PDB-7tc2: Human APE1 in complex with 5-nitroindole-2-carboxylic acid

ID or keywords:

Entry

Database: PDB / ID: 7tc2

Title

Human APE1 in complex with 5-nitroindole-2-carboxylic acid

Components

DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial

Keywords

HYDROLASE / AP Endonuclease1 / APE1 / inhibitor complex

Function / homology

Function and homology information

Resolution of Abasic Sites (AP sites) / class II DNA-(apurinic or apyrimidinic site) endonuclease activity / phosphodiesterase activity, acting on 3'-phosphoglycolate-terminated DNA strands / telomere maintenance via base-excision repair / site-specific endodeoxyribonuclease activity, specific for altered base / DNA-(abasic site) binding / double-stranded DNA exodeoxyribonuclease activity / double-stranded telomeric DNA binding / phosphodiesterase I activity / double-stranded DNA 3'-5' DNA exonuclease activity ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.43 Å

Authors

Pidugu, L.S. / Pozharski, E. / Drohat, A.C.

Funding support

United States, 1items

Citation

Journal: Plos One / Year: 2023
Title: Characterizing inhibitors of human AP endonuclease 1.
Authors: Pidugu, L.S. / Servius, H.W. / Sevdalis, S.E. / Cook, M.E. / Varney, K.M. / Pozharski, E. / Drohat, A.C.

History

Deposition	Dec 22, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 21, 2022	Provider: repository / Type: Initial release
Revision 1.1	Feb 1, 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.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Oct 25, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7tc2.cif.gz	457.1 KB	Display	PDBx/mmCIF format
PDB format	pdb7tc2.ent.gz	377.2 KB	Display	PDB format
PDBx/mmJSON format	7tc2.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	7tc2_validation.pdf.gz	1.4 MB	Display	wwPDB validaton report
Full document	7tc2_full_validation.pdf.gz	1.4 MB	Display
Data in XML	7tc2_validation.xml.gz	49.1 KB	Display
Data in CIF	7tc2_validation.cif.gz	71.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tc/7tc2 ftp://data.pdbj.org/pub/pdb/validation_reports/tc/7tc2	HTTPS FTP

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Related structure data

Related structure data	7tc3C 4lndS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	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	#18 - Jun 2001 Myosin similarity (3) #19 - Jul 2001 Actin similarity (3) #3 - Mar 2000 DNA Polymerase similarity (4) #150 - Jun 2012 Sliding Clamps similarity (2)

Deposited unit

A: DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial

B: DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial

C: DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial

D: DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial

hetero molecules

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

1

A: DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial

hetero molecules

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

2

B: DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial

hetero molecules

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

3

C: DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial

hetero molecules

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

4

D: DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial

hetero molecules

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

Unit cell

Length a, b, c (Å)	46.647, 140.779, 89.567
Angle α, β, γ (deg.)	90.00, 92.93, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	DNA-(apurinic or apyrimidinic site) endonuclease, mitochondrial Mass: 32100.492 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: APEX1, APE, APE1, APEX, APX, HAP1, REF1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P27695
#2: Chemical	ChemComp-GID / 5-nitro-1H-indole-2-carboxylic acid Mass: 206.155 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₉H₆N₂O₄ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 810 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	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: 2.29 Å³/Da / Density % sol: 46.23 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: PEG3350, Sodium Formate

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SSRL

/ Beamline: BL12-2 / Wavelength: 0.9795 Å

Detector

Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 25, 2018

Radiation

Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9795 Å / Relative weight: 1

Reflection

Resolution: 1.43→38.9 Å / Num. obs: 208003 / % possible obs: 98.6 % / Redundancy: 6.8 % / B_iso Wilson estimate: 21.06 Å² / CC_1/2: 0.996 / R_merge(I) obs: 0.135 / R_pim(I) all: 0.055 / R_rim(I) all: 0.146 / Net I/σ(I): 6.8 / Num. measured all: 1418646 / Scaling rejects: 1343

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Net I/σ(I) obs	% possible all
1.43-1.46	6.4	2.994	65698	10305	0.29	1.253	3.254	0.6	98.2
7.84-38.9	7.5	0.086	9800	1313	0.994	0.033	0.092	18.1	99.2

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Processing

Software

Name	Version	Classification
BUSTER	2.10.4 (16-JUL-2021)	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4LND

