PDB-5mkc: Crystal structure of the RrgA Jo.In complex

ID or keywords:

Entry

Database: PDB / ID: 5mkc

Title

Crystal structure of the RrgA Jo.In complex

Components

Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

Keywords

CELL ADHESION / Bacteria / peptidoglycan / pilus adhesin / cross-links / folding / post-translational / isopeptide bond / biotechnology

Function / homology

Function and homology information

membrane => GO:0016020 / extracellular region / metal ion binding / membrane
Similarity search - Function

Biological species

Streptococcus pneumoniae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.04 Å

Authors

Bonnet, J. / Cartannaz, J. / Tourcier, G. / Contreras-Martel, C. / Kleman, J.P. / Fenel, D. / Schoehn, G. / Morlot, C. / Vernet, T. / Di Guilmi, A.M.

Funding support

France, 2items

Citation

Journal: Sci Rep / Year: 2017
Title: Autocatalytic association of proteins by covalent bond formation: a Bio Molecular Welding toolbox derived from a bacterial adhesin.
Authors: Bonnet, J. / Cartannaz, J. / Tourcier, G. / Contreras-Martel, C. / Kleman, J.P. / Morlot, C. / Vernet, T. / Di Guilmi, A.M.

History

Deposition	Dec 3, 2016	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 15, 2017	Provider: repository / Type: Initial release
Revision 1.1	Aug 30, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Nov 21, 2018	Group: Advisory / Data collection / Derived calculations Category: pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact ...pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / struct_conn / struct_conn_type
Revision 1.3	Jan 17, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _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_asym_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_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id
Revision 1.4	Jun 5, 2024	Group: Advisory / Derived calculations Category: pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact ...pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / struct_conn / struct_conn_type
Revision 1.5	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5mkc.cif.gz	532.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5mkc.ent.gz	438.1 KB	Display	PDB format
PDBx/mmJSON format	5mkc.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5mkc_validation.pdf.gz	487.8 KB	Display	wwPDB validaton report
Full document	5mkc_full_validation.pdf.gz	498.3 KB	Display
Data in XML	5mkc_validation.xml.gz	55.7 KB	Display
Data in CIF	5mkc_validation.cif.gz	79.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mk/5mkc ftp://data.pdbj.org/pub/pdb/validation_reports/mk/5mkc	HTTPS FTP

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Related structure data

Related structure data	2ww8S S: Starting model for refinement
Similar structure data	6dxn-1 4tss-d 2oq0-2 4ds3-d 4k85-2 2qil-2 1fsi-1 6pyk-d 5dut-d 5tss-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

2ww8S

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	#134 - Feb 2011 Integrin similarity (4) #166 - Oct 2013 Proteasome similarity (4) #55 - Jul 2004 DNA Ligase similarity (3)

Deposited unit

A: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

B: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

C: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

D: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

E: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

F: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

hetero molecules

159 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

hetero molecules

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

2

B: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

hetero molecules

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

3

C: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

hetero molecules

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

4

D: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

hetero molecules

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

5

E: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

hetero molecules

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

6

F: Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In)

