PDB-6jrg: Crystal structure of ZmMoc1 H253A mutant in complex with Holliday...

ID or keywords:

Entry

Database: PDB / ID: 6jrg

Title

Crystal structure of ZmMoc1 H253A mutant in complex with Holliday junction

Components

DNA (32-MER)
DNA (33-MER)
Monokaryotic chloroplast 1

Keywords

DNA BINDING PROTEIN/DNA / Holliday junction resolvase-DNA complex /

DNA BINDING PROTEIN / DNA BINDING PROTEIN-DNA complex

Function / homology

Holliday junction resolvase MOC1-like / crossover junction DNA endonuclease activity /

DNA / DNA (> 10) / Holliday junction resolvase MOC1, chloroplastic

Function and homology information

Biological species

Zea mays (maize)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.005 Å

Authors

Lin, Z. / Lin, H. / Zhang, D. / Yuan, C.

Citation

Journal: Nat.Chem.Biol. / Year: 2019
Title: Structural basis of sequence-specific Holliday junction cleavage by MOC1.
Authors: Lin, H. / Zhang, D. / Zuo, K. / Yuan, C. / Li, J. / Huang, M. / Lin, Z.

History

Deposition	Apr 3, 2019	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Oct 23, 2019	Provider: repository / Type: Initial release
Revision 1.1	Oct 30, 2019	Group: Data collection / Database references / Category: citation / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Dec 4, 2019	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3	Nov 22, 2023	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 / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _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_asym_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_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_conn.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6jrg.cif.gz	225.2 KB	Display	PDBx/mmCIF format
PDB format	pdb6jrg.ent.gz	176.6 KB	Display	PDB format
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Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jr/6jrg ftp://data.pdbj.org/pub/pdb/validation_reports/jr/6jrg	HTTPS FTP

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Related structure data

Related structure data	6is8C 6is9SC 6jrfC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3lf1-d 5cmb-d 3e44-d 5ejd-8 3g3k-d 5bk9-d 1xhu-1 5d84-1 2ess-1 23036 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	#67 - Jul 2005 TATA-Binding Protein similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #253 - Jan 2021 Expressome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #84 - Dec 2006 Transposase similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #227 - Nov 2018 Telomerase similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #135 - Mar 2011 Integrase similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #125 - May 2010 Parvoviruses similarity (1) #131 - Nov 2010 Inteins similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #23 - Nov 2001 DNA similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#67 - Jul 2005
TATA-Binding Protein
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Thymine Dimers
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TAL Effectors
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similarity (1)
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Deposited unit

A: Monokaryotic chloroplast 1

B: Monokaryotic chloroplast 1

C: DNA (33-MER)

D: DNA (32-MER)

hetero molecules

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

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	53.572, 77.841, 63.854
Angle α, β, γ (deg.)	90.00, 97.93, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Monokaryotic chloroplast 1 Mass: 18645.277 Da / Num. of mol.: 2 / Mutation: H253A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Zea mays (maize) / Gene: Moc1, 100192759, ZEAMMB73_Zm00001d040409 / Plasmid: pGEX-6P-1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: B4FCI7
#2: DNA chain	DNA (33-MER) Mass: 10121.506 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA chain	DNA (32-MER) Mass: 10152.517 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 309 / 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: 2.39 Å³/Da / Density % sol: 48.63 %
Crystal grow	Temperature: 298 K / Method: evaporation / pH: 7.5 / Details: 0.1 M HEPES pH 7.5, 37.5% Polyethylene glycol 400

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SSRF

/ Beamline: BL18U1 / Wavelength: 0.978 Å

Detector

Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Dec 2, 2018

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.978 Å / Relative weight: 1

Reflection

Resolution: 2→50 Å / Num. obs: 34594 / % possible obs: 99.2 % / Redundancy: 6.4 % / R_merge(I) obs: 0.078 / R_pim(I) all: 0.033 / R_rim(I) all: 0.084 / Χ²: 0.888 / Net I/σ(I): 7.7

