PDB-7zaz: macrocyclase OphP with ZPP

ID or keywords:

Entry

Database: PDB / ID: 7zaz

Title

macrocyclase OphP with ZPP

Components

Prolyl endopeptidase

Keywords

HYDROLASE / macrocyclase for omphalotin A biosynthesis

Function / homology

Z-PRO-PROLINAL / BICARBONATE ION / PHOSPHATE ION / N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL

Function and homology information

Biological species

Omphalotus olearius (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Song, H. / Naismith, J.H.

Funding support

United Kingdom, 1items

Citation

Journal: Biorxiv / Year: 2022
Title: Molecular basis for the enzymatic macrocyclization of multiply backbone N-methylated peptides
Authors: Matabaro, E. / Song, H. / Gherlone, F. / Sonderegger, L. / Giltrap, A. / Liver, S. / Gossert, A. / Kunzler, M. / Naismith, J.H.

History

Deposition	Mar 23, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 6, 2022	Provider: repository / Type: Initial release
Revision 1.1	Jan 25, 2023	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.2	Feb 7, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_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 1.3	Nov 6, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7zaz.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb7zaz.ent.gz		Display	PDB format
PDBx/mmJSON format	7zaz.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7zaz_validation.pdf.gz	1.6 MB	Display	wwPDB validaton report
Full document	7zaz_full_validation.pdf.gz	1.6 MB	Display
Data in XML	7zaz_validation.xml.gz	110.3 KB	Display
Data in CIF	7zaz_validation.cif.gz	157.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/za/7zaz ftp://data.pdbj.org/pub/pdb/validation_reports/za/7zaz	HTTPS FTP

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Related structure data

Related structure data	7zb0C 7zb1C 7zb2C 5n4cS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #49 - Jan 2004 Carbonic Anhydrase similarity (1) #59 - Nov 2004 Photosystem II similarity (1)

Deposited unit

AAA: Prolyl endopeptidase

BBB: Prolyl endopeptidase

CCC: Prolyl endopeptidase

DDD: Prolyl endopeptidase

hetero molecules

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

1

AAA: Prolyl endopeptidase

hetero molecules

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

2

BBB: Prolyl endopeptidase

hetero molecules

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

3

CCC: Prolyl endopeptidase

hetero molecules

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

4

DDD: Prolyl endopeptidase

hetero molecules

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

Unit cell

Length a, b, c (Å)	69.680, 102.650, 110.270
Angle α, β, γ (deg.)	116.230, 101.090, 92.180
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	AAA
2	1	BBB
3	2	AAA
4	2	CCC
5	3	AAA
6	3	DDD
7	4	BBB
8	4	CCC
9	5	BBB
10	5	DDD
11	6	CCC
12	6	DDD

NCS domain segments:

Dom-ID	Component-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	1	GLY	GLY	THR	THR	AAA	A	5 - 731	5 - 731
2	1	1	GLY	GLY	THR	THR	BBB	B	5 - 731	5 - 731
3	2	2	TRP	TRP	GLN	GLN	AAA	A	6 - 730	6 - 730
4	2	2	TRP	TRP	GLN	GLN	CCC	C	6 - 730	6 - 730
5	3	3	TRP	TRP	THR	THR	AAA	A	6 - 731	6 - 731
6	3	3	TRP	TRP	THR	THR	DDD	D	6 - 731	6 - 731
7	4	4	TRP	TRP	GLN	GLN	BBB	B	6 - 730	6 - 730
8	4	4	TRP	TRP	GLN	GLN	CCC	C	6 - 730	6 - 730
9	5	5	TRP	TRP	THR	THR	BBB	B	6 - 731	6 - 731
10	5	5	TRP	TRP	THR	THR	DDD	D	6 - 731	6 - 731
11	6	6	TRP	TRP	GLN	GLN	CCC	C	6 - 730	6 - 730
12	6	6	TRP	TRP	GLN	GLN	DDD	D	6 - 730	6 - 730

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12

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Protein , 1 types, 4 molecules AAABBBCCCDDD

#1: Protein	Prolyl endopeptidase / macrocyclase / OphP Mass: 84461.562 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Omphalotus olearius (fungus) / Production host: Komagataella pastoris (fungus) / Strain (production host): GS115

