PDB-5ab3: S.enterica HisA mutant D7N, D10G, dup13-15, Q24L, G102A

ID or keywords:

Entry

Database: PDB / ID: 5ab3

Title

S.enterica HisA mutant D7N, D10G, dup13-15, Q24L, G102A

Components

1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase

Keywords

ISOMERASE / HISA / PROTEIN EVOLUTION / IAD MODEL / TRPF

Function / homology

Function and homology information

1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide isomerase / 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide isomerase activity / L-histidine biosynthetic process / L-tryptophan biosynthetic process / cytoplasm
Similarity search - Function

Biological species

Salmonella enterica subsp. enterica serovar Cubana str. 76814 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.803 Å

Authors

Guo, X. / Soderholm, A. / Newton, M. / Nasvall, J. / Andersson, D. / Patrick, W. / Selmer, M.

Citation

Journal: Proc. Natl. Acad. Sci. U.S.A. / Year: 2017
Title: Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes.
Authors: Newton, M.S. / Guo, X. / Soderholm, A. / Nasvall, J. / Lundstrom, P. / Andersson, D.I. / Selmer, M. / Patrick, W.M.

History

Deposition	Jul 31, 2015	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 28, 2016	Provider: repository / Type: Initial release
Revision 1.1	Apr 19, 2017	Group: Database references
Revision 1.2	Apr 26, 2017	Group: Database references
Revision 1.3	May 10, 2017	Group: Database references
Revision 1.4	Jun 6, 2018	Group: Data collection / Database references ...Data collection / Database references / Source and taxonomy / Structure summary Category: entity / entity_name_com ...entity / entity_name_com / entity_src_gen / struct_ref / struct_ref_seq_dif Item: _entity.pdbx_description / _entity_name_com.name ..._entity.pdbx_description / _entity_name_com.name / _entity_src_gen.pdbx_beg_seq_num / _entity_src_gen.pdbx_end_seq_num / _entity_src_gen.pdbx_gene_src_gene / _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _entity_src_gen.pdbx_gene_src_scientific_name / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_strain / _entity_src_gen.pdbx_seq_type / _struct_ref.pdbx_align_begin / _struct_ref.pdbx_seq_one_letter_code / _struct_ref_seq_dif.align_id / _struct_ref_seq_dif.db_mon_id / _struct_ref_seq_dif.details / _struct_ref_seq_dif.mon_id / _struct_ref_seq_dif.pdbx_auth_seq_num / _struct_ref_seq_dif.pdbx_pdb_ins_code / _struct_ref_seq_dif.pdbx_pdb_strand_id / _struct_ref_seq_dif.pdbx_seq_db_seq_num / _struct_ref_seq_dif.seq_num
Revision 1.5	Jan 10, 2024	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_sheet / 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_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr2_auth_seq_id / _struct_sheet.number_strands / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 700

SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ...

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5ab3.cif.gz	308.3 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5ab3_validation.pdf.gz	1.6 MB	Display	wwPDB validaton report
Full document	5ab3_full_validation.pdf.gz	1.6 MB	Display
Data in XML	5ab3_validation.xml.gz	33.5 KB	Display
Data in CIF	5ab3_validation.cif.gz	48.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ab/5ab3 ftp://data.pdbj.org/pub/pdb/validation_reports/ab/5ab3	HTTPS FTP

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Related structure data

Related structure data	5ac7C 5ac8C 5g1tC 5g1yC 5g2hC 5g2iC 5g2wC 5g4eC 5g4wC 5g5iC 5l6uC 5l9fC 5ahfS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5ac7-1 6uvz-1 2qcm-d 6uvz-4 5ac7-2 5ocj-1 2w79-2 1w1a-2 3uxd-2 5ac6-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#228 - Dec 2018 Directed Evolution of Enzymes similarity (1)

Deposited unit

A: 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase

B: 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase

C: 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase

hetero molecules

84.1 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase

hetero molecules

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

2

B: 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase

hetero molecules

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

3

C: 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase

hetero molecules

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

Unit cell

Length a, b, c (Å)	61.196, 61.196, 391.887
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	154
Space group name H-M	P3₂21