4lnd

Resolution: 1.43→38.9 Å / Cor.coef. F_o:F_c: 0.919 / Cor.coef. F_o:F_c free: 0.918 / SU R Cruickshank DPI: 0.087 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.088 / SU R_free Blow DPI: 0.085 / SU R_free Cruickshank DPI: 0.084

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.27	10228	4.96 %	RANDOM
R_work	0.251	-	-	-
obs	0.252	206075	97.6 %	-

Displacement parameters

B_iso mean: 28.32 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.9394 Å²	0 Å²	0.9179 Å²
2-	-	-3.568 Å²	0 Å²
3-	-	-	-1.3714 Å²

Refine analyze

Luzzati coordinate error obs: 0.25 Å

Refinement step

Cycle: LAST / Resolution: 1.43→38.9 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8664	0	75	832	9571

Refine LS restraints

Refine-ID	Type	Dev ideal	Number	Restraint function	Weight
X-RAY DIFFRACTION	t_bond_d	0.009	9070	HARMONIC	2
X-RAY DIFFRACTION	t_angle_deg	0.99	12358	HARMONIC	2
X-RAY DIFFRACTION	t_dihedral_angle_d		3036	SINUSOIDAL	2
X-RAY DIFFRACTION	t_incorr_chiral_ct
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_trig_c_planes
X-RAY DIFFRACTION	t_gen_planes		1546	HARMONIC	5
X-RAY DIFFRACTION	t_it		9070	HARMONIC	10
X-RAY DIFFRACTION	t_nbd
X-RAY DIFFRACTION	t_omega_torsion	3.9
X-RAY DIFFRACTION	t_other_torsion	15.92
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_chiral_improper_torsion		1114	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_sum_occupancies
X-RAY DIFFRACTION	t_utility_distance
X-RAY DIFFRACTION	t_utility_angle
X-RAY DIFFRACTION	t_utility_torsion
X-RAY DIFFRACTION	t_ideal_dist_contact		8037	SEMIHARMONIC	4

LS refinement shell

Resolution: 1.43→1.45 Å / R_factor R_free error: 0

	R_factor	Num. reflection	% reflection
R_free	0.338	191	4.63 %
R_work	0.3587	3931	-
obs	-	-	72.22 %