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Non-polymers , 8 types, 1372 molecules

#2: Chemical	ChemComp-ZPR / N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL / Z-PRO-PROLINAL Type: peptide-like, Peptide-like / Class: Inhibitor / Mass: 330.378 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₈H₂₂N₂O₄ / Feature type: SUBJECT OF INVESTIGATION / References: Z-PRO-PROLINAL
#3: Chemical	ChemComp-DMS / DIMETHYL SULFOXIDE Mass: 78.133 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₆OS / Comment: DMSO, precipitant*YM
#4: Chemical	... ChemComp-BCT / BICARBONATE ION Mass: 61.017 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: CHO₃
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: PO₄
#8: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#9: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1328 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
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: 2.03 Å³/Da / Density % sol: 39.55 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.2 M sodium acetate, 0.1 M Bis-Tris propane (pH 6.0-6.5) and 28% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763 Å
Detector	Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Mar 5, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9763 Å / Relative weight: 1
Reflection	Resolution: 2→67.799 Å / Num. obs: 175661 / % possible obs: 97.6 % / Redundancy: 3.5 % / CC_1/2: 1 / R_merge(I) obs: 0.115 / R_rim(I) all: 0.136 / Net I/σ(I): 14.3
Reflection shell	Resolution: 2→2.03 Å / R_merge(I) obs: 1.099 / Mean I/σ(I) obs: 1.099 / Num. unique obs: 8274 / CC_1/2: 0.58 / R_rim(I) all: 1.308 / % possible all: 92.3

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
DIALS		data reduction
DIALS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5N4C

5n4c

Resolution: 2→67.799 Å / Cor.coef. F_o:F_c: 0.953 / Cor.coef. F_o:F_c free: 0.932 / SU B: 15.349 / SU ML: 0.2 / Cross valid method: FREE R-VALUE / ESU R: 0.254 / ESU R Free: 0.192
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2452	8559	4.874 %
R_work	0.209	167043	-
all	0.211	-	-
obs	-	175602	97.544 %

Solvent computation

Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 34.309 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.623 Å²	-0.622 Å²	-0.449 Å²
2-	-	-0.312 Å²	-0.92 Å²
3-	-	-	1.322 Å²

Refinement step

Cycle: LAST / Resolution: 2→67.799 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22761	0	257	1328	24346

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.013	23692
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	21321
X-RAY DIFFRACTION	r_angle_refined_deg	1.317	1.653	32090
X-RAY DIFFRACTION	r_angle_other_deg	1.184	1.583	49232
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.896	5	2837
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	29.55	21.928	1302
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.503	15	3757
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.397	15	149
X-RAY DIFFRACTION	r_chiral_restr	0.056	0.2	2947
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	26921
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	5725
X-RAY DIFFRACTION	r_nbd_refined	0.187	0.2	4192
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.17	0.2	20641
X-RAY DIFFRACTION	r_nbtor_refined	0.164	0.2	11228
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.074	0.2	10994
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.132	0.2	1290
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.06	0.2	3
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.224	0.2	87
X-RAY DIFFRACTION	r_nbd_other	0.232	0.2	300
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.174	0.2	34
X-RAY DIFFRACTION	r_mcbond_it	1.563	1.962	11369
X-RAY DIFFRACTION	r_mcbond_other	1.562	1.962	11368
X-RAY DIFFRACTION	r_mcangle_it	2.474	2.936	14199
X-RAY DIFFRACTION	r_mcangle_other	2.474	2.937	14200
X-RAY DIFFRACTION	r_scbond_it	2.019	2.22	12323
X-RAY DIFFRACTION	r_scbond_other	2.019	2.22	12324
X-RAY DIFFRACTION	r_scangle_it	3.122	3.237	17891
X-RAY DIFFRACTION	r_scangle_other	3.122	3.237	17892
X-RAY DIFFRACTION	r_lrange_it	5.741	23.368	25991
X-RAY DIFFRACTION	r_lrange_other	5.741	23.369	25992
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.079	0.05	23084
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.078	0.05	22676
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.087	0.05	23398
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.073	0.05	22706
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.076	0.05	23002
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.073	0.05	22737