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2-2.03	4.6	0.492	1663	0.822	0.242	0.55	0.781	96.4
2.03-2.07	5.1	0.433	1681	0.888	0.204	0.48	0.827	98
2.07-2.11	5.4	0.396	1707	0.906	0.181	0.437	0.805	98.3
2.11-2.15	5.6	0.345	1719	0.926	0.156	0.38	0.86	98
2.15-2.2	6	0.327	1717	0.942	0.143	0.358	0.878	99.4
2.2-2.25	6.5	0.419	1702	0.922	0.176	0.455	1.745	99
2.25-2.31	6.9	0.252	1736	0.972	0.103	0.273	0.853	99
2.31-2.37	6.9	0.207	1717	0.981	0.084	0.223	0.862	99.2
2.37-2.44	6.9	0.185	1737	0.984	0.075	0.2	0.882	99.4
2.44-2.52	6.9	0.164	1709	0.985	0.067	0.177	0.905	99.5
2.52-2.61	6.8	0.14	1734	0.988	0.058	0.152	0.898	99.5
2.61-2.71	6.5	0.122	1739	0.989	0.051	0.132	0.884	99.6
2.71-2.84	6.3	0.106	1732	0.991	0.045	0.115	0.895	99.6
2.84-2.99	6.8	0.09	1758	0.993	0.037	0.097	0.904	99.7
2.99-3.17	7.1	0.075	1740	0.995	0.03	0.081	0.874	99.9
3.17-3.42	7	0.065	1729	0.995	0.026	0.07	0.845	99.8
3.42-3.76	6.7	0.058	1762	0.996	0.024	0.063	0.807	99.9
3.76-4.31	6.1	0.053	1753	0.995	0.023	0.058	0.761	99.9
4.31-5.43	7	0.053	1758	0.996	0.022	0.058	0.734	100
5.43-50	6.3	0.053	1801	0.995	0.023	0.058	0.714	99.5

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Processing

Software

Name	Version	Classification
PHENIX	(1.14_3260: ???)	refinement
HKL-2000		data scaling
PDB_EXTRACT	3.25	data extraction
HKL-2000		data reduction
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6IS9

6is9

Resolution: 2.005→34.25 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 22.95

	R_factor	Num. reflection	% reflection
R_free	0.2315	1651	4.87 %
R_work	0.1856	-	-
obs	0.1878	33891	97.16 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.005→34.25 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	2478	1324	2	309	4113

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	4091
X-RAY DIFFRACTION	f_angle_d	0.836	5844
X-RAY DIFFRACTION	f_dihedral_angle_d	16.012	2734
X-RAY DIFFRACTION	f_chiral_restr	0.053	653
X-RAY DIFFRACTION	f_plane_restr	0.006	522