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	6.4322	2.8177	-1.1096	0	-2.77	-0.1219	-0.2195	0.3053	-0.0916	0.278	0.0061	-0.0575	0.181	0.0717	0.2133	-0.1443	-0.001	0.0231	0.0796	0.0891	0.0543	26.9313	-22.1379	11.6124
2	0.0041	0.457	-0.0628	0.035	-0.0645	0.9061	-0.0226	-0.0261	-0.0879	-0.022	-0.0633	-0.0166	-0.0208	-0.0454	0.0859	0.0578	-0.0051	0.0325	-0.0007	0.0072	-0.0423	5.0276	-27.2302	19.5138
3	0.1655	0.0352	-0.0503	0.2069	-0.9253	1.0019	0.008	0.0015	0.0126	-0.1181	0.0229	-0.0178	0.1761	-0.0717	-0.0309	0.1003	-0.0121	0.0227	-0.0273	0.0114	-0.0444	3.4466	-32.6484	11.7596
4	4.3416	-1.4717	1.3205	1.6417	-0.6079	0.1238	-0.139	-0.0124	0.2236	-0.234	-0.3196	0.531	0.2684	0.2197	0.4586	0.1565	-0.1488	-0.0806	-0.0899	-0.0663	-0.053	-5.7787	-34.326	1.6079
5	5.7764	-2.7933	2.91	1.703	1.0786	0.3719	-0.1847	-0.3043	-0.1428	-0.0193	-0.0022	-0.0376	0.3891	-0.3061	0.1869	0.0989	-0.1013	-0.0023	-0.1193	0.1081	0.0417	-4.8361	-38.4293	13.6906
6	0.5955	0.9115	1.3824	0	-1.8992	0.2564	0.146	0.3244	-0.103	-0.2264	0.2329	0.2786	0.3196	-0.4552	-0.3789	0.0259	-0.0761	-0.0018	0.0325	0.0664	-0.0218	-8.6709	-28.531	7.9523
7	-0.2942	-0.4831	2.8385	0	1.9875	1.4053	0.0142	0.3806	0.0951	-0.1139	0.0928	0.483	0.0034	-0.1731	-0.107	0.2506	0.0922	0.0998	0.0965	0.0584	-0.2144	-2.9317	-24.4906	-5.4618
8	0.8245	-0.0686	0.3618	0	-0.9308	0.3883	-0.079	-0.0485	0.0275	-0.0568	0.1837	-0.0459	0.0044	-0.1481	-0.1047	0.0211	-0.0129	0.0239	0.0469	0.037	-0.0532	-7.6277	-19.3989	10.5213
9	1.6624	0.2156	-0.947	0.0455	0.039	0.9227	-0.1978	0.017	0.137	-0.0751	0.2292	0.1309	0.0607	0.0246	-0.0314	0.0501	0.013	0.0168	-0.0249	0.0372	-0.0187	0.0761	-8.2044	4.1399
10	0.3571	-0.0815	-0.2058	0	-0.349	0.6533	-0.0455	0.019	-0.0342	0.0442	-0.0203	-0.0233	-0.131	0.0205	0.0658	0.0683	-0.0177	0.015	-0.0261	-0.0026	-0.0358	12.0568	-12.4696	12.1453
11	2.4992	1.4009	-0.851	0.0196	0.5207	1.2016	0.0463	0.3209	-0.3071	0.2832	-0.2617	-0.294	0.3093	0.1519	0.2154	-0.0574	0.0506	0.0743	0.053	0.0577	0.0251	21.7115	-27.0707	3.3348
12	0.1385	-0.0259	-0.1229	0	-0.272	0.4544	-0.0117	-0.028	-0.051	0.0157	-0.0271	-0.0531	-0.0747	0.0151	0.0388	0.0641	-0.0002	0.0373	-0.0148	0.0002	-0.0355	8.8763	-21.2225	17.6264
13	4.2764	1.1093	-1.3802	0	-2.8574	-0.1525	-0.0211	-0.032	-0.0058	-0.1023	0.0205	0.0487	0.093	0.0238	0.0006	-0.0246	-0.0223	0.0385	0.0616	0.0055	-0.0307	24.2822	-22.5956	56.9852
14	0.0591	0.1438	0.1737	0	0.1125	0.8868	0.014	-0.0275	-0.0527	-0.0136	-0.0168	0.0367	0.0022	0.0053	0.0029	0.0765	-0.0052	0.0274	0.0044	0.0003	-0.0683	2.669	-26.7617	64.9165
15	0.3104	1.039	-3.1539	2.1778	1.3625	4.7574	0.2041	-0.0906	-0.0573	-0.0151	-0.0299	-0.055	0.265	-0.0414	-0.1742	0.1458	0.0394	-0.0083	-0.1017	0.0208	-0.0383	3.9249	-37.771	57.3222
16	0.3701	0.6574	0.836	0	-0.2269	1.3938	0.0367	0.0102	-0.0524	-0.0277	0.056	0.0299	0.037	0.0021	-0.0927	0.0592	-0.0107	0.0242	0.0051	0.0109	-0.0543	-1.7322	-28.5944	56.2041