hetero molecules

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

Unit cell

Length a, b, c (Å)	132.541, 134.571, 144.474
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	TYR	TYR	ARG	ARG	A	A	145 - 719	18 - 229
2	1	TYR	TYR	ARG	ARG	B	B	145 - 719	18 - 229
1	2	TYR	TYR	ARG	ARG	A	A	145 - 719	18 - 229
2	2	TYR	TYR	ARG	ARG	C	C	145 - 719	18 - 229
1	3	TYR	TYR	ARG	ARG	A	A	145 - 719	18 - 229
2	3	TYR	TYR	ARG	ARG	D	D	145 - 719	18 - 229
1	4	TYR	TYR	ARG	ARG	A	A	145 - 719	18 - 229
2	4	TYR	TYR	ARG	ARG	E	E	145 - 719	18 - 229
1	5	TYR	TYR	ARG	ARG	A	A	145 - 719	18 - 229
2	5	TYR	TYR	ARG	ARG	F	F	145 - 719	18 - 229
1	6	TYR	TYR	ASP	ASP	B	B	145 - 720	18 - 230
2	6	TYR	TYR	ASP	ASP	C	C	145 - 720	18 - 230
1	7	TYR	TYR	ARG	ARG	B	B	145 - 719	18 - 229
2	7	TYR	TYR	ARG	ARG	D	D	145 - 719	18 - 229
1	8	TYR	TYR	ARG	ARG	B	B	145 - 719	18 - 229
2	8	TYR	TYR	ARG	ARG	E	E	145 - 719	18 - 229
1	9	TYR	TYR	ARG	ARG	B	B	145 - 719	18 - 229
2	9	TYR	TYR	ARG	ARG	F	F	145 - 719	18 - 229
1	10	TYR	TYR	ARG	ARG	C	C	145 - 719	18 - 229
2	10	TYR	TYR	ARG	ARG	D	D	145 - 719	18 - 229
1	11	TYR	TYR	ARG	ARG	C	C	145 - 719	18 - 229
2	11	TYR	TYR	ARG	ARG	E	E	145 - 719	18 - 229
1	12	TYR	TYR	ARG	ARG	C	C	145 - 719	18 - 229
2	12	TYR	TYR	ARG	ARG	F	F	145 - 719	18 - 229
1	13	GLN	GLN	ASP	ASP	D	D	144 - 720	17 - 230
2	13	GLN	GLN	ASP	ASP	E	E	144 - 720	17 - 230
1	14	GLN	GLN	ASP	ASP	D	D	144 - 720	17 - 230
2	14	GLN	GLN	ASP	ASP	F	F	144 - 720	17 - 230
1	15	GLN	GLN	ASP	ASP	E	E	144 - 720	17 - 230
2	15	GLN	GLN	ASP	ASP	F	F	144 - 720	17 - 230

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

#1: Protein	Cell wall surface anchor family protein (Jo),Cell wall surface anchor family protein (In) Mass: 26139.760 Da / Num. of mol.: 6 / Fragment: UNP residues 580-715,UNP residues 580-715 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pneumoniae (bacteria) / Gene: ERS409372_01591, ERS515225_01161, ERS020491_02171 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): STAR or RIL References: UniProt: A0A0Y1GQ57, UniProt: A0A0U0F558, UniProt: A0A0H2UNT6*PLUS
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-NI / NICKEL (II) ION Mass: 58.693 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ni
#4: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ca
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1023 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.2252 Å³/Da / Density % sol: 40 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 1 uL of protein (23 mg/ml in 50 mM Tris pH 8.0, 150 mM NaCl) and 1 uL of reservoir (2 M ammonium sulfate, 4% isopropanol

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.8726 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Nov 22, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.8726 Å / Relative weight: 1
Reflection	Resolution: 2.04→45.91 Å / Num. obs: 153725 / % possible obs: 93.6 % / Observed criterion σ(F): -3 / Observed criterion σ(I): 3 / Redundancy: 4.6 % / B_iso Wilson estimate: 41.71 Å² / CC_1/2: 1 / R_merge(I) obs: 0.046 / Net I/av σ(I): 29.41 / Net I/σ(I): 30.6
Reflection shell	Resolution: 2.04→2.17 Å / Redundancy: 4.6 % / R_merge(I) obs: 0.549 / Mean I/σ(I) obs: 3.02 / CC_1/2: 0.883 / % possible all: 83.8

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0155	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2WW8

2ww8

Resolution: 2.04→45.9 Å / Cor.coef. F_o:F_c: 0.957 / Cor.coef. F_o:F_c free: 0.938 / SU B: 10.056 / SU ML: 0.129 / Cross valid method: THROUGHOUT / ESU R: 0.144 / ESU R Free: 0.138 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24309	3898	2.5 %	RANDOM
R_work	0.21324	-	-	-
obs	0.21401	149827	93.96 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 53.728 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.56 Å²	-0 Å²	-0 Å²
2-	-	-1.79 Å²	0 Å²
3-	-	-	3.35 Å²

Refinement step

Cycle: 1 / Resolution: 2.04→45.9 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9802	0	81	1023	10906

