PDB-4c7u: Crystal structure of manganese superoxide dismutase from Arabidop...

ID or keywords:

Entry

Database: PDB / ID: 4c7u

Title

Crystal structure of manganese superoxide dismutase from Arabidopsis thaliana

Components

SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

Keywords

OXIDOREDUCTASE / OXIDATIVE STRESS / OXIDATION-REDUCTION

Function / homology

Function and homology information

embryo development ending in seed dormancy / response to zinc ion / superoxide dismutase / superoxide dismutase activity / mitochondrial matrix / copper ion binding / mitochondrion / metal ion binding / cytosol
Similarity search - Function

Biological species

ARABIDOPSIS THALIANA (thale cress)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.951 Å

Authors

Marques, A. / Santos, S.P. / Rosa, M. / Carrondo, M.A. / Abreu, I.A. / Romao, C.V. / Frazao, C.

Citation

Journal: To be Published
Title: Crystal Structure of the Arabidopsis Thaliana Manganese Superoxide Dismutase at 1.95 A Resolution
Authors: Marques, A. / Santos, S.P. / Rosa, M. / Carrondo, M.A. / Abreu, I.A. / Romao, C.V. / Frazao, C.

History

Deposition	Sep 25, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 15, 2014	Provider: repository / Type: Initial release
Revision 1.1	Sep 6, 2017	Group: Data collection / Category: diffrn_detector / Item: _diffrn_detector.type
Revision 1.2	Jan 30, 2019	Group: Data collection / Experimental preparation / Category: exptl_crystal_grow / Item: _exptl_crystal_grow.method
Revision 1.3	Feb 6, 2019	Group: Data collection / Experimental preparation / Category: exptl_crystal_grow / Item: _exptl_crystal_grow.temp
Revision 1.4	Dec 20, 2023	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 / pdbx_struct_conn_angle / struct_conn / 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 / _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 / _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	4c7u.cif.gz	632.3 KB	Display	PDBx/mmCIF format
PDB format	pdb4c7u.ent.gz	525.4 KB	Display	PDB format
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Validation report

Summary document	4c7u_validation.pdf.gz	486 KB	Display	wwPDB validaton report
Full document	4c7u_full_validation.pdf.gz	492.2 KB	Display
Data in XML	4c7u_validation.xml.gz	59.3 KB	Display
Data in CIF	4c7u_validation.cif.gz	84.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c7/4c7u ftp://data.pdbj.org/pub/pdb/validation_reports/c7/4c7u	HTTPS FTP

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Related structure data

Related structure data	1cojS 1gv3S 1ix9S 1luwS 3ak2S S: Starting model for refinement
Similar structure data	4e4e-d 4br6-d 4f6e-d 3lsu-d 3bfr-1 6nkd-1 4hs7-d 4hw8-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

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	#94 - Oct 2007 Superoxide Dismutase similarity (10)

Deposited unit

A: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

B: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

C: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

D: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

E: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

F: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

G: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

H: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

201 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

F: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

B: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

C: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

H: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

defined by author&software
101 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

D: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

A: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

E: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

defined by author&software
101 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

F: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

B: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

C: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

H: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

defined by author&software
101 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

D: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

A: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

E: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

defined by author&software
101 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

D: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

G: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

A: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

E: SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL

hetero molecules

defined by author&software
101 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	58.952, 59.181, 107.980
Angle α, β, γ (deg.)	90.55, 90.51, 89.85
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.9999, 0.0102, 0.0121), (0.0108, -0.9985, -0.0529), (0.0115, 0.053, -0.9985)	27.8429, 80.0553, 210.4719
2	given	(-0.0099, -0.9999, -0.0133), (0.9987, -0.0106, 0.0503), (-0.0504, -0.0128, 0.9986)	100.7651, 2.6003, 56.9162
3	given	(0.0011, -1, 0.0008), (-1, -0.0011, -0.0007), (0.0007, -0.0008, -1)	129.2488, 70.3164, 158.3873
4	given	(-0.9975, 0.0199, 0.0683), (-0.0162, -0.9984, 0.054), (0.0692, 0.0527, 0.9962)	140.3912, 99.3857, -7.3362
5	given	(-0.9977, -0.0067, -0.0681), (-0.0076, 0.9999, 0.0127), (0.068, 0.0132, -0.9976)	127.5917, -31.0263, 207.9614
6	given	(-0.0162, 0.9976, -0.067), (0.9986, 0.0128, -0.0507), (-0.0497, -0.0678, -0.9965)	24.4703, -23.1504, 165.8442
7	given	(0.0082, 0.9974, 0.0717), (-0.9999, 0.0088, -0.0089), (-0.0095, -0.0716, 0.9974)	45.4312, 99.4312, 56.548

