-0.0234	0.5015	-46.5133	-23.3893	25.7177
35	1.0257	0.0902	0.4916	0.4302	0.3499	0.8634	-0.3326	0.0331	-0.0511	0.2406	0.0703	0.294	-0.1601	-0.002	0.2646	0.2779	0.0056	0.1328	0.0221	0.0174	0.2308	-49.3301	-15.9759	31.9884
36	0.2677	0.079	0.6798	1.5619	1.3603	2.6308	-0.1831	-0.0759	0.0584	0.1368	-0.2665	0.5165	0.2787	-0.0135	0.3528	0.2791	-0.0318	0.0372	0.146	-0.0108	0.2171	-50.6602	-4.0351	35.5392
37	2.2914	-2.3795	1.7409	8.0384	-1.259	1.415	-0.0456	-0.4468	-0.2054	-1.0937	0.4398	0.8603	-0.006	-0.0746	-0.3037	0.1794	-0.0137	-0.0163	0.0676	0.0229	0.1889	-49.0955	0.1944	25.6812
38	1.2815	-0.8298	-0.7475	1.5586	1.5242	2.0831	-0.0517	-0.1034	0.1378	0.0552	0.0449	-0.0183	0.2847	-0.1563	-0.0563	0.2597	-0.0446	0.0375	0.1853	-0.0095	0.1901	-48.7068	2.167	36.9008
39	0.1753	0.5998	-0.5011	1.8361	-0.86	0.6727	-0.2773	-0.1805	0.0537	0.5559	0.2514	0.2854	0.4654	0.167	0.0046	0.4537	0.0956	0.0531	0.1158	0.0622	0.1424	-41.0134	-15.9868	37.0358
40	1.6951	-1.2112	-0.0675	0.9511	-0.0662	0.4411	0.5918	0.0335	0.6079	-0.4252	-0.4469	-0.5367	-0.2633	0.0886	-0.1503	0.3924	-0.005	0.0578	0.1559	0.0367	0.2583	-40.4394	5.0474	26.7068

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 1:5)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 6:36)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 37:46)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 47:51)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 52:66)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 67:76)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 77:89)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 90:95)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 96:112)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 113:121)
11	X-RAY DIFFRACTION	11	(CHAIN B AND RESID 1:5)
12	X-RAY DIFFRACTION	12	(CHAIN B AND RESID 6:36)
13	X-RAY DIFFRACTION	13	(CHAIN B AND RESID 37:46)
14	X-RAY DIFFRACTION	14	(CHAIN B AND RESID 47:51)
15	X-RAY DIFFRACTION	15	(CHAIN B AND RESID 52:66)
16	X-RAY DIFFRACTION	16	(CHAIN B AND RESID 67:76)
17	X-RAY DIFFRACTION	17	(CHAIN B AND RESID 77:89)
18	X-RAY DIFFRACTION	18	(CHAIN B AND RESID 90:95)
19	X-RAY DIFFRACTION	19	(CHAIN B AND RESID 96:112)
20	X-RAY DIFFRACTION	20	(CHAIN B AND RESID 113:121)
21	X-RAY DIFFRACTION	21	(CHAIN C AND RESID 1:5)
22	X-RAY DIFFRACTION	22	(CHAIN C AND RESID 6:36)
23	X-RAY DIFFRACTION	23	(CHAIN C AND RESID 37:46)
24	X-RAY DIFFRACTION	24	(CHAIN C AND RESID 47:51)
25	X-RAY DIFFRACTION	25	(CHAIN C AND RESID 52:66)
26	X-RAY DIFFRACTION	26	(CHAIN C AND RESID 67:76)
27	X-RAY DIFFRACTION	27	(CHAIN C AND RESID 77:89)
28	X-RAY DIFFRACTION	28	(CHAIN C AND RESID 90:95)
29	X-RAY DIFFRACTION	29	(CHAIN C AND RESID 96:112)
30	X-RAY DIFFRACTION	30	(CHAIN C AND RESID 113:121)
31	X-RAY DIFFRACTION	31	(CHAIN D AND RESID 1:5)
32	X-RAY DIFFRACTION	32	(CHAIN D AND RESID 6:36)
33	X-RAY DIFFRACTION	33	(CHAIN D AND RESID 37:46)
34	X-RAY DIFFRACTION	34	(CHAIN D AND RESID 47:51)
35	X-RAY DIFFRACTION	35	(CHAIN D AND RESID 52:66)
36	X-RAY DIFFRACTION	36	(CHAIN D AND RESID 67:76)
37	X-RAY DIFFRACTION	37	(CHAIN D AND RESID 77:89)
38	X-RAY DIFFRACTION	38	(CHAIN D AND RESID 90:95)
39	X-RAY DIFFRACTION	39	(CHAIN D AND RESID 96:112)
40	X-RAY DIFFRACTION	40	(CHAIN D AND RESID 113:121)

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