17	2.4433	-0.9836	2.7873	0.546	-1.8161	5.141	-0.167	0.3495	0.2184	0.3556	-0.1615	0.5133	0.5188	0.1551	0.3285	0.1398	-0.076	0.008	-0.0852	-0.0275	-0.0584	-8.6674	-36.5203	49.681
18	1.7068	2.7838	-0.8821	0	-0.1639	0.8816	-0.0489	0.1903	0.0041	-0.1687	0.2104	0.0044	0.5458	-0.5304	-0.1615	0.0454	-0.0387	0.0221	0.0262	0.0269	-0.0602	-10.2317	-30.5481	55.2545
19	-0.1539	-2.7339	1.4112	0.1937	1.5482	3.5966	-0.0063	0.1996	-0.0797	-0.1253	0.0354	0.2625	0.2189	-0.1973	-0.0291	0.2612	0.0355	0.0501	0.1297	0.0734	-0.2725	-5.342	-24.854	38.6077
20	0.3715	0.2801	0.104	0	-0.0434	0.3672	-0.0116	-0.0092	0.1391	-0.0261	0.0658	-0.0476	0.0945	-0.1173	-0.0542	0.0196	-0.0031	0.0277	0.0468	0.0179	-0.0499	-10.1111	-19.7461	54.9589
21	1.8453	-0.097	-1.1177	0.4332	0.6216	0.1089	-0.1267	0.0762	0.1408	0.0347	0.0921	0.1095	0.0633	0.0929	0.0346	0.0738	0.011	0.029	-0.0341	0.0525	-0.0276	-1.8784	-9.2324	47.7918
22	0.257	-0.1075	-0.2579	0	0.2264	0.8195	-0.0079	-0.0306	-0.0022	-0.0688	-0.0105	-0.0007	-0.1168	0.0168	0.0184	0.0612	-0.0182	0.0342	-0.0283	0.0097	-0.0255	10.1538	-10.9456	52.7305
23	0.5738	-0.2607	-0.0429	0	0.1558	0.2977	0.0205	0.0468	0.0219	0.0262	-0.0239	0.0043	-0.0551	0.0484	0.0035	0.0455	-0.0131	0.0333	-0.0024	-0.0167	-0.0295	10.6974	-16.8835	58.478
24	-0.0458	0.2323	0.441	0	0.1859	0.2443	0.0412	-0.0351	-0.0081	0.004	-0.0138	-0.0516	0.0166	0.0082	-0.0274	0.065	-0.0044	0.0312	0.0076	-0.0071	-0.0573	4.8119	-23.0493	65.0047
25	8.0809	0.848	2.4976	0	2.9576	0.2345	-0.3106	0.3124	-0.4025	0.5279	0.1863	0.3331	-0.5476	-0.0679	0.1242	-0.2018	-0.0356	0.0203	0.1116	-0.0484	0.096	-3.2753	21.0893	13.9548
26	0.8061	0.0788	0.6926	0	-0.405	1.6218	-0.0463	-0.1235	0.1755	-0.0303	-0.0301	-0.0181	-0.0235	0.0126	0.0764	0.0158	0.0032	0.0066	0.0341	-0.0403	-0.0557	17.3009	22.748	26.1883
27	0.6243	0.004	0.0851	0	-0.4302	1.7703	0.0101	0.0443	0.153	0.0145	0.0363	-0.0452	-0.0733	0.0862	-0.0464	0.0345	-0.0163	0.0045	-0.0241	0.0071	-0.0049	19.4212	31.6739	10.9968
28	3.9109	-2.0208	-2.7252	8.0786	2.6392	0.0046	-0.029	0.2743	0.5149	-0.0891	-0.5427	-0.5495	0.0083	0.1342	0.5718	-0.0143	-0.1545	0.0945	-0.1763	0.0446	0.16	28.5859	34.5491	6.3695
29	3.4788	2.2433	-0.54	0	1.1763	-0.0644	-0.0021	0.2555	0.5035	-0.0941	0.3467	-0.0893	0.0184	0.4605	-0.3446	-0.0264	-0.0501	0.0226	0.0238	-0.0323	0.0102	31.1026	28.0711	10.4756
30	-0.0241	1.0157	1.8103	0.474	0.8967	5.0944	0.0436	-0.0053	0.4172	-0.0487	0.0833	-0.1832	0.1157	0.09	-0.1269	0.3079	-0.0165	-0.0255	-0.0824	0.0375	-0.2143	23.4724	24.5609	-4.0225
31	0.8768	-0.0035	-0.1678	0	0.4542	-0.0195	-0.0415	-0.0561	-0.0673	-0.1005	0.1103	-0	-0.0437	0.1025	-0.0688	-0.006	-0.0173	0.0125	0.047	-0.0188	-0.0239	30.4729	18.1526	11.227
32	0.8496	0.7285	0.5661	0.2103	0.0743	0.0557	-0.1443	-0.0033	-0.1549	-0.1403	0.1983	-0.1978	-0.0466	-0.0609	-0.0539	0.0321	0.0132	0.0132	-0.0227	-0.0493	0.0088	22.3675	6.9532	3.7466