Components on special symmetry positions

ID	Model	Components
1	1	B-2150- HOH
2	1	B-2153- HOH
3	1	C-2004- HOH
4	1	C-2028- HOH
5	1	C-2073- HOH

#1: Protein	1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase / Phosphoribosylformimino-5-aminoimidazole carboxamide ribotide isomerase Mass: 27427.418 Da / Num. of mol.: 3 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salmonella enterica subsp. enterica serovar Cubana str. 76814 (bacteria) Gene: hisA, A628_04556 / Plasmid: PEXP5-CT / Production host: Escherichia coli BL21 (bacteria) References: UniProt: V7IJE3, UniProt: P10372*PLUS, 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide isomerase
#2: Chemical	ChemComp-2ER / [(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4-DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE Mass: 577.331 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₅H₂₅N₅O₁₅P₂
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 532 / 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: 2.76 Å³/Da / Density % sol: 55.39 % / Description: NONE
Crystal grow	pH: 7.5 Details: P550MME_P20K 30.0%; SODIUM HEPES; MOPS (ACID), 0.1M, PH7.5; MGCL2; CACL2 0.06M

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I02 / Wavelength: 0.97949
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 4, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97949 Å / Relative weight: 1
Reflection	Resolution: 1.8→50 Å / Num. obs: 80382 / % possible obs: 99.9 % / Observed criterion σ(I): 2.4 / Redundancy: 9.4 % / B_iso Wilson estimate: 30.08 Å² / R_merge(I) obs: 0.07 / Net I/σ(I): 15.6
Reflection shell	Resolution: 1.8→1.84 Å / Redundancy: 9.7 % / R_merge(I) obs: 0.97 / Mean I/σ(I) obs: 2.4 / % possible all: 88

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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 ENTRY 5AHF

5ahf

Resolution: 1.803→49.109 Å / SU ML: 0.2 / σ(F): 1.34 / Phase error: 21.73 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.206	4024	5 %
R_work	0.1722	-	-
obs	0.1739	80205	99.56 %

Solvent computation

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

Displacement parameters

B_iso mean: 40.29 Å²

Refinement step

Cycle: LAST / Resolution: 1.803→49.109 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5388	0	115	532	6035

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	5787
X-RAY DIFFRACTION	f_angle_d	1.097	7911
X-RAY DIFFRACTION	f_dihedral_angle_d	13.519	2107
X-RAY DIFFRACTION	f_chiral_restr	0.042	946
X-RAY DIFFRACTION	f_plane_restr	0.005	1020

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 (%)
1.8035-1.8247	0.3141	133	0.2774	2319	X-RAY DIFFRACTION	91
1.8247-1.847	0.2987	122	0.2538	2596	X-RAY DIFFRACTION	100
1.847-1.8703	0.2959	135	0.2441	2576	X-RAY DIFFRACTION	100
1.8703-1.895	0.2514	131	0.239	2629	X-RAY DIFFRACTION	100
1.895-1.9209	0.2995	134	0.252	2616	X-RAY DIFFRACTION	100
1.9209-1.9484	0.2987	146	0.2215	2535	X-RAY DIFFRACTION	100
1.9484-1.9774	0.2706	150	0.2037	2622	X-RAY DIFFRACTION	100
1.9774-2.0083	0.2283	141	0.1925	2546	X-RAY DIFFRACTION	100
2.0083-2.0413	0.2391	144	0.1987	2663	X-RAY DIFFRACTION	100
2.0413-2.0765	0.2658	120	0.2028	2548	X-RAY DIFFRACTION	100
2.0765-2.1142	0.2277	137	0.1886	2644	X-RAY DIFFRACTION	100
2.1142-2.1549	0.2116	125	0.1938	2549	X-RAY DIFFRACTION	100
2.1549-2.1989	0.2147	124	0.1872	2642	X-RAY DIFFRACTION	100
2.1989-2.2467	0.2686	136	0.1925	2610	X-RAY DIFFRACTION	100
2.2467-2.2989	0.2427	144	0.189	2613	X-RAY DIFFRACTION	100
2.2989-2.3564	0.2344	138	0.1821	2656	X-RAY DIFFRACTION	100
2.3564-2.4201	0.2156	167	0.1791	2563	X-RAY DIFFRACTION	100
2.4201-2.4914	0.2146	163	0.1827	2560	X-RAY DIFFRACTION	100
2.4914-2.5718	0.2267	119	0.1795	2673	X-RAY DIFFRACTION	100
2.5718-2.6637	0.2269	146	0.181	2671	X-RAY DIFFRACTION	100
2.6637-2.7703	0.2412	152	0.1774	2598	X-RAY DIFFRACTION	100
2.7703-2.8964	0.2134	129	0.1912	2625	X-RAY DIFFRACTION	100
2.8964-3.0491	0.2263	111	0.1823	2711	X-RAY DIFFRACTION	100
3.0491-3.2401	0.241	147	0.1848	2655	X-RAY DIFFRACTION	100
3.2401-3.4902	0.1986	155	0.1766	2609	X-RAY DIFFRACTION	100
3.4902-3.8413	0.1791	143	0.1562	2736	X-RAY DIFFRACTION	100
3.8413-4.3968	0.142	153	0.1387	2704	X-RAY DIFFRACTION	100
4.3968-5.5383	0.188	139	0.1303	2760	X-RAY DIFFRACTION	100
5.5383-49.1277	0.1597	140	0.1559	2952	X-RAY DIFFRACTION	99