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 (%)
2.0054-2.0644	0.2944	123	0.2144	2211	X-RAY DIFFRACTION	80
2.0644-2.131	0.2539	147	0.2009	2503	X-RAY DIFFRACTION	92
2.131-2.2072	0.2526	129	0.2026	2663	X-RAY DIFFRACTION	97
2.2072-2.2955	0.274	131	0.2016	2730	X-RAY DIFFRACTION	99
2.2955-2.4	0.2317	148	0.1891	2730	X-RAY DIFFRACTION	100
2.4-2.5265	0.2782	147	0.19	2725	X-RAY DIFFRACTION	99
2.5265-2.6847	0.2337	142	0.19	2783	X-RAY DIFFRACTION	100
2.6847-2.8919	0.2577	127	0.1997	2750	X-RAY DIFFRACTION	100
2.8919-3.1827	0.2507	147	0.1889	2753	X-RAY DIFFRACTION	100
3.1827-3.6428	0.2242	139	0.1739	2763	X-RAY DIFFRACTION	100
3.6428-4.5878	0.1932	137	0.1612	2798	X-RAY DIFFRACTION	100
4.5878-34.2553	0.2046	134	0.1913	2831	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	6.458	-2.3655	-4.8212	3.6644	2.2519	6.8368	0.2913	-0.1428	0.2946	0.1504	-0.2877	0.0285	-0.3848	-0.4737	-0.0039	0.1266	0.0065	0.0208	0.1565	-0.0579	0.1947	4.8391	-29.1818	28.4173
2	3.6532	-1.363	0.3466	3.5533	0.575	2.8703	0.0434	-0.142	0.1161	-0.103	0.1259	-0.386	0.0437	0.5088	-0.0653	0.1338	0.0066	0.0184	0.1275	-0.0125	0.1984	16.2383	-36.6259	25.3394
3	4.1209	-1.9997	-1.2067	1.7938	1.7737	2.444	-0.0105	-0.2869	0.2475	0.3115	-0.0246	0.3611	-0.2559	0.1928	0.1374	0.1866	-0.0079	0.0647	0.2082	-0.0155	0.242	5.8878	-26.2742	35.3561
4	0.5567	-0.8514	0.0079	4.9403	1.4742	1.24	-0.1147	-0.2618	-0.0995	0.5286	0.1533	-0.2658	0.2749	0.2503	0.0166	0.2018	0.0042	0.0137	0.1807	-0.018	0.119	15.8724	-40.7424	31.1524
5	3.9998	0.1405	-1.1409	2.9912	2.3224	7.6576	-0.0264	0.014	-0.0491	0.2456	0.3157	-0.2434	0.6079	0.2399	-0.0986	0.2793	0.108	0.0418	0.1969	0.0149	0.2005	24.931	-55.6737	22.3343
6	5.5742	-3.2997	-2.084	2.9805	1.8308	1.0958	0.5558	0.3507	0.046	-0.3824	-0.4012	-0.0659	0.2515	0.2622	-0.0189	0.3009	0.1078	0.0047	0.1582	0.018	0.1421	21.8104	-49.2451	23.3925
7	4.486	-3.7056	1.4829	6.5021	1.732	4.4545	-0.263	-0.2388	-0.8019	0.4934	0.0923	0.2962	0.3542	-0.17	0.1178	0.263	-0.0877	0.0885	0.2525	-0.0025	0.2382	8.1984	-46.6654	29.1409
8	2.3883	-0.3343	1.1661	2.4161	-1.8193	1.755	-0.3325	-0.1969	-0.1869	1.0556	-0.1208	0.4487	0.0899	-0.8525	0.0008	0.2852	-0.1142	0.1877	0.3209	-0.0612	0.1918	2.8781	-39.2695	32.7428
9	0.9694	-0.0394	-0.5674	2.3995	0.3946	2.8584	-0.1787	0.2276	-0.0677	-0.1368	-0.0095	0.2089	0.0632	-0.5153	0.0329	0.1055	0.0073	0.0097	0.1842	-0.0445	0.2495	3.9221	-31.2254	23.9111
10	3.789	-1.7718	-1.9127	3.0243	1.2399	2.8928	-0.2662	0.8771	-0.2122	0.8343	-0.1807	0.3398	-0.1872	-0.1574	0.0724	0.3388	-0.0637	0.0172	0.2523	0.0052	0.1868	21.2081	-34.8514	10.4066
11	3.2668	0.4332	-0.7905	1.6326	-0.1411	2.3899	-0.1249	-0.3427	-0.0836	-0.0861	0.0934	-0.3724	0.1579	0.6245	-0.0913	0.0967	-0.0074	0.0327	0.1626	0.0055	0.1396	20.9271	-44.1373	13.1752
12	4.2044	-0.4972	-0.785	1.4679	0.7892	1.9442	0.1536	0.1057	0.1561	0.1142	-0.1893	0.28	0.0412	-0.1778	0.0068	0.1207	-0.0442	0.0115	0.1323	-0.0493	0.1737	5.702	-39.542	21.3054
13	0.41	-0.148	-0.1365	1.998	0.6887	1.206	-0.0231	0.0263	0.0655	-0.2203	-0.0559	-0.0857	-0.3426	0.0909	0.0888	0.2401	-0.0367	0.011	0.1882	0.0113	0.2016	14.4196	-24.2161	18.1249