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.02	10082
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	9397
X-RAY DIFFRACTION	r_angle_refined_deg	1.266	1.983	13706
X-RAY DIFFRACTION	r_angle_other_deg	0.63	3	21715
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.883	5	1246
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.284	25.556	513
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.502	15	1733
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.043	15	60
X-RAY DIFFRACTION	r_chiral_restr	0.084	0.2	1538
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	11535
X-RAY DIFFRACTION	r_gen_planes_other	0	0.02	2169
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	3.679	3.165	4966
X-RAY DIFFRACTION	r_mcbond_other	3.672	3.165	4965
X-RAY DIFFRACTION	r_mcangle_it	4.949	4.726	6191
X-RAY DIFFRACTION	r_mcangle_other	4.949	4.726	6192
X-RAY DIFFRACTION	r_scbond_it	5.801	3.749	5116
X-RAY DIFFRACTION	r_scbond_other	5.163	3.681	5054
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	7.448	5.314	7416
X-RAY DIFFRACTION	r_long_range_B_refined	10.026	38.901	10838
X-RAY DIFFRACTION	r_long_range_B_other	10.033	38.277	10669
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	13100	0.08
1	2	B	13100	0.08
2	1	A	13076	0.08
2	2	C	13076	0.08
3	1	A	13396	0.07
3	2	D	13396	0.07
4	1	A	13002	0.09
4	2	E	13002	0.09
5	1	A	13048	0.08
5	2	F	13048	0.08
6	1	B	12948	0.09
6	2	C	12948	0.09
7	1	B	13018	0.08
7	2	D	13018	0.08
8	1	B	13322	0.06
8	2	E	13322	0.06
9	1	B	13154	0.07
9	2	F	13154	0.07
10	1	C	13144	0.08
10	2	D	13144	0.08
11	1	C	12984	0.08
11	2	E	12984	0.08
12	1	C	12976	0.09
12	2	F	12976	0.09
13	1	D	13174	0.09
13	2	E	13174	0.09
14	1	D	13168	0.08
14	2	F	13168	0.08
15	1	E	13206	0.08
15	2	F	13206	0.08

LS refinement shell

Resolution: 2.042→2.095 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.444	262	-
R_work	0.451	9424	-
obs	-	-	81.05 %