33	0.1505	-1.489	1.1316	2.4376	-1.9601	2.2475	0.044	-0.1025	-0.3276	-0.2163	0.0091	-0.0689	-0.4202	0.2353	-0.0531	-0.0854	-0.0077	-0.0085	0.0869	0.0178	0.0342	31.0872	10.9033	20.829
34	0.3702	-0.1417	0.2019	0.1732	0.1953	0.4403	0.0156	-0.0591	-0.0505	-0.0422	0.015	0.0381	0.0392	-0.0191	-0.0305	0.0124	-0.0218	0.0008	-0.02	0.0193	0.0172	9.7801	10.8705	11.9476
35	2.8953	2.763	-0.8938	0.6434	2.9551	2.9326	0.0384	0.268	0.5458	0.1487	-0.0724	0.009	-0.0477	-0.3728	0.034	-0.0359	0.0094	-0.0269	0.0432	0.0318	0.0086	1.0721	25.8805	5.0921
36	0.2069	-0.0236	-0.0555	0	0.111	0.1785	-0.0018	-0.0682	0.0037	-0.0093	-0.0091	0.1046	0.0229	0.0242	0.0108	0.0304	-0.0066	0.0045	0.0143	0.0092	-0.0291	14.2168	19.4374	18.3797
37	-0.08	1.4171	0.7791	0	-0.9917	0.08	0.0073	-0.0109	0.0443	0.1214	0.0539	-0.0816	-0.095	0.0038	-0.0612	-0.3016	-0.1349	-0.0338	0.2828	0.1039	0.1109	-8.1196	21.3473	54.596
38	2.4085	-1.0671	2.0825	1.1265	1.9957	4.0304	0.0467	-0.1016	0.3256	0.2624	-0.3913	0.3274	0.0878	0.0164	0.3446	0.11	-0.0411	0.0663	0.013	-0.0279	-0.1681	9.4541	21.4311	73.833
39	0.8775	0.0015	-0.0922	0	-0.33	1.2755	-0.0134	-0.0574	0.1874	-0.0622	-0.0332	0.1644	0.1139	0.1613	0.0466	0.152	-0.0198	-0.0197	-0.0755	-0.0073	-0.0759	17.0223	29.3492	55.8419
40	1.4834	2.9575	-2.6327	4.2854	-0.8457	0.9879	-0.0236	-0.2194	0.2229	-0.0071	-0.3436	-0.1081	-0.0655	0.2111	0.3672	0.0907	-0.0683	-0.0589	-0.007	-0.008	-0.0645	26.5292	34.4163	52.1167
41	0.9746	0.9737	-0.2092	1.1884	2.7396	1.4699	-0.0286	-0.0666	0.0748	-0.0572	0.15	0.0737	0.1049	0.2107	-0.1214	0.1463	-0.0407	-0.0097	0.0255	-0.0293	-0.1506	27.3325	25.1266	53.6876
42	0.7037	2.7731	-1.7374	1.6491	2.4802	5.3232	-0.1839	-0.4298	-0.2849	-0.2759	-0.1618	-0.4183	0.127	0.3634	0.3457	-0.0381	0.0724	-0.0593	0.0521	-0.0011	-0.0612	31.0336	15.8164	56.6457
43	0.4349	1.2109	-0.1892	0	0.1803	0.0513	-0.2958	-0.1246	-0.1183	-0.1809	0.0675	0.011	0.0012	0.1483	0.2283	0.2021	0.0275	0.0196	-0.0463	-0.0019	-0.1318	22.9902	14.7404	53.5426
44	1.5896	0.7341	2.7648	1.0229	-0.3561	4.725	-0.3503	0.0046	-0.344	-0.0695	0.1814	-0.2449	0.0727	-0.0437	0.1689	0.0965	0.0198	0.0865	-0.1029	-0.0065	0.0025	23.4014	4.9772	52.6577
45	-0.0153	0.2775	0.1233	0.1002	0.1206	1.0346	-0.2666	-0.0953	0.0529	-0.1125	0.0338	0.0641	0.1497	0.0603	0.2328	0.234	-0.0269	0.046	-0.1378	0.0017	-0.0789	8.7299	8.4313	52.5176
46	0.0885	1.0927	1.007	0	1.4792	0.1029	-0.1442	-0.0024	0.1667	0.1144	-0.1463	0.1081	0.2828	-0.1023	0.2905	0.2089	0.0043	0.0801	-0.1091	0.0114	-0.0863	7.3448	12.7974	59.9693
47	1.8592	-1.8872	0.394	1.3451	1.1314	0.6353	0.0226	0.1696	0.0969	0.0392	0.1474	0.0703	-0.1031	-0.2045	-0.17	0.1067	0.024	-0.1484	-0.0994	0.0532	0.0207	-0.8418	25.2653	47.3669
48	0.2734	0.3388	-0.2674	0	0.1124	-0.0281	-0.1045	-0.0643	0.0311	-0.017	-0.0083	0.2491	0.0719	0.0973	0.1128	0.2166	0.0187	0.0186	-0.0946	0.0067	-0.103	11.3669	18.692	62.8103