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	AAA	X-RAY DIFFRACTION	Local ncs	0.07933	0.0501
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.07933	0.0501
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.07759	0.05009
2	4	CCC	X-RAY DIFFRACTION	Local ncs	0.07759	0.05009
3	5	AAA	X-RAY DIFFRACTION	Local ncs	0.08653	0.0501
3	6	DDD	X-RAY DIFFRACTION	Local ncs	0.08653	0.0501
4	7	BBB	X-RAY DIFFRACTION	Local ncs	0.07267	0.0501
4	8	CCC	X-RAY DIFFRACTION	Local ncs	0.07267	0.0501
5	9	BBB	X-RAY DIFFRACTION	Local ncs	0.07559	0.0501
5	10	DDD	X-RAY DIFFRACTION	Local ncs	0.07559	0.0501
6	11	CCC	X-RAY DIFFRACTION	Local ncs	0.07335	0.05009
6	12	DDD	X-RAY DIFFRACTION	Local ncs	0.07335	0.05009

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 (%)
2-2.052	0.329	648	0.334	11891	X-RAY DIFFRACTION	94.1578
2.052-2.108	0.365	623	0.352	11959	X-RAY DIFFRACTION	96.9786
2.108-2.169	0.305	559	0.291	11612	X-RAY DIFFRACTION	96.3887
2.169-2.236	0.296	565	0.276	11335	X-RAY DIFFRACTION	97.1508
2.236-2.309	0.326	574	0.287	10994	X-RAY DIFFRACTION	97.4558
2.309-2.39	0.299	540	0.249	10715	X-RAY DIFFRACTION	97.5219
2.39-2.48	0.304	551	0.241	10254	X-RAY DIFFRACTION	97.7563
2.48-2.582	0.271	534	0.229	9937	X-RAY DIFFRACTION	97.9056
2.582-2.696	0.27	463	0.229	9533	X-RAY DIFFRACTION	97.9616
2.696-2.828	0.268	460	0.21	9060	X-RAY DIFFRACTION	97.3216
2.828-2.981	0.256	482	0.205	8626	X-RAY DIFFRACTION	97.8829
2.981-3.161	0.231	407	0.197	8203	X-RAY DIFFRACTION	98.254
3.161-3.379	0.213	370	0.187	7791	X-RAY DIFFRACTION	98.6462
3.379-3.65	0.226	349	0.185	7270	X-RAY DIFFRACTION	98.8582
3.65-3.997	0.216	330	0.176	6649	X-RAY DIFFRACTION	99.021
3.997-4.468	0.184	304	0.153	6054	X-RAY DIFFRACTION	99.1269
4.468-5.158	0.197	258	0.153	5349	X-RAY DIFFRACTION	99.0111
5.158-6.312	0.224	262	0.184	4458	X-RAY DIFFRACTION	98.7861
6.312-8.908	0.207	169	0.175	3468	X-RAY DIFFRACTION	98.9122
8.908-67.799	0.185	111	0.188	1886	X-RAY DIFFRACTION	98.0363