#1: Protein	SUPEROXIDE DISMUTASE [MN] 1, MITOCHONDRIAL / MANGANESE SUPEROXIDE DISMUTASE / PROTEIN MANGANESE SUPEROXIDE ATMSD1 / PROTEIN MATERNAL EFFECT ...MANGANESE SUPEROXIDE DISMUTASE / PROTEIN MANGANESE SUPEROXIDE ATMSD1 / PROTEIN MATERNAL EFFECT EMBRYO ARREST 33 Mass: 25091.205 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ARABIDOPSIS THALIANA (thale cress) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): ROSETTA PLYSS / References: UniProt: O81235, superoxide dismutase
#2: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mn
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 616 / 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: 2.07 Å³/Da / Density % sol: 40.7 % / Description: NONE
Crystal grow	Temperature: 277 K / Method: vapor diffusion, hanging drop Details: 0.2 M SODIUM FORMATE, 20 % PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277 K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.9611
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 20, 2013 / Details: TOROIDAL MIRROR
Radiation	Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9611 Å / Relative weight: 1
Reflection	Resolution: 1.95→53.98 Å / Num. obs: 98683 / % possible obs: 92.9 % / Observed criterion σ(I): 0 / Redundancy: 1.74 % / B_iso Wilson estimate: 28.14 Å² / R_merge(I) obs: 0.07 / Net I/σ(I): 7.64
Reflection shell	Resolution: 1.95→2.07 Å / Redundancy: 1.45 % / R_merge(I) obs: 0.57 / Mean I/σ(I) obs: 1.09 / % possible all: 92.3

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRIES 3AK2 1GV3 1IX9 1LUW 1COJ

Resolution: 1.951→53.985 Å / SU ML: 0.19 / σ(F): 1.96 / Phase error: 16.14 / Stereochemistry target values: ML
Details: MNSOD REFINEMENT CONVERGED TO R- -WORK AND R-FREE OF 0.1759 AND 0.2153, RESPECTIVELY, USING A THIN-SHELLS R-FREE SET WITH 2149 REFLECTIONS. THEN A LAST REFINEMENT CYCLE WAS PERFORMED USING ...

	R_factor	Num. reflection	% reflection
R_work	0.1729	-	-
obs	0.1729	98653	92.9 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.951→53.985 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12614	0	8	616	13238

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.012	13032
X-RAY DIFFRACTION	f_angle_d	1.15	17658
X-RAY DIFFRACTION	f_dihedral_angle_d	11.786	4636
X-RAY DIFFRACTION	f_chiral_restr	0.054	1882
X-RAY DIFFRACTION	f_plane_restr	0.007	2270