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	1.6182	-0.4279	0.8983	1.1603	-0.4937	2.1347	0.021	0.1006	-0.2721	-0.1365	0.0839	0.1257	0.3253	-0.141	-0.105	0.1353	-0.0476	-0.0101	0.0893	0.0415	0.1168	7.1135	1.3069	20.9477
2	2.9239	0.5616	0.0858	3.5841	1.2604	6.801	-0.014	-0.2927	0.2472	0.43	0.1281	-0.2177	-0.4368	0.5435	-0.1141	0.171	0.0164	-0.0481	0.1559	0.0557	0.2432	17.7345	18.0002	30.8825
3	2.0102	-0.9827	-0.7774	1.8957	0.9262	2.5182	-0.025	0.1193	0.1754	-0.0742	0.0348	-0.0507	-0.1949	-0.0733	-0.0098	0.1136	-0.0354	-0.0429	0.1046	0.0794	0.1521	7.2219	23.1054	17.5979
4	0.9058	-0.1502	0.0633	1.2638	0.1564	1.6287	-0.0656	0.1223	-0.0561	-0.063	0.0945	-0.1631	0.0442	0.1013	-0.0289	0.1287	-0.0319	-0.023	0.1172	0.0475	0.1258	14.4132	10.6679	19.0848
5	14.7387	-1.2528	1.8363	18.9565	-12.361	9.5625	0.1996	1.1645	-0.7145	-1.7893	-0.0785	0.8442	2.0646	0.0367	-0.1211	0.7634	-0.0425	0.1397	0.0997	-0.0984	0.3507	5.6925	-3.8536	9.8156
6	0.8668	0.7982	-0.2087	3.3187	-1.2949	1.2447	-0.1649	0.0652	-0.2938	-0.2217	0.4192	0.3984	0.1706	-0.3142	-0.2543	0.1003	0.0036	0.0418	0.1412	0.1042	0.2925	-10.0241	5.1638	31.2816
7	2.7679	0.2235	-0.5425	3.2489	-0.2973	1.7541	-0.0567	-0.465	0.2821	0.6147	0.2711	0.2143	-0.2691	0.0115	-0.2144	0.3198	0.1497	0.1354	0.1717	0.0616	0.1745	-5.5086	16.2432	45.3671
8	24.5116	17.3968	-25.9507	22.8512	1.4549	65.0764	0.9864	-0.8967	-0.7884	1.419	-0.3387	-1.3265	0.2892	1.4913	-0.6478	0.4176	0.4341	0.0883	0.7149	0.1288	0.3957	-27.0796	4.0314	51.5239
9	1.7212	0.2851	0.6696	2.1341	-0.2478	1.4669	-0.1266	-0.2386	-0.0233	0.4892	0.3798	0.5175	-0.2344	-0.3436	-0.2532	0.1839	0.1741	0.1895	0.1815	0.1762	0.2051	-12.8039	8.7306	47.7258
10	5.2816	2.017	1.3019	5.7609	-0.4454	4.3963	-0.2227	-0.1959	0.4584	0.536	0.3348	0.4539	-0.4583	-0.0656	-0.1121	0.1706	0.1314	0.1139	0.1458	0.1275	0.2165	-10.036	17.6738	38.1068
11	1.7604	-0.5281	-0.2497	3.212	-0.0336	1.37	-0.0296	0.1042	-0.3062	-0.1982	0.1415	0.6135	0.0353	-0.2611	-0.1119	0.0766	-0.0153	-0.0503	0.0967	0.078	0.2101	3.1213	-9.2299	37.8145
12	2.4488	1.6468	1.2408	12.7721	2.1071	3.3862	0.1652	-0.3737	0.2457	1.0404	-0.2837	-0.073	-0.2131	-0.015	0.1185	0.2143	0.0393	0.0122	0.2228	0.0341	0.1187	16.1962	-0.632	49.6491
13	0.8634	0.9191	-0.2604	6.757	-1.7342	1.8532	-0.1317	0.0618	0.0073	-0.1354	0.0122	-0.5277	0.0223	0.1836	0.1196	0.103	-0.0021	-0.029	0.1464	0.0343	0.1453	26.0425	-8.5939	38.2362
14	1.419	4.3154	0.8399	18.5888	0.2914	1.5204	0.1226	-0.1526	0.0634	0.8501	-0.1876	0.1106	-0.0446	-0.1529	0.0649	0.1427	0.0022	-0.0285	0.2128	0.0363	0.0853	20.7137	-14.3441	48.4371
15	1.594	0.1727	-0.1283	2.4839	-0.376	1.0889	-0.0285	-0.0936	-0.092	0.2396	0.1268	0.2322	-0.0025	-0.0906	-0.0983	0.1753	0.0402	-0.0278	0.1592	0.102	0.1848	9.5328	-10.6774	44.7111
16	6.4558	-4.4509	0.4466	13.4879	-3.2955	6.9173	-0.134	-0.5349	0.1262	0.7386	-0.04	-0.3974	-0.0847	0.3315	0.1739	0.1414	-0.0851	0.0508	0.2072	-0.054	0.1136	44.9272	42.7938	2.953
17	5.1475	-0.933	-0.4457	2.612	-0.275	1.3334	0.0918	-0.3986	-0.3567	0.224	-0.0899	-0.0327	0.0614	0.1756	-0.0019	0.1549	-0.046	0.0166	0.1618	0.0152	0.091	48.0125	32.7458	-4.7848
18	8.3687	-0.3623	0.6901	3.1385	-0.6439	2.4984	-0.0706	0.2899	0.6184	-0.1234	0.0651	0.3925	-0.3036	-0.3234	0.0055	0.231	0.0296	0.0669	0.115	0.0209	0.1554	37.4608	45.1038	-17.9875
19	3.2235	1.2042	0.6257	2.069	0.4802	1.2655	-0.0092	0.2932	0.0602	-0.1835	0.0561	-0.0095	-0.0375	0.0512	-0.0469	0.1701	0.0223	0.0384	0.1274	0.0301	0.0537	48.6416	36.1429	-25.4213
20	2.8512	0.2665	0.5699	1.2957	-0.0508	1.473	0.0969	-0.0294	0.3137	0.0193	-0.0898	-0.0428	-0.1589	0.0534	-0.0071	0.1524	-0.0173	0.0619	0.1195	0.0122	0.1126	48.0966	42.3685	-11.4515
21	5.0349	3.1752	-0.5875	5.5396	-0.2051	4.5516	0.161	-0.4416	-0.593	0.4517	0.0028	-0.4719	0.174	0.3453	-0.1638	0.1888	-0.0459	0.0299	0.1383	-0.0051	0.1164	25.5788	23.4827	8.5541
22	12.2366	-1.6721	3.3453	11.6724	-7.3392	16.884	-0.0329	-0.4174	-0.9817	0.3235	0.0476	-1.1108	0.9203	0.6209	-0.0148	0.2125	-0.0655	-0.0823	0.2479	0.0087	0.235	42.5339	26.1006	15.4344
23	2.4265	0.3354	0.0459	2.7944	-0.5512	2.4963	0.1964	0.0529	0.1793	0.1044	-0.0442	0.2205	-0.2335	-0.0542	-0.1522	0.1761	-0.0375	0.1134	0.1748	-0.0256	0.1678	28.5912	37.2815	4.0437
24	1.3713	0.0701	-0.1134	2.2256	-0.607	2.5226	0.3141	-0.1949	0.379	0.4558	-0.0686	0.2062	-0.4966	0.0139	-0.2455	0.2487	-0.0632	0.2011	0.0552	-0.0864	0.2169	25.9043	50.5664	9.2042
25	1.5549	0.4834	-0.3024	2.1125	-1.4864	3.2935	0.3568	-0.2026	0.2139	0.3237	-0.0599	0.3548	-0.1631	-0.269	-0.2969	0.2055	-0.0616	0.148	0.1656	-0.0631	0.1558	23.467	38.2014	11.2594
26	1.8239	0.799	-1.1102	2.3014	-2.0349	3.8963	-0.0097	-0.3213	-0.2481	0.1829	-0.1703	-0.2588	0.218	0.3801	0.18	0.1949	0.0022	-0.0015	0.1755	0.0157	0.1042	37.4315	18.1332	-6.0648
27	2.4509	-0.1197	-0.0426	7.1735	0.2409	2.8242	-0.0324	0.4272	0.4791	-0.7312	0.0298	0.5046	-0.1415	-0.5831	0.0025	0.1048	-0.0337	-0.0388	0.2929	0.0497	0.1511	19.271	27.5079	-18.8322
28	21.2618	4.7441	-7.5683	5.4711	-0.3504	9.111	-0.1327	0.561	-0.349	-0.1429	0.018	0.2943	0.4934	-0.563	0.1147	0.3336	-0.0231	0.02	0.0737	0.027	0.1954	25.4802	2.2345	-6.0893
29	2.0091	-0.2257	-0.7098	1.1388	-0.3537	1.7495	-0.0796	0.198	-0.1738	-0.1416	0.068	0.0877	0.3309	-0.2035	0.0116	0.1243	-0.0813	0.0114	0.1403	-0.0031	0.0664	21.4406	14.9835	-9.4465
30	5.7815	-3.1136	2.5862	6.6495	-4.2772	9.8017	0.0738	0.2066	-0.2201	-0.474	0.0312	0.3568	0.4224	-0.5534	-0.105	0.1775	-0.094	0.0689	0.1412	-0.0344	0.1609	30.7882	17.6022	-17.2258