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	1.6146	-1.3469	0.1158	7.6531	2.1272	3.1134	0.1422	0.0585	-0.095	-0.3218	-0.2174	0.2919	-0.097	-0.3426	0.0752	0.0409	-0.0444	-0.0115	0.2144	0.0163	0.1901	-2.7974	-65.051	50.2191
2	2.336	-0.134	0.9315	3.0976	1.1461	4.6926	0.0692	0.1949	0.3203	-0.417	-0.2149	0.0842	-0.753	-0.2246	0.1457	0.1642	0.0366	0.0098	0.1923	0.001	0.2687	3.5796	-51.6932	49.8692
3	3.443	-0.8697	-2.0917	0.6612	0.3489	1.3585	0.2511	0.1754	0.3206	-0.0037	-0.1041	-0.0865	-0.2063	-0.0808	-0.147	0.1251	-0.0521	0.0031	0.1073	-0.0622	0.3001	34.8074	-45.0973	60.2575
4	1.8979	0.532	0.7592	1.6124	1.0407	1.9055	-0.0313	0.0324	0.2098	-0.1258	-0.0267	0.0342	-0.1303	-0.0774	0.058	0.0385	-0.0296	0.0354	0.0545	-0.0239	0.2804	38.7557	-49.7245	43.2172
5	0.9564	-0.048	-0.1947	0.4108	0.0959	0.5285	0.0182	-0.0333	-0.0349	0.0239	0.0086	-0.0679	0.0092	0.0245	-0.0268	0.0141	-0.0209	-0.0011	0.0422	-0.0385	0.2464	27.7896	-67.1222	57.6367
6	3.2817	0.7766	-2.944	2.2448	-2.3057	8.5508	-0.0441	0.1116	0.0761	-0.1098	0.1241	-0.0021	0.1144	0.0617	-0.08	0.1019	-0.0482	-0.0097	0.0626	-0.0186	0.1934	16.9183	-46.8679	63.7138
7	1.9281	0.2947	0.8584	0.2756	0.4154	4.8303	0.0327	0.2685	0.3132	-0.1087	0.0734	-0.0698	-0.6023	0.4316	-0.1062	0.1849	-0.0492	0.0488	0.0683	-0.0161	0.3167	34.0775	-79.4089	3.8668
8	1.8023	0.2159	-0.1333	1.8596	0.4374	2.2931	0.1451	0.1898	0.1747	-0.0987	-0.1437	-0.08	-0.2538	-0.0538	-0.0014	0.073	0.0025	-0.0122	0.2086	-0.0254	0.315	-4.4202	-81.3106	-0.4474
9	1.5729	-0.3349	0.1119	2.2279	-0.1045	0.7679	0.0114	-0.0032	0.1297	-0.0645	-0.0294	0.0808	-0.0244	-0.1694	0.018	0.0621	-0.058	0.0203	0.1173	-0.067	0.2151	2.2559	-78.5535	24.7733
10	1.3519	-0.3748	0.3883	0.8671	-0.7439	3.7423	0.0767	-0.0155	-0.1513	0.0101	-0.0358	0.0992	0.3005	-0.2192	-0.0409	0.1055	-0.1069	-0.0057	0.1231	-0.0508	0.2935	-5.1269	-101.0284	12.0111
11	0.8277	-0.0432	-0.267	1.0409	0.3753	1.2551	0.022	0.0875	0.0289	-0.0148	-0.0322	0.0391	0.0182	-0.0626	0.0103	0.009	-0.0098	0.0223	0.0301	-0.0446	0.2243	24.1116	-98.7888	7.6273
12	1.516	0.5633	0.9826	1.0286	0.6565	3.9779	0.0274	0.2484	0.2326	-0.0667	-0.0126	0.0562	-0.2399	-0.1116	-0.0148	0.1017	-0.0158	0.0567	0.1007	0.0153	0.2451	28.2795	-85.88	-1.4715
13	3.3954	-0.8922	-0.4074	0.5766	0.2252	0.1936	-0.0199	-0.6975	-0.326	0.0502	0.0535	0.1299	0.0421	-0.0574	-0.0336	0.1022	-0.0418	0.0181	0.3497	0.0293	0.2687	25.6091	-72.0262	-32.7913
14	1.2043	0.1912	-0.5864	1.2055	1.6198	3.2023	-0.0509	-0.173	-0.0746	0.2971	0.0103	-0.0263	0.337	0.0687	0.0407	0.1774	0	-0.0306	0.0717	-0.0167	0.2977	58.3809	-76.5743	-25.9947
15	1.944	-0.3188	-0.0691	1.8501	-0.2275	0.9971	-0.0457	-0.178	0.0771	0.1896	0.0148	-0.1204	0.0646	0.0396	0.0309	0.0385	-0.0215	0.008	0.0914	-0.0931	0.2567	54.3183	-53.9638	-17.3971
16	1.453	0.0994	0.3979	0.6872	0.3531	0.4422	0.0023	0.1387	0.0748	-0.0947	-0.019	-0.0585	-0.0593	0.0146	0.0167	0.0375	-0.0362	0.0307	0.0881	-0.0357	0.2204	52.783	-59.8238	-46.1063
17	3.1087	0.3748	-0.2463	1.9092	0.1835	1.3956	0.0618	-0.2756	0.2172	0.0053	-0.1021	0.067	-0.0619	-0.1157	0.0404	0.0079	-0.0129	-0.0095	0.1229	-0.0778	0.2194	28.4664	-56.4325	-41.1655
18	3.1959	-1.305	-0.3214	1.4023	0.2027	0.4246	-0.0694	-0.5054	-0.3707	0.1489	0.1019	0.0279	0.0351	0.0272	-0.0325	0.0349	-0.046	0.0124	0.2052	-0.0057	0.2808	24.23	-71.4047	-38.5976
19	1.1077	-0.3541	0.2379	1.0236	-0.7518	4.2397	0.0779	-0.0185	-0.2017	-0.1081	-0.0216	0.0036	0.4396	0.3346	-0.0563	0.0659	0.0091	-0.0144	0.0897	-0.0746	0.2292	55.6806	-43.0364	6.0536
20	2.7663	0.277	0.6654	0.2629	-0.2381	0.9327	0.1477	-0.2195	-0.2472	0.0852	-0.0746	-0.0479	0.1359	-0.0038	-0.0731	0.1342	-0.0584	-0.0059	0.0847	-0.0697	0.2743	26.8839	-36.4381	25.8991
21	6.1763	-2.5561	0.1993	2.8603	0.4154	2.3766	-0.0677	-0.2326	-0.2151	0.2199	0.1274	0.0111	0.1275	-0.0234	-0.0597	0.1109	-0.0652	-0.0075	0.0666	0.0155	0.1378	13.7121	-43.8175	22.831
22	2.1677	0.5142	-2.2157	0.8567	-0.5022	2.7832	0.0115	-0.064	-0.149	0.1084	0.002	-0.0941	0.1525	0.0829	-0.0136	0.1073	-0.0358	-0.0294	0.0491	-0.0541	0.2725	18.9851	-54.7246	5.8817
23	1.5418	0.2024	0.5027	2.2503	-0.0525	1.0975	0.0106	0.1804	-0.2062	-0.1629	0.0096	0.0835	0.1004	-0.134	-0.0202	0.0359	-0.0404	-0.0006	0.1058	-0.074	0.215	15.8796	-41.9689	-10.92
24	0.8897	0.0474	0.0959	0.3078	0.0199	0.4583	0.0166	-0.0781	-0.0169	0.0248	-0.0018	0.0276	0.0121	-0.0081	-0.0148	0.0199	-0.0234	0.0108	0.0441	-0.0531	0.2104	31.2821	-26.2512	8.825