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 (%)
1.9511-1.9733	0.2956	3162	0.2956	3162	X-RAY DIFFRACTION	88
1.9733-1.9965	0.2866	3294	0.2866	3294	X-RAY DIFFRACTION	94
1.9965-2.0209	0.2692	3289	0.2692	3289	X-RAY DIFFRACTION	93
2.0209-2.0465	0.2725	3316	0.2725	3316	X-RAY DIFFRACTION	92
2.0465-2.0734	0.2461	3267	0.2461	3267	X-RAY DIFFRACTION	94
2.0734-2.1018	0.2394	3253	0.2394	3253	X-RAY DIFFRACTION	91
2.1018-2.1318	0.2408	3253	0.2408	3253	X-RAY DIFFRACTION	92
2.1318-2.1636	0.2342	3211	0.2342	3211	X-RAY DIFFRACTION	92
2.1636-2.1975	0.211	3261	0.211	3261	X-RAY DIFFRACTION	90
2.1975-2.2335	0.1958	3055	0.1958	3055	X-RAY DIFFRACTION	88
2.2335-2.272	0.1954	3349	0.1954	3349	X-RAY DIFFRACTION	93
2.272-2.3133	0.1929	3282	0.1929	3282	X-RAY DIFFRACTION	94
2.3133-2.3578	0.1791	3301	0.1791	3301	X-RAY DIFFRACTION	92
2.3578-2.4059	0.1873	3206	0.1873	3206	X-RAY DIFFRACTION	92
2.4059-2.4582	0.1938	3328	0.1938	3328	X-RAY DIFFRACTION	92
2.4582-2.5154	0.179	3169	0.179	3169	X-RAY DIFFRACTION	91
2.5154-2.5783	0.1646	3263	0.1646	3263	X-RAY DIFFRACTION	92
2.5783-2.648	0.156	3209	0.156	3209	X-RAY DIFFRACTION	92
2.648-2.726	0.1458	3199	0.1458	3199	X-RAY DIFFRACTION	90
2.726-2.8139	0.1467	3402	0.1467	3402	X-RAY DIFFRACTION	95
2.8139-2.9145	0.1474	3333	0.1474	3333	X-RAY DIFFRACTION	95
2.9145-3.0312	0.1483	3359	0.1483	3359	X-RAY DIFFRACTION	95
3.0312-3.1691	0.1431	3376	0.1431	3376	X-RAY DIFFRACTION	95
3.1691-3.3362	0.1502	3377	0.1502	3377	X-RAY DIFFRACTION	95
3.3362-3.5452	0.1461	3281	0.1461	3281	X-RAY DIFFRACTION	94
3.5452-3.8188	0.1676	3430	0.1676	3430	X-RAY DIFFRACTION	97
3.8188-4.203	0.1448	3452	0.1448	3452	X-RAY DIFFRACTION	97
4.203-4.8109	0.1508	3343	0.1508	3343	X-RAY DIFFRACTION	96
4.8109-6.0599	0.1643	3381	0.1643	3381	X-RAY DIFFRACTION	95
6.0599-54.0061	0.1849	3252	0.1849	3252	X-RAY DIFFRACTION	92