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	145 - 210
2	X-RAY DIFFRACTION	2	A	211 - 604
3	X-RAY DIFFRACTION	3	A	605 - 657
4	X-RAY DIFFRACTION	4	A	658 - 716
5	X-RAY DIFFRACTION	5	A	717 - 721
6	X-RAY DIFFRACTION	6	B	145 - 208
7	X-RAY DIFFRACTION	7	B	209 - 609
8	X-RAY DIFFRACTION	8	B	610 - 615
9	X-RAY DIFFRACTION	9	B	616 - 694
10	X-RAY DIFFRACTION	10	B	695 - 720
11	X-RAY DIFFRACTION	11	C	145 - 213
12	X-RAY DIFFRACTION	12	C	214 - 606
13	X-RAY DIFFRACTION	13	C	607 - 648
14	X-RAY DIFFRACTION	14	C	649 - 665
15	X-RAY DIFFRACTION	15	C	666 - 720
16	X-RAY DIFFRACTION	16	D	144 - 162
17	X-RAY DIFFRACTION	17	D	163 - 209
18	X-RAY DIFFRACTION	18	D	210 - 606
19	X-RAY DIFFRACTION	19	D	607 - 659
20	X-RAY DIFFRACTION	20	D	660 - 720
21	X-RAY DIFFRACTION	21	E	144 - 162
22	X-RAY DIFFRACTION	22	E	163 - 172
23	X-RAY DIFFRACTION	23	E	173 - 590
24	X-RAY DIFFRACTION	24	E	591 - 657
25	X-RAY DIFFRACTION	25	E	658 - 720
26	X-RAY DIFFRACTION	26	F	144 - 209
27	X-RAY DIFFRACTION	27	F	210 - 602
28	X-RAY DIFFRACTION	28	F	603 - 615
29	X-RAY DIFFRACTION	29	F	616 - 703
30	X-RAY DIFFRACTION	30	F	704 - 720

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