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	3.0461	2.4176	-1.7251	6.5344	-4.7793	6.2674	-0.1409	-0.3418	0.0218	-0.1879	-0.1359	-0.2695	-0.0136	0.8226	0.2954	0.2543	-0.01	0.0459	0.4668	0.014	0.2778	-9.2814	27.5037	-41.7944
2	4.1381	2.8869	-2.7797	7.8524	1.1457	3.6706	0.2588	-1.6153	0.5823	0.8092	0.1812	0.0615	0.8806	0.7518	-0.3876	0.3971	-0.1034	-0.0583	0.7275	-0.0056	0.3022	-6.9538	33.3519	-30.2609
3	5.447	-5.7822	-6.0205	8.3378	5.8707	7.2202	-0.4694	-0.6061	1.0769	0.5196	-0.5567	1.9463	-2.2627	-1.3528	1.0991	0.7512	0.1462	-0.0502	0.6584	-0.1884	1.1018	-11.3201	39.5937	-27.8885
4	4.3173	2.3789	2.0818	6.9265	5.3647	5.3474	0.0837	-0.3708	0.1129	0.2571	0.1821	-1.0277	0.122	2.0588	-0.4521	0.3128	-0.0464	-0.0026	0.7463	0.0246	0.4009	-2.4899	28.4754	-44.5804
5	4.3519	-0.3688	-1.7451	5.1599	-2.1941	6.6886	0.1196	-0.2267	0.2881	0.0165	-0.0413	0.0549	0.0194	0.4753	-0.0797	0.1489	-0.0385	0.0307	0.2374	0.0016	0.1928	-13.2443	31.589	-46.277
6	7.1634	-6.8856	-6.0535	6.9788	5.8887	5.1644	-0.1973	-0.0611	-0.0529	0.3911	0.0913	0.3101	0.1779	-0.0553	0.1253	0.2337	-0.0477	0.0312	0.193	0.0106	0.2455	-16.9958	26.4102	-48.2845
7	7.8386	-5.7912	-6.0453	4.5752	4.6922	4.8686	0.4129	0.4305	0.4129	-0.2297	-0.1522	-0.0357	-0.7048	-0.5134	-0.2812	0.3963	0.0185	0.0573	0.2484	0.0429	0.2826	-24.9348	35.8882	-47.8309
8	6.7016	-2.3974	-3.8758	5.7457	4.2795	7.2167	-0.0295	-0.2993	0.0089	0.3288	0.3167	-0.2604	-0.0398	0.2909	-0.1551	0.2158	-0.0115	0.0177	0.1577	0.002	0.1889	-24.0768	31.0744	-39.0637
9	9.7814	-1.4945	4.5298	9.0583	3.1689	3.9072	-0.2304	-0.3242	0.2344	0.4003	0.0135	0.4184	-0.6986	-0.2564	0.2664	0.3113	0.0091	0.0897	0.2661	0.0217	0.2499	-32.4362	35.5512	-36.2094
10	2.456	3.2676	0.1821	4.7731	-0.1536	7.2716	0.0373	-0.0751	0.1725	0.0464	0.0299	0.3316	-0.1144	-0.3601	-0.0396	0.1697	0.032	0.0405	0.2481	-0.0393	0.2257	-28.4433	28.5913	-39.3788
11	1.7408	2.5491	-2.8039	3.7541	-4.1223	5.1882	0.657	-2.0895	0.9878	0.5344	0.0845	0.4835	-0.7719	1.417	-0.6495	0.3584	-0.1064	0.053	0.8419	-0.1114	0.3765	-20.5438	29.2029	-15.5861
12	6.7128	-0.161	0.6241	1.4044	-0.1434	6.5349	0.0805	-0.155	0.1338	0.133	-0.0047	-0.0724	-0.2582	0.3524	-0.0735	0.2263	-0.0545	0.0433	0.2426	0.0016	0.1863	-26.7066	27.2625	-27.9542