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	0.0133	0.0105	0.0035	0.0233	-0.0053	0.0183	0.0154	0.0608	-0.0204	-0.0892	0.0153	-0.0529	0.0052	-0.0121	0.0168	0.1925	0.0676	0.0317	0.1355	-0.0168	0.0581	79.488	37.2077	109.2782
2	0.006	0.0042	0.0057	0.0074	0.0014	0.0096	0.0202	-0.0063	0.0185	-0.0383	0.0455	-0.02	0.0113	0.0314	0.0182	0.1021	0.0049	0.0399	0.1085	-0.0262	0.1017	92.5461	41.91	129.3698
3	0.0386	0.0054	-0.0086	0.0004	0.0009	0.01	0.0144	-0.0142	-0.0144	-0.0974	-0.0174	0.0221	0.0673	0.0076	-0.0022	0.1783	0.0047	0.0038	0.0801	0.0031	0.1346	70.285	32.1167	114.0899
4	0.0028	-0.0014	-0.0009	0.0007	0.0017	0.0044	0.0442	-0.0557	0.0063	-0.0019	0.0157	0.0013	0.0244	-0.0338	0.0001	0.0839	-0.0081	-0.0074	0.1049	0.0262	0.1027	56.6515	35.4394	122.4663
5	0.0014	-0.0065	-0.0094	0.0159	0.0291	0.0542	0.0772	-0.0427	-0.0333	-0.001	0.031	-0.0231	-0.0008	-0.0419	0.0457	0.0604	-0.0106	-0.0031	0.048	0.0551	0.0976	67.0458	38.0551	127.7822
6	0.0123	0.0058	-0.0085	0.0176	0.0213	0.0345	0.0659	0.0031	-0.0041	-0.0555	-0.0162	-0.0209	-0.0455	-0.0254	0.0329	0.1035	0.0106	0.0047	0.0609	-0.0022	0.0594	68.1491	42.0581	117.6643
7	0.0065	0.0009	-0.004	0.001	-0.0003	0.0032	-0.0112	0.0091	0.0027	0.0055	0.0266	-0.0207	0.0009	0.0195	0.0001	0.2508	-0.0102	-0.0503	0.1722	0.0434	0.253	68.4143	24.4175	122.6922
8	0.0079	-0.0026	0.0169	0.0007	-0.0062	0.04	0.0459	-0.0227	0.0356	0.0801	0.0123	-0.0666	0.0184	0.0533	0.0748	0.0815	0.0081	-0.007	-0.0346	-0.1525	-0.0716	50.5159	38.1994	103.4386
9	0.0043	0.0054	-0.0043	0.0064	-0.0028	0.0092	-0.0068	0.0382	0.0028	0.028	0.0447	-0.0028	-0.0051	0.033	0.0032	0.0507	-0.0113	-0.004	0.1137	-0.0507	0.0788	64.8145	34.8283	83.0238
10	0.0016	-0.0007	-0.0007	0.0091	0.0023	0.003	0.0257	-0.0198	0.0536	0.107	-0.0328	0.0838	-0.0273	0.0074	0.0026	0.1502	0.0143	0.0284	0.0472	-0.0145	0.0977	43.4764	41.285	97.126
11	0.0063	-0.0009	0.0027	0.0013	0.0003	0.0003	0.0367	0.0325	0.0479	-0.0071	0.0007	0.0181	-0.0413	-0.0597	0	0.16	0.0295	0.0189	0.1513	0.0198	0.2144	27.2337	40.0882	90.5509
12	0.0965	0.0314	-0.0167	0.0374	0.0313	0.0559	0.0881	0.0771	0.0488	0.0768	-0.023	0.0722	0.0101	-0.0868	0.0733	0.12	0.0149	0.011	0.0928	0.0085	0.1009	38.7494	34.3466	92.7314
13	0.0011	0.0012	0.0015	0.0083	-0.0062	0.0188	0.0053	-0.0008	0.0069	-0.01	-0.0063	-0.0077	-0.0247	-0.0007	-0.0021	0.1005	0.0198	0.0164	0.0999	-0.0066	0.2779	37.0112	50.7486	92.1648
14	0.0002	-0.0005	0.001	0.005	-0.0054	0.0065	-0.0009	0.0011	0.0033	0.0086	-0.0053	-0.003	0.0026	-0.0052	0	0.1567	0.0084	-0.0913	0.1595	0.0545	0.2195	25.5781	8.1101	66.2622
15	0.0506	-0.023	-0.0545	0.0108	0.0236	0.0607	-0.0468	0.1111	-0.0818	-0.0305	0.0212	0.0604	0.0678	0.0689	-0.0157	0.0849	0.0061	-0.0725	0.123	-0.0141	0.0497	33.081	19.3174	55.3832
16	0.1684	0.0778	-0.0086	0.1273	0.0476	0.1977	0.073	0.0828	-0.001	0.0518	0.0552	0.0022	0.121	-0.0231	0.1553	0.0349	0.0092	-0.0614	0.043	-0.0119	0.0068	33.6858	13.3699	70.7531
17	0.0007	-0.0011	-0.002	0.0028	0.0042	0.0059	-0.0135	0.0071	0.0127	0.0018	-0.0203	0.0068	0.0092	-0.0077	-0	0.1376	0.0569	-0.0665	0.2798	0.1094	0.2639	22.3102	38.6495	54.8821