14	4.4423	0.869	-4.3475	2.2334	-2.4554	8.9561	0.135	0.4093	0.343	-0.076	0.1487	-0.0835	0.3276	0.1237	-0.0271	0.2488	-0.1662	-0.0006	0.3028	0.0032	0.3431	26.1677	-19.6851	16.5711
15	4.3842	-1.7176	-2.009	1.7928	0.7228	5.4172	0.3591	0.2226	0.632	-0.4071	0.0038	-0.7988	-0.3224	0.7512	-0.0739	0.2212	-0.035	-0.0301	0.41	-0.0266	0.4177	28.1333	-24.6031	24.4435
16	3.8573	-2.3988	-2.2833	2.0342	0.591	2.7803	0.3252	0.1647	0.2301	1.0191	-0.0455	-0.8515	-0.2633	0.1447	-0.0364	0.1659	-0.1021	-0.0842	0.1336	-0.0595	0.295	21.4572	-21.5712	31.0962
17	1.2731	0.3392	-1.5787	4.7371	0.4673	2.2386	0.0783	-0.1437	-0.1945	0.7541	-0.0846	-0.05	0.1794	0.4021	0.0271	0.2174	-0.021	-0.0561	0.2289	-0.0422	0.2188	17.7953	-25.0759	38.0345
18	3.9098	-0.9973	1.2032	1.9716	0.17	2.9765	-0.0278	-0.4832	0.1067	0.3174	0.1143	-0.336	0.1184	0.6072	0.0197	0.1971	0.0328	-0.0268	0.2839	-0.0204	0.3172	25.1105	-31.3024	33.1158
19	2.9397	-1.4723	1.9697	2.7846	-1.6482	4.3429	0.0237	0.3282	0.215	-0.1138	-0.2163	-0.3192	-0.3308	0.2435	0.1585	0.1037	-0.0349	-0.0236	0.1289	-0.0216	0.1809	15.6759	-28.3668	27.4199
20	1.8266	-0.8056	-0.3262	1.0797	0.3444	3.2947	-0.0563	-0.1329	0.4612	0.0269	-0.1172	0.3274	-0.3512	-0.1005	-0.0536	0.3082	0.0203	-0.0602	0.1321	0.0061	0.2655	10.9869	-18.3114	26.192
21	5.5323	0.7562	-1.8666	1.6479	-0.6613	1.9466	-0.2901	-0.4595	-0.6005	0.0968	0.0995	0.2677	0.7801	-0.2668	-0.0433	0.1933	-0.1739	0.0462	0.0935	-0.0505	0.2181	-2.0611	-61.3143	17.4578
22	1.849	0.9226	0.1914	3.7222	-1.5863	3.2964	-0.1148	0.1631	-0.0383	-0.4216	-0.1617	-0.2082	0.0984	0.2665	0.0897	0.246	-0.0578	0.0257	0.1551	-0.0016	0.1893	4.191	-53.3648	7.9613
23	1.4241	0.9085	-0.4996	3.3719	-2.6923	2.1937	0.2177	-0.6137	0.0016	0.6163	-0.0614	1.2116	0.5424	-0.5195	-0.0828	0.3045	-0.3546	0.1706	0.2808	-0.0718	0.3662	-8.0806	-65.306	15.6915
24	1.0225	1.9481	0.4301	6.2488	-0.0889	0.2289	-0.0858	0.2845	0.1316	-0.0862	0.1962	0.4806	0.0168	-0.2669	0.0115	0.1438	-0.0403	-0.0334	0.2195	-0.0229	0.2018	-3.4597	-52.7756	7.8802
25	6.5609	1.1851	-0.2659	2.7566	0.1087	4.1723	-0.0893	-0.1664	0.2266	-0.169	-0.0075	0.0072	-0.1715	0.1562	-0.0013	0.2293	-0.0239	-0.001	0.1877	0.0813	0.259	8.8059	-34.2949	1.5034
26	2.1513	2.3845	-2.7428	2.7606	-2.7087	3.8695	-0.3289	0.0031	-0.131	-0.0064	-0.4851	-0.5934	-0.295	0.3629	0.1055	0.2045	0.0169	-0.0154	0.1993	0.0651	0.2789	7.3831	-40.5648	3.6922
27	3.0262	3.3212	-0.6447	4.2744	-2.6679	7.0751	0.342	0.0242	0.8146	0.2695	-0.3138	0.9752	-0.959	-0.5216	-0.0492	0.1828	-0.0117	0.0414	0.305	-0.0982	0.3746	-2.3042	-43.7312	14.5723
28	0.8036	-0.1442	-0.7702	2.4629	-1.5245	2.9609	0.1824	-0.6433	0.2354	0.9261	-0.489	1.1533	-0.2297	-0.4571	-0.6381	-0.0403	-0.3227	0.2441	0.1854	0.009	0.2285	-5.9026	-54.2623	20.8482
29	5.897	1.0485	-1.4985	5.591	-0.659	3.4314	-0.0061	0.2776	-0.2472	-0.3335	0.4783	-0.1791	0.3476	0.0406	-0.1256	0.1794	-0.0531	0.032	0.1382	0.0109	0.1743	6.2345	-59.8308	16.5637