13	2.3602	-0.8216	1.9488	1.4863	0.1073	4.5312	-0.0531	-0.0593	-0.0131	0.067	-0.0423	-0.1157	0.3391	0.6215	0.0684	0.2397	0.016	0.0361	0.2912	0.0287	0.1879	-20.6539	18.7488	-28.0406
14	7.1104	2.652	-1.122	6.8359	-0.5523	1.7956	0.0278	-0.4467	-0.6417	0.1727	-0.3218	-0.4369	0.4849	0.6756	0.2842	0.2958	0.1222	0.0482	0.4216	0.0925	0.2742	-12.4013	14.0559	-32.1338
15	7.4716	0.7949	-1.6545	4.5408	-1.2271	3.0342	0.0201	-0.4597	-0.7528	-0.5666	-0.2703	-0.8471	1.0028	1.4209	0.2528	0.5452	0.3231	0.194	0.6464	0.2254	0.4146	-3.873	15.239	-39.0964
16	6.8976	-0.5112	1.7914	2.8817	1.8754	1.8858	-0.1363	0.2003	-1.1136	0.0021	-1.0769	0.5181	2.3376	1.2929	0.9531	0.9557	0.2634	0.2302	0.483	0.0285	0.6258	-12.8335	6.7446	-38.0374
17	2.9937	-0.2249	4.1455	1.9695	1.1774	6.796	0.2012	0.5276	-0.3534	-0.0414	0.0325	0.3041	0.6561	-0.074	-0.2018	0.2704	-0.0313	0.0102	0.2103	0.0247	0.305	-35.8831	3.9951	-52.8018
18	1.4086	3.4235	-0.6873	1.9962	-2.1584	0.4004	-0.2863	0.5075	1.1539	-3.5342	-0.093	0.8454	0.5098	-1.3974	0.0844	0.7573	-0.0384	-0.1809	0.7241	0.088	0.5785	-40.0582	2.6903	-66.1949
19	2.7145	-0.2739	1.2117	7.6397	5.1617	4.5698	-0.4836	0.2525	-0.4843	-0.3463	-0.0372	1.877	0.6526	-0.1868	0.4692	0.456	-0.1476	-0.0553	0.5108	0.0464	0.6078	-42.7378	-3.4354	-53.9869
20	8.2512	0.3323	-0.7017	4.9517	3.2334	5.9941	0.0243	-0.3753	-0.2036	0.1993	-0.0117	0.1575	0.6182	0.0196	-0.0183	0.3864	-0.0433	0.0244	0.2693	0.0449	0.2154	-35.7364	3.7967	-41.8369
21	9.3202	-4.4133	3.2208	5.7839	-1.904	6.2098	-0.1822	0.3127	0.3369	-0.0029	0.0077	0.2237	-0.0884	-0.0399	0.1616	0.2078	-0.0458	0.0292	0.2102	-0.0103	0.2565	-39.0156	11.9095	-52.7798
22	2.4524	-1.1312	1.2124	3.8377	-3.6294	6.1749	0.0464	-0.1857	0.1854	-0.0009	0.0184	0.1602	0.0967	-0.3079	-0.0681	0.1978	-0.0401	0.0417	0.2119	-0.0487	0.2897	-36.8603	15.6116	-47.9477
23	6.6991	2.1472	3.368	3.5496	-0.9726	3.5663	0.0291	-0.3777	0.2872	0.2092	0.0136	0.2631	-0.5466	-0.3594	-0.0395	0.2132	0.0171	0.0494	0.2016	-0.0159	0.2154	-36.0158	22.1242	-53.3807
24	8.0339	3.3669	3.5473	2.9854	2.8816	3.0206	-0.0241	0.5642	0.6275	-0.0369	0.1004	0.2508	-0.2985	0.1405	-0.0227	0.2764	0.0367	0.0283	0.2115	0.0632	0.3122	-32.6241	26.1731	-63.7614