18	0.0094	0.0131	0.0031	0.0181	-0.0006	0.0121	-0.0095	0.0301	0.0415	0.1039	0.0433	0.0576	-0.0761	0.0234	0.0093	0.0979	0.0273	0.0167	0.0676	0.0052	0.1112	31.8978	36.2304	70.3958
19	0.0287	0.0228	0.0082	0.026	0.004	0.0252	-0.041	0.1161	0.0706	0.0238	0.0877	-0.0009	-0.0732	0.0563	0.0367	0.0767	0.0105	-0.0033	0.1162	0.006	0.0893	37.4431	31.7882	60.6685
20	0.0011	-0.0003	0.0009	0.0039	-0.0002	0.0013	0.0003	0.0004	0.0056	-0.0057	0.0024	0.0037	-0.0045	0.0045	0.0013	0.1501	0.0351	-0.0496	0.1189	0.0346	0.3688	19.3256	32.7314	66.7347
21	0.0402	0.0255	-0.0284	0.0517	0.0079	0.038	0.039	-0.0515	-0.0931	0.0775	0.0365	-0.0294	-0.028	0.016	0.0197	0.1322	0.0891	-0.0287	0.2173	0.0341	0.0697	33.4657	50.7968	50.1944
22	0.002	-0.0024	0.0047	0.0066	0.0001	0.005	0.0176	0.011	-0.0641	0.0116	0.0136	-0.0023	0.0455	0.0018	0.0108	0.1361	0.0151	-0.0152	0.0893	0.032	0.1169	28.8737	37.0086	30.7013
23	0.0327	-0.0089	0.0245	0.0085	-0.0069	0.0214	-0.0385	-0.0699	0.0116	-0.0072	-0.0106	-0.0319	0.0157	0.0298	-0.0221	0.0929	0.0174	-0.0055	0.1612	-0.0014	0.0947	35.8538	56.1844	43.0354
24	0.0065	0.0082	-0.0014	0.0069	-0.0031	0.003	-0.0002	-0.0155	0.0609	-0.0346	0.0187	-0.0042	-0.0329	0.0944	-0.0002	0.147	-0.0172	0.0161	0.1842	-0.0268	0.1853	35.622	72.5964	36.3461
25	0.0026	-0.0027	0.0014	0.0392	0.0082	0.0038	0.0313	-0.0046	-0.0209	-0.0019	0.0559	0.0122	-0.0037	-0.0057	0.0306	0.097	-0.0141	0.0274	0.1274	0.0008	0.1126	32.5983	62.7741	30.4591
26	0.0104	-0.0037	-0.0018	0.0792	0.031	0.1371	-0.0065	-0.0708	-0.0039	0.0384	0.0977	-0.0149	-0.0137	0.0068	0.1061	0.0832	0.0145	-0.005	0.1157	0.0021	0.0757	27.8998	60.93	41.0895
27	0.0007	-0.0013	-0.0002	0.0029	0.0008	0.0008	0.0189	-0.0051	-0.0228	0.0106	-0.0022	-0.0052	0.0152	0.0113	0.0002	0.1096	-0.0012	0.0256	0.2357	-0.016	0.233	45.7717	60.8801	35.6175
28	0.0091	-0.0031	0.0017	0.0037	-0.0016	0.0025	-0.0065	0.0393	0.0212	-0.0756	-0.0501	-0.0229	0.02	0.028	-0.044	0.3591	0.0835	0.0633	0.1146	0.0906	0.0745	71.1783	67.9824	107.1431
29	0.0011	0.0018	-0.0045	0.0032	-0.0075	0.0113	-0.0141	-0.0097	0.0032	-0.0529	0.0259	0.0541	-0.0184	-0.0503	-0.0001	0.1065	0.0192	-0.0109	0.0754	-0.0072	0.0916	58.0209	64.2609	126.3812
30	0.0307	-0.0325	0.0513	0.0362	-0.0477	0.0829	0.0046	0.042	0.0642	-0.0928	-0.0767	-0.0842	-0.0158	0.0241	-0.0915	0.1073	0.0128	0.0564	-0.0205	0.0503	0.0494	70.954	66.6029	119.8516
31	0.0307	0.0105	-0.0269	0.0025	-0.0052	0.0168	-0.0465	-0.0017	0.0504	-0.0352	-0.0236	-0.0082	-0.0507	0.0783	-0.039	0.1633	-0.0998	0.0593	0.1276	0.0358	0.3126	92.128	71.1022	116.742
32	0.0881	-0.0634	0.0136	0.0578	-0.0029	0.0214	-0.0432	-0.0444	0.0408	-0.0157	-0.0099	-0.1687	0.0373	0.0299	-0.0715	0.0859	-0.0161	0.0324	0.0183	0.0133	0.1427	80.9751	63.0092	121.1578
33	0.0314	0.0198	0.0176	0.0132	0.0039	0.0616	-0.0777	0.022	0.0518	-0.0476	-0.0521	-0.0269	0.0358	0.0751	-0.0797	0.1952	-0.0779	0.1149	0.1083	0.063	0.3223	85.2025	72.2437	114.2794
34	0.0079	-0.0029	-0.0039	0.0034	-0.0015	0.0039	-0.0226	-0.0138	-0.0125	0.0693	-0.0238	-0.0083	-0.0042	0.0085	-0.0508	0.5252	-0.0825	-0.1996	0.0964	0.1527	0.0816	43.2587	65.6298	104.9737