30	1.3912	1.4458	-0.6574	1.5127	-0.6633	0.307	0.1379	-0.435	-0.2074	0.3617	0.3328	1.1458	0.0423	0.1079	-0.0498	0.1947	0.0365	0.0337	0.2505	0.007	0.3184	18.2354	-55.498	9.5282
31	2.8344	-0.3341	-0.7374	1.7177	0.3709	3.2316	0.1444	0.4213	-0.0076	-0.7762	0.0397	-0.0069	-0.1262	0.5255	-0.0372	0.1669	-0.0136	0.0178	0.2238	0.0023	0.1397	20.4395	-46.5977	5.6444
32	3.0688	1.9742	-2.0472	2.8498	-1.9616	5.8251	0.1839	0.2126	-0.3202	-0.3053	-0.2535	-0.0388	-0.1567	0.048	-0.071	0.1092	-0.0025	0.0002	0.1245	-0.0261	0.1164	11.2961	-47.1672	12.3975
33	1.5692	1.0307	-0.1433	1.4053	-0.8999	2.5191	0.0293	-0.324	0.4603	0.3337	-0.2195	0.474	0.1293	-0.2398	0.0287	0.1807	-0.0597	0.0736	0.1538	-0.0418	0.1111	2.7641	-51.5954	21.0507
34	0.8689	-0.0688	-0.1004	2.1732	1.2762	1.516	0.37	0.1412	-0.1534	-0.2912	-0.2784	-0.214	-0.1144	0.0336	-0.0502	0.2833	0.0408	0.0205	0.2025	-0.0405	0.2365	11.2316	-64.7962	12.3225
35	5.5827	-2.223	-2.6834	3.7684	1.4225	6.5129	0.1993	0.3502	0.078	-0.336	0.2599	-0.4364	0.3542	0.5393	-0.0605	0.3479	0.0638	-0.0181	0.2496	-0.1101	0.278	12.8009	-70.1895	3.4182
36	5.63	1.3461	-1.146	3.9233	-2.3322	3.1389	-0.3812	0.492	-0.6941	-0.4817	-0.3353	-0.8049	0.7102	0.3012	0.0612	0.4862	-0.0714	0.0175	0.3281	-0.1458	0.2051	7.5635	-65.8395	-2.7473
37	2.2862	1.8802	0.501	1.8864	0.5274	3.6609	0.2769	-0.209	0.1933	-0.4427	-0.0008	0.132	0.5183	-0.1778	-0.0715	0.2691	-0.0327	-0.0433	0.1129	-0.0478	0.1806	-4.1042	-68.5262	3.739
38	0.9904	-0.2821	0.6402	0.4938	0.9272	3.5086	-0.1899	0.2249	0.3303	-0.6692	0.2139	0.285	0.3233	-0.2783	-0.0354	0.4205	-0.0724	-0.081	0.2358	-0.0348	0.2106	-2.4882	-60.0898	-2.1777
39	5.3622	-2.8404	2.2054	4.3394	-2.4217	4.3686	0.6839	0.4355	0.1528	-0.0728	-0.7148	-0.1251	0.39	0.1395	-0.0022	0.2323	-0.0288	0.0074	0.1606	-0.038	0.1496	2.2575	-61.6714	7.2493
40	2.4498	1.3768	1.0463	2.6944	0.6436	2.2727	-0.0295	0.1052	-0.4592	-0.1511	-0.2285	0.5005	0.0949	0.0378	0.0364	0.2932	-0.0382	-0.0834	0.1937	-0.0244	0.2399	2.0933	-71.8467	11.9524
41	0.8657	-0.7065	-0.1986	1.8046	1.9339	3.3502	0.0197	-0.0978	-0.2347	0.2169	0.2106	-0.3392	-0.0111	0.672	-0.1022	0.1557	0.0332	-0.0188	0.4048	0.0603	0.2284	30.0407	-47.8923	18.8115
42	0.029	-0.0008	-0.07	0.0015	0.0312	2.5404	0.3779	0.5493	-1.3225	-0.773	0.3116	0.4015	-0.1382	1.7398	-0.1701	1.3365	0.2233	0.3304	0.8595	0.1301	1.0835	28.9035	-75.7272	16.3084
43	1.9388	1.947	-1.0518	2.9259	0.0173	2.1005	0.1841	0.4339	-0.6042	-0.4562	-0.0528	0.3553	0.1132	0.4387	-0.0384	0.3339	0.0733	-0.1179	0.3751	-0.0398	0.2264	18.2502	-55.7782	-0.645
44	3.3899	1.855	0.3774	2.1127	0.4901	2.1469	0.0238	0.6443	0.336	-0.7238	0.188	0.0473	-0.319	-0.3024	-0.0498	0.3028	0.0489	-0.0178	0.4201	0.1249	0.1287	14.3132	-39.7649	-2.4426
45	0.5615	0.127	0.3362	0.6244	0.5403	0.558	-0.1337	0.7289	0.0405	-0.6998	0.6259	-0.0696	-0.9802	0.2236	-0.0834	0.8034	0.5051	-0.1398	1.2505	-0.1362	1.2662	14.7246	-18.4732	-4.5121
46	2.0562	-0.7208	-0.7277	2.5762	1.4954	1.883	0.0198	0.0435	0.0944	0.4096	0.219	-0.4842	-0.4395	0.8603	0.1272	0.3038	-0.0373	-0.0696	0.4114	0.0137	0.277	30.322	-35.7241	18.0109