25	5.5729	-0.2194	-0.8009	6.945	3.439	2.2634	0.1384	0.3347	-0.4439	-0.7701	-0.5125	0.0523	-0.1431	-0.3478	0.2982	0.3208	0.0487	0.0299	0.1964	0.0077	0.2045	-27.4555	14.5226	-64.0384
26	8.9171	-3.2223	-2.4705	3.3427	4.4324	6.4637	-0.7223	1.4603	-0.5687	-1.5276	0.2634	-0.6423	0.6408	-0.2282	0.2363	0.8446	-0.0668	0.1997	0.4071	-0.0066	0.3972	-25.7529	10.4479	-76.2806
27	6.1322	-4.6667	-5.1028	4.6824	4.9574	5.2731	-0.2209	0.0712	-0.4254	-0.423	-0.1298	0.0403	0.1604	0.0286	0.2415	0.3129	0.0074	0.0705	0.2444	0.0375	0.283	-23.1371	20.5745	-69.7895
28	2.0914	0.4667	0.0434	2.592	-2.1987	1.9068	-0.0099	-0.0377	-0.3025	-0.1431	0.0628	0.1255	0.2625	-0.11	-0.0228	0.195	0.0079	0.031	0.171	-0.0216	0.2283	-24.592	15.0974	-62.4305
29	1.0295	2.269	-0.687	6.8109	-2.1842	2.1798	-0.0761	-0.0167	-0.2839	-0.4732	-0.1155	-0.5363	0.4392	0.3084	0.2117	0.2894	0.0585	0.0667	0.253	0.0041	0.3138	-19.8884	5.9566	-61.8688
30	4.682	2.4135	-2.5384	7.9974	-3.0676	4.775	0.008	-0.1457	0.1159	0.0251	-0.1483	-0.3914	0.3145	0.3599	0.1365	0.2221	0.0534	-0.025	0.1971	0.0002	0.2412	-20.6112	2.7814	-54.1579
31	8.8648	5.843	-2.172	7.4231	-1.267	7.5692	-0.0515	-0.5344	-0.391	0.3183	0.1182	-0.289	0.6789	1.1042	-0.0468	0.3758	0.1565	-0.0219	0.4391	0.038	0.3253	-21.0288	-1.2394	-46.1536
32	2.0291	2.0267	2.0198	2.0204	2.0153	2.009	-1.783	-3.3174	-1.9048	1.8805	2.6104	-1.5854	-0.3911	1.3207	-0.7934	0.5353	0.1268	-0.0877	0.8865	0.1994	0.8181	-12.2226	3.8429	-46.0688
33	2.8559	-2.6073	1.1987	6.7931	-2.2567	2.2164	-0.1999	0.0316	0.373	0.2379	0.2386	0.0306	-0.3273	-1.0421	-0.0367	0.2631	0.1441	0.0195	0.7644	0.0452	0.3083	-62.5433	33.4248	-10.2124
34	7.3533	1.5332	2.5256	7.9692	-1.8211	2.6704	-1.0575	1.3478	1.3604	-1.0218	0.2821	-2.9837	-0.4961	2.2515	1.0549	0.5267	-0.0346	-0.0571	1.0167	0.0783	0.7861	-58.0225	37.8385	-25.7
35	2.4635	-1.5114	0.4666	2.0197	-2.1204	7.0098	0.068	-0.058	0.0991	0.0974	0.2101	0.4727	-0.6215	-1.4581	-0.2579	0.3058	0.1599	0.0567	0.8297	0.057	0.4401	-66.8185	33.6538	-7.0626
36	2.8408	0.9807	-1.104	4.1621	-5.9556	9.2074	0.1568	0.4033	0.3292	0.7933	-0.0022	0.098	-1.0623	-0.8121	-0.1069	0.3459	0.1528	0.0852	0.569	0.0303	0.2731	-57.1461	35.3378	-7.7293