35	0.0032	0.0042	-0.0036	0.0203	-0.0023	0.0054	0.0415	0.0041	0.0041	0.1024	0.0388	-0.0009	-0.013	-0.024	0.0223	0.2151	-0.0762	0.028	0.1084	0.0086	0.1614	32.0296	70.2433	92.2868
36	0.0122	-0.0026	-0.0025	0.0089	-0.0021	0.0012	0.0141	0.0226	-0.0207	0.0414	-0.0169	0.0312	0.0046	-0.0206	0.001	0.0728	0.0069	-0.0089	0.0944	-0.0106	0.068	31.1203	73.6853	79.7247
37	0.013	-0.0037	-0.003	0.0436	-0.053	0.0715	0.0854	-0.0004	-0.0805	0.0925	0.0629	-0.0854	0.0835	0.0383	0.0836	0.3579	0.0318	-0.1844	-0.0029	0.0089	0.1956	54.3869	60.7129	96.6046
38	0.0429	0.0251	-0.0067	0.0457	0.0036	0.0036	0.1612	0.0707	-0.1029	0.041	-0.0158	-0.0729	0.1111	0.0967	0.1048	0.1475	-0.0271	-0.1752	-0.1105	-0.2305	-0.1252	54.5641	71.645	91.184
39	0.0019	-0.0004	-0.002	0.0112	0.0028	0.0037	-0.0003	-0.0051	-0.0254	0.0217	-0.002	-0.0056	-0.0111	-0.0043	-0.0288	0.337	0.0682	-0.2498	0.0985	-0.0074	0.2471	55.2174	60.331	94.9587
40	0.0322	0.0133	0.0117	0.014	0.0197	0.0387	-0.1278	-0.1559	-0.1026	0.0672	-0.0086	0.0414	0.0402	0.0241	-0.1205	0.0635	0.1174	0.0991	0.1879	0.028	0.0399	62.3533	59.9279	49.1723
41	0.0002	0.0011	-0.0013	0.0015	0.0015	0.0025	0.0045	-0.021	0.0233	0.0159	0.0029	-0.0206	-0.0159	-0.0085	-0	0.1329	0.012	0.0105	0.0791	-0.0133	0.0915	64.8946	73.9408	26.7
42	0.0017	0.0031	0.0031	0.008	0.0053	0.0079	-0.0458	-0.0851	-0.1515	0.0368	-0.0012	0.1178	0.0648	-0.065	-0.0205	-0.0523	-0.0112	0.0869	0.0724	0.0446	0.1733	58.2239	50.1504	41.0918
43	0.0192	0.01	0.011	0.005	0.0059	0.0033	-0.0417	-0.0084	-0.0911	-0.0176	-0.0051	0.0395	0.0576	-0.0184	-0.0519	0.0168	-0.0494	0.0464	-0.0059	0.0159	0.1862	63.382	41.4046	35.4438
44	0.0274	-0.018	-0.0128	0.0465	0.0062	0.0553	-0.0694	-0.0542	-0.1278	-0.0003	-0.0344	0.0488	0.0609	0.0566	-0.1024	0.0281	-0.0017	0.0559	0.1392	0.0724	0.1673	67.555	49.1787	39.0425
45	0.0272	0.0303	-0.0053	0.0444	0.0198	0.0373	-0.0553	-0.0245	-0.034	0.0415	-0.0642	0.0685	0.0903	0.0278	-0.0949	0.188	-0.063	0.1243	0.2573	0.1563	0.4458	56.6011	44.4975	43.4235
46	0.0195	0.0018	-0.0012	0.0056	0.0078	0.0149	-0.0189	0.1518	0.0322	-0.0067	0.0066	-0.0051	-0.0264	0.0112	-0.0321	0.0434	-0.1684	0.0725	0.384	-0.0576	0.1295	61.4666	30.6616	56.7189
47	0.0674	0.0237	-0.0063	0.0343	-0.0481	0.0935	-0.0073	0.1589	0.0119	0.0295	0.0691	-0.0521	-0.0874	0.0806	0.0634	-0.0114	-0.0969	0.0018	0.1887	-0.0546	0.104	59.5353	35.3721	72.4827
48	0.0048	-0.002	-0.0031	0.0008	0.0007	0.0017	0.0001	0.0006	0.0046	-0.0014	-0.0074	-0.0061	0.0037	0.0022	-0.002	0.1118	0.0868	0.0046	0.3597	-0.152	0.2662	72.023	11.3905	55.0246
49	0.028	-0.0207	0.0156	0.0145	-0.013	0.0124	0.0229	0.0071	-0.0374	0.0459	0.0376	-0.0761	0.0296	0.0496	0.0196	0.1424	0.1066	-0.0699	0.2108	-0.1953	0.2186	63.3485	5.9041	67.1223
50	0.0461	0.0114	0.0164	0.0832	-0.0317	0.0312	0.0152	0.015	0.011	0.0615	0.1995	-0.0684	0.0469	0.0618	0.201	0.0045	0.0116	-0.0613	0.2166	-0.0958	0.0564	59.1565	18.6403	70.7824
51	0.0032	0.0014	-0.0016	0.0056	-0.0043	0.0014	-0.0047	0.052	-0.0336	-0.0057	0.0253	-0.0535	0.0266	0.0309	-0.0127	0.094	0.0273	-0.0296	0.3591	-0.2715	0.1472	62.2101	15.742	59.8581