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	{ A\|37 - A\|46 }
2	X-RAY DIFFRACTION	2	{ A\|47 - A\|76 }
3	X-RAY DIFFRACTION	3	{ A\|77 - A\|98 }
4	X-RAY DIFFRACTION	4	{ A\|99 - A\|108 }
5	X-RAY DIFFRACTION	5	{ A\|109 - A\|114 }
6	X-RAY DIFFRACTION	6	{ A\|115 - A\|122 }
7	X-RAY DIFFRACTION	7	{ A\|123 - A\|128 }
8	X-RAY DIFFRACTION	8	{ A\|129 - A\|172 }
9	X-RAY DIFFRACTION	9	{ A\|173 - A\|202 }
10	X-RAY DIFFRACTION	10	{ A\|203 - A\|269 }
11	X-RAY DIFFRACTION	11	{ A\|270 - A\|274 }
12	X-RAY DIFFRACTION	12	{ A\|275 - A\|318 }
13	X-RAY DIFFRACTION	13	{ B\|37 - B\|46 }
14	X-RAY DIFFRACTION	14	{ B\|47 - B\|76 }
15	X-RAY DIFFRACTION	15	{ B\|77 - B\|86 }
16	X-RAY DIFFRACTION	16	{ B\|87 - B\|99 }
17	X-RAY DIFFRACTION	17	{ B\|100 - B\|111 }
18	X-RAY DIFFRACTION	18	{ B\|112 - B\|122 }
19	X-RAY DIFFRACTION	19	{ B\|123 - B\|128 }
20	X-RAY DIFFRACTION	20	{ B\|129 - B\|171 }
21	X-RAY DIFFRACTION	21	{ B\|172 - B\|202 }
22	X-RAY DIFFRACTION	22	{ B\|203 - B\|241 }
23	X-RAY DIFFRACTION	23	{ B\|242 - B\|289 }
24	X-RAY DIFFRACTION	24	{ B\|290 - B\|318 }
25	X-RAY DIFFRACTION	25	{ C\|38 - C\|46 }
26	X-RAY DIFFRACTION	26	{ C\|47 - C\|69 }
27	X-RAY DIFFRACTION	27	{ C\|70 - C\|98 }
28	X-RAY DIFFRACTION	28	{ C\|99 - C\|112 }
29	X-RAY DIFFRACTION	29	{ C\|113 - C\|122 }
30	X-RAY DIFFRACTION	30	{ C\|126 - C\|128 }
31	X-RAY DIFFRACTION	31	{ C\|129 - C\|172 }
32	X-RAY DIFFRACTION	32	{ C\|173 - C\|201 }
33	X-RAY DIFFRACTION	33	{ C\|202 - C\|206 }
34	X-RAY DIFFRACTION	34	{ C\|207 - C\|269 }
35	X-RAY DIFFRACTION	35	{ C\|270 - C\|275 }
36	X-RAY DIFFRACTION	36	{ C\|276 - C\|318 }
37	X-RAY DIFFRACTION	37	{ D\|41 - D\|44 }
38	X-RAY DIFFRACTION	38	{ D\|45 - D\|62 }
39	X-RAY DIFFRACTION	39	{ D\|63 - D\|98 }
40	X-RAY DIFFRACTION	40	{ D\|99 - D\|112 }
41	X-RAY DIFFRACTION	41	{ D\|113 - D\|135 }
42	X-RAY DIFFRACTION	42	{ D\|136 - D\|152 }
43	X-RAY DIFFRACTION	43	{ D\|153 - D\|180 }
44	X-RAY DIFFRACTION	44	{ D\|181 - D\|202 }
45	X-RAY DIFFRACTION	45	{ D\|203 - D\|241 }
46	X-RAY DIFFRACTION	46	{ D\|242 - D\|269 }
47	X-RAY DIFFRACTION	47	{ D\|270 - D\|276 }
48	X-RAY DIFFRACTION	48	{ D\|277 - D\|318 }

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