37	2.9862	-0.3937	-0.3163	3.8578	-2.0274	6.0965	-0.0408	0.0584	0.3014	0.1797	0.1654	-0.2079	-0.6845	-0.9051	-0.1688	0.3293	0.1508	0.0226	0.4185	-0.0035	0.2565	-55.4475	38.3336	-1.8209
38	2.8901	4.1991	-1.3738	8.0507	-2.2407	5.065	-0.2088	0.5186	0.8166	0.1663	0.6516	-0.2082	-2.4162	-0.4175	-0.3598	0.6602	0.0397	0.0714	0.3554	0.0042	0.3635	-44.5779	44.34	-8.5803
39	4.4167	-1.9594	-3.417	5.1201	0.5251	2.8709	0.0744	-0.1081	0.1359	0.2154	0.2524	-0.098	-0.4716	0.0197	-0.3297	0.2581	0.0358	0.0323	0.2919	-0.0109	0.259	-47.6781	36.8944	-5.3358
40	7.5215	1.401	3.9548	5.6329	4.8382	6.5163	-0.1503	0.1962	0.3553	-0.4987	0.1239	-0.232	-0.9744	0.1063	0.0625	0.3611	-0.0243	0.0918	0.3153	0.0314	0.2796	-38.4828	39.032	-15.9298
41	3.7423	0.9209	4.1509	4.3772	3.5584	6.2893	-0.2215	0.1616	0.1514	-0.1302	0.086	-0.0348	-0.5139	0.01	0.0247	0.2456	-0.0152	0.0637	0.3541	-0.0007	0.2275	-41.7508	33.4593	-10.5055
42	5.031	3.2295	2.0232	9.3711	5.3375	5.7285	-0.1076	1.1566	0.0246	-0.6953	-0.3036	0.5414	-0.5656	-0.8055	0.3789	0.362	0.0321	-0.0075	0.6783	-0.009	0.2544	-47.5576	26.8243	-30.9306
43	4.5889	-1.223	0.1581	2.7367	0.9425	0.4074	0.815	3.1535	1.6004	-1.2662	-0.5651	1.2815	-1.0589	-2.8176	0.209	0.7953	0.4387	0.1203	1.0812	0.1877	0.6842	-43.0274	37.3783	-32.4832
44	3.0005	-0.1968	-0.2736	2.1225	-0.8736	3.6771	0.0461	0.0283	-0.1979	-0.0478	0.0808	0.1086	0.1673	-0.5408	-0.1166	0.2044	-0.0198	0.037	0.3452	-0.0209	0.1914	-42.4359	27.7872	-18.7315
45	2.3921	-2.2603	1.498	3.1145	-0.4875	4.9559	-0.0254	0.5866	-0.2136	-0.1747	0.1279	0.0641	0.1937	-0.6978	-0.0808	0.3227	-0.1072	0.0245	0.4423	-0.0134	0.2633	-51.3122	18.7219	-20.5301
46	2.1908	0.6436	-0.8051	4.579	-0.7512	2.0837	-0.1832	0.0517	-0.0078	-0.1611	0.1363	0.2694	0.5017	-0.6953	0.0437	0.2449	-0.0638	0.0082	0.4195	-0	0.2027	-51.5851	19.4366	-14.2659
47	5.5534	-0.6937	-0.9946	4.9658	-0.5281	3.0491	-0.0364	-0.0412	-0.516	-0.012	0.075	0.371	0.3119	-0.857	-0.018	0.2912	-0.0996	0.009	0.4842	0.0304	0.2291	-58.138	19.0939	-12.1531
48	7.606	-2.4552	3.1427	6.306	3.219	7.9937	0.1599	0.2177	-0.5514	0.1053	-0.061	0.6354	1.5356	-1.5325	-0.1258	0.4337	-0.171	0.0307	0.6697	0.0869	0.3297	-61.4509	14.812	-5.4624