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID -1:35)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 36:67)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 68:93)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 94:119)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 120:137)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 138:190)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 191:202)
8	X-RAY DIFFRACTION	8	(CHAIN B AND RESID -2:35)
9	X-RAY DIFFRACTION	9	(CHAIN B AND RESID 36:62)
10	X-RAY DIFFRACTION	10	(CHAIN B AND RESID 63:93)
11	X-RAY DIFFRACTION	11	(CHAIN B AND RESID 94:119)
12	X-RAY DIFFRACTION	12	(CHAIN B AND RESID 120:189)
13	X-RAY DIFFRACTION	13	(CHAIN B AND RESID 190:200)
14	X-RAY DIFFRACTION	14	(CHAIN C AND RESID -2:3)
15	X-RAY DIFFRACTION	15	(CHAIN C AND RESID 4:42)
16	X-RAY DIFFRACTION	16	(CHAIN C AND RESID 43:83)
17	X-RAY DIFFRACTION	17	(CHAIN C AND RESID 84:93)
18	X-RAY DIFFRACTION	18	(CHAIN C AND RESID 94:149)
19	X-RAY DIFFRACTION	19	(CHAIN C AND RESID 150:189)
20	X-RAY DIFFRACTION	20	(CHAIN C AND RESID 190:201)
21	X-RAY DIFFRACTION	21	(CHAIN D AND RESID -1:30)
22	X-RAY DIFFRACTION	22	(CHAIN D AND RESID 31:64)
23	X-RAY DIFFRACTION	23	(CHAIN D AND RESID 65:91)
24	X-RAY DIFFRACTION	24	(CHAIN D AND RESID 92:119)
25	X-RAY DIFFRACTION	25	(CHAIN D AND RESID 120:139)
26	X-RAY DIFFRACTION	26	(CHAIN D AND RESID 140:190)
27	X-RAY DIFFRACTION	27	(CHAIN D AND RESID 191:202)
28	X-RAY DIFFRACTION	28	(CHAIN E AND RESID -1:28)
29	X-RAY DIFFRACTION	29	(CHAIN E AND RESID 29:59)
30	X-RAY DIFFRACTION	30	(CHAIN E AND RESID 60:83)
31	X-RAY DIFFRACTION	31	(CHAIN E AND RESID 84:119)
32	X-RAY DIFFRACTION	32	(CHAIN E AND RESID 120:178)
33	X-RAY DIFFRACTION	33	(CHAIN E AND RESID 179:200)
34	X-RAY DIFFRACTION	34	(CHAIN F AND RESID 1:24)
35	X-RAY DIFFRACTION	35	(CHAIN F AND RESID 25:48)
36	X-RAY DIFFRACTION	36	(CHAIN F AND RESID 49:70)
37	X-RAY DIFFRACTION	37	(CHAIN F AND RESID 71:102)
38	X-RAY DIFFRACTION	38	(CHAIN F AND RESID 103:180)
39	X-RAY DIFFRACTION	39	(CHAIN F AND RESID 181:202)
40	X-RAY DIFFRACTION	40	(CHAIN G AND RESID -1:37)
41	X-RAY DIFFRACTION	41	(CHAIN G AND RESID 38:60)
42	X-RAY DIFFRACTION	42	(CHAIN G AND RESID 61:102)
43	X-RAY DIFFRACTION	43	(CHAIN G AND RESID 103:136)
44	X-RAY DIFFRACTION	44	(CHAIN G AND RESID 137:178)
45	X-RAY DIFFRACTION	45	(CHAIN G AND RESID 179:201)
46	X-RAY DIFFRACTION	46	(CHAIN H AND RESID 1:40)
47	X-RAY DIFFRACTION	47	(CHAIN H AND RESID 41:83)
48	X-RAY DIFFRACTION	48	(CHAIN H AND RESID 84:93)
49	X-RAY DIFFRACTION	49	(CHAIN H AND RESID 94:119)
50	X-RAY DIFFRACTION	50	(CHAIN H AND RESID 120:169)
51	X-RAY DIFFRACTION	51	(CHAIN H AND RESID 170:202)

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