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 109:114)
2	X-RAY DIFFRACTION	2	(chain A and resid 115:123)
3	X-RAY DIFFRACTION	3	(chain A and resid 124:132)
4	X-RAY DIFFRACTION	4	(chain A and resid 133:139)
5	X-RAY DIFFRACTION	5	(chain A and resid 140:146)
6	X-RAY DIFFRACTION	6	(chain A and resid 147:151)
7	X-RAY DIFFRACTION	7	(chain A and resid 152:158)
8	X-RAY DIFFRACTION	8	(chain A and resid 159:164)
9	X-RAY DIFFRACTION	9	(chain A and resid 165:174)
10	X-RAY DIFFRACTION	10	(chain A and resid 175:181)
11	X-RAY DIFFRACTION	11	(chain A and resid 182:192)
12	X-RAY DIFFRACTION	12	(chain A and resid 193:207)
13	X-RAY DIFFRACTION	13	(chain A and resid 208:221)
14	X-RAY DIFFRACTION	14	(chain A and resid 222:225)
15	X-RAY DIFFRACTION	15	(chain A and resid 226:231)
16	X-RAY DIFFRACTION	16	(chain A and resid 232:239)
17	X-RAY DIFFRACTION	17	(chain A and resid 240:246)
18	X-RAY DIFFRACTION	18	(chain A and resid 247:254)
19	X-RAY DIFFRACTION	19	(chain A and resid 255:262)
20	X-RAY DIFFRACTION	20	(chain A and resid 263:271)
21	X-RAY DIFFRACTION	21	(chain B and resid 109:114)
22	X-RAY DIFFRACTION	22	(chain B and resid 115:123)
23	X-RAY DIFFRACTION	23	(chain B and resid 124:129)
24	X-RAY DIFFRACTION	24	(chain B and resid 130:139)
25	X-RAY DIFFRACTION	25	(chain B and resid 140:146)
26	X-RAY DIFFRACTION	26	(chain B and resid 147:151)
27	X-RAY DIFFRACTION	27	(chain B and resid 152:158)
28	X-RAY DIFFRACTION	28	(chain B and resid 159:169)
29	X-RAY DIFFRACTION	29	(chain B and resid 170:174)
30	X-RAY DIFFRACTION	30	(chain B and resid 175:179)
31	X-RAY DIFFRACTION	31	(chain B and resid 180:188)
32	X-RAY DIFFRACTION	32	(chain B and resid 189:196)
33	X-RAY DIFFRACTION	33	(chain B and resid 197:207)
34	X-RAY DIFFRACTION	34	(chain B and resid 208:219)
35	X-RAY DIFFRACTION	35	(chain B and resid 220:224)
36	X-RAY DIFFRACTION	36	(chain B and resid 225:235)
37	X-RAY DIFFRACTION	37	(chain B and resid 236:242)
38	X-RAY DIFFRACTION	38	(chain B and resid 243:254)
39	X-RAY DIFFRACTION	39	(chain B and resid 255:262)
40	X-RAY DIFFRACTION	40	(chain B and resid 263:271)
41	X-RAY DIFFRACTION	41	(chain C and resid 1:14)
42	X-RAY DIFFRACTION	42	(chain C and resid 15:18)
43	X-RAY DIFFRACTION	43	(chain C and resid 19:33)
44	X-RAY DIFFRACTION	44	(chain D and resid 1:15)
45	X-RAY DIFFRACTION	45	(chain D and resid 17:20)
46	X-RAY DIFFRACTION	46	(chain D and resid 21:33)

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