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	AAA	5 - 29
2	X-RAY DIFFRACTION	2	ALL	AAA	30 - 68
3	X-RAY DIFFRACTION	3	ALL	AAA	69 - 111
4	X-RAY DIFFRACTION	4	ALL	AAA	112 - 228
5	X-RAY DIFFRACTION	5	ALL	AAA	229 - 697
6	X-RAY DIFFRACTION	6	ALL	AAA	698 - 731
7	X-RAY DIFFRACTION	7	ALL	BBB	5 - 77
8	X-RAY DIFFRACTION	8	ALL	BBB	78 - 164
9	X-RAY DIFFRACTION	9	ALL	BBB	165 - 347
10	X-RAY DIFFRACTION	10	ALL	BBB	348 - 456
11	X-RAY DIFFRACTION	11	ALL	BBB	457 - 651
12	X-RAY DIFFRACTION	12	ALL	BBB	652 - 731
13	X-RAY DIFFRACTION	13	ALL	CCC	6 - 92
14	X-RAY DIFFRACTION	14	ALL	CCC	93 - 205
15	X-RAY DIFFRACTION	15	ALL	CCC	206 - 330
16	X-RAY DIFFRACTION	16	ALL	CCC	331 - 538
17	X-RAY DIFFRACTION	17	ALL	CCC	539 - 641
18	X-RAY DIFFRACTION	18	ALL	CCC	642 - 730
19	X-RAY DIFFRACTION	19	ALL	DDD	6 - 56
20	X-RAY DIFFRACTION	20	ALL	DDD	57 - 106
21	X-RAY DIFFRACTION	21	ALL	DDD	107 - 149
22	X-RAY DIFFRACTION	22	ALL	DDD	150 - 262
23	X-RAY DIFFRACTION	23	ALL	DDD	263 - 336
24	X-RAY DIFFRACTION	24	ALL	DDD	337 - 731

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