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 1:14)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 15:16)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 17:22)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 23:37)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 38:68)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 69:82)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 83:96)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 97:105)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 106:116)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 117:130)
11	X-RAY DIFFRACTION	11	(CHAIN A AND RESID 131:135)
12	X-RAY DIFFRACTION	12	(CHAIN A AND RESID 136:175)
13	X-RAY DIFFRACTION	13	(CHAIN A AND RESID 176:202)
14	X-RAY DIFFRACTION	14	(CHAIN A AND RESID 203:227)
15	X-RAY DIFFRACTION	15	(CHAIN A AND RESID 228:239)
16	X-RAY DIFFRACTION	16	(CHAIN A AND RESID 240:244)
17	X-RAY DIFFRACTION	17	(CHAIN B AND RESID 1:15B)
18	X-RAY DIFFRACTION	18	(CHAIN B AND RESID 15C:22)
19	X-RAY DIFFRACTION	19	(CHAIN B AND RESID 23:28)
20	X-RAY DIFFRACTION	20	(CHAIN B AND RESID 29:40)
21	X-RAY DIFFRACTION	21	(CHAIN B AND RESID 41:62)
22	X-RAY DIFFRACTION	22	(CHAIN B AND RESID 63:84)
23	X-RAY DIFFRACTION	23	(CHAIN B AND RESID 85:102)
24	X-RAY DIFFRACTION	24	(CHAIN B AND RESID 103:119)
25	X-RAY DIFFRACTION	25	(CHAIN B AND RESID 120:133)
26	X-RAY DIFFRACTION	26	(CHAIN B AND RESID 134:152)
27	X-RAY DIFFRACTION	27	(CHAIN B AND RESID 153:161)
28	X-RAY DIFFRACTION	28	(CHAIN B AND RESID 162:174)
29	X-RAY DIFFRACTION	29	(CHAIN B AND RESID 175:210)
30	X-RAY DIFFRACTION	30	(CHAIN B AND RESID 211:230)
31	X-RAY DIFFRACTION	31	(CHAIN B AND RESID 231:242)
32	X-RAY DIFFRACTION	32	(CHAIN B AND RESID 243:247)
33	X-RAY DIFFRACTION	33	(CHAIN C AND RESID 1:15B)
34	X-RAY DIFFRACTION	34	(CHAIN C AND RESID 15C:20)
35	X-RAY DIFFRACTION	35	(CHAIN C AND RESID 21:39)
36	X-RAY DIFFRACTION	36	(CHAIN C AND RESID 40:57)
37	X-RAY DIFFRACTION	37	(CHAIN C AND RESID 58:81)
38	X-RAY DIFFRACTION	38	(CHAIN C AND RESID 82:90)
39	X-RAY DIFFRACTION	39	(CHAIN C AND RESID 91:103)
40	X-RAY DIFFRACTION	40	(CHAIN C AND RESID 104:116)
41	X-RAY DIFFRACTION	41	(CHAIN C AND RESID 117:130)
42	X-RAY DIFFRACTION	42	(CHAIN C AND RESID 131:141)
43	X-RAY DIFFRACTION	43	(CHAIN C AND RESID 142:150)
44	X-RAY DIFFRACTION	44	(CHAIN C AND RESID 151:175)
45	X-RAY DIFFRACTION	45	(CHAIN C AND RESID 176:193)
46	X-RAY DIFFRACTION	46	(CHAIN C AND RESID 194:209)
47	X-RAY DIFFRACTION	47	(CHAIN C AND RESID 210:231)
48	X-RAY DIFFRACTION	48	(CHAIN C AND RESID 232:244)

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