PDB-6rmo: Structure of Plasmodium falciparum IMP-nucleotidase

ID or keywords:

Entry

Database: PDB / ID: 6rmo

Title

Structure of Plasmodium falciparum IMP-nucleotidase

Components

IMP-specific 5'-nucleotidase, putative

Keywords

HYDROLASE / nucleotidase / activator / native structure / BIOSYNTHETIC PROTEIN

Function / homology

Function and homology information

nicotinamide riboside biosynthetic process / nicotinic acid riboside biosynthetic process / inosine salvage / IMP-specific 5'-nucleotidase / IMP 5'-nucleotidase activity / IMP catabolic process / magnesium ion binding / ATP binding / cytoplasm
Similarity search - Function

Biological species

Plasmodium falciparum 3D7 (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.6 Å

Authors

Carrique, L. / Ballut, L. / Violot, S. / Aghajari, N.

Funding support

France, 1items

Citation

Journal: Nat Commun / Year: 2020
Title: Structure and catalytic regulation of Plasmodium falciparum IMP specific nucleotidase.
Authors: Carrique, L. / Ballut, L. / Shukla, A. / Varma, N. / Ravi, R. / Violot, S. / Srinivasan, B. / Ganeshappa, U.T. / Kulkarni, S. / Balaram, H. / Aghajari, N.

History

Deposition	May 7, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 15, 2020	Provider: repository / Type: Initial release
Revision 1.1	Jan 24, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6rmo.cif.gz	2.5 MB	Display	PDBx/mmCIF format
PDB format	pdb6rmo.ent.gz	2.1 MB	Display	PDB format
PDBx/mmJSON format	6rmo.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6rmo_validation.pdf.gz	570 KB	Display	wwPDB validaton report
Full document	6rmo_full_validation.pdf.gz	656.5 KB	Display
Data in XML	6rmo_validation.xml.gz	220.6 KB	Display
Data in CIF	6rmo_validation.cif.gz	301.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rm/6rmo ftp://data.pdbj.org/pub/pdb/validation_reports/rm/6rmo	HTTPS FTP

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Related structure data

Related structure data	6rmdSC 6rmeC 6rmwC 6rn1C 6rnhC 6rnw S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6rmd-1 3anq-d 3rik-d 6rnh-1 5oa2-d 6o3b-d 6tnp-d 5fwy-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) 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

6rmdSC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: IMP-specific 5'-nucleotidase, putative

B: IMP-specific 5'-nucleotidase, putative

C: IMP-specific 5'-nucleotidase, putative

D: IMP-specific 5'-nucleotidase, putative

E: IMP-specific 5'-nucleotidase, putative

F: IMP-specific 5'-nucleotidase, putative

G: IMP-specific 5'-nucleotidase, putative

H: IMP-specific 5'-nucleotidase, putative

I: IMP-specific 5'-nucleotidase, putative

J: IMP-specific 5'-nucleotidase, putative

K: IMP-specific 5'-nucleotidase, putative

L: IMP-specific 5'-nucleotidase, putative

M: IMP-specific 5'-nucleotidase, putative

N: IMP-specific 5'-nucleotidase, putative

O: IMP-specific 5'-nucleotidase, putative

P: IMP-specific 5'-nucleotidase, putative

832 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: IMP-specific 5'-nucleotidase, putative

B: IMP-specific 5'-nucleotidase, putative

C: IMP-specific 5'-nucleotidase, putative

D: IMP-specific 5'-nucleotidase, putative

defined by author&software
Evidence: gel filtration, SAXS
208 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: IMP-specific 5'-nucleotidase, putative

F: IMP-specific 5'-nucleotidase, putative

G: IMP-specific 5'-nucleotidase, putative

H: IMP-specific 5'-nucleotidase, putative

defined by author&software
208 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

I: IMP-specific 5'-nucleotidase, putative

J: IMP-specific 5'-nucleotidase, putative

K: IMP-specific 5'-nucleotidase, putative

L: IMP-specific 5'-nucleotidase, putative

defined by author&software
208 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

M: IMP-specific 5'-nucleotidase, putative

N: IMP-specific 5'-nucleotidase, putative

O: IMP-specific 5'-nucleotidase, putative

P: IMP-specific 5'-nucleotidase, putative

defined by author&software
208 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	148.960, 204.070, 149.280
Angle α, β, γ (deg.)	90.00, 90.02, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	IMP-specific 5'-nucleotidase, putative Mass: 51973.570 Da / Num. of mol.: 16 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Plasmodium falciparum 3D7 (eukaryote) / Gene: PF3D7_1206100 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A144A134, 5'-nucleotidase
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1305 / 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: 2.73 Å³/Da / Density % sol: 54.92 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop / Details: 0.1 M Tris pH 8.5, 8% (w/v) PEG 8,000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.973 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 27, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.973 Å / Relative weight: 1
Reflection	Resolution: 2.6→48.34 Å / Num. obs: 250293 / % possible obs: 91.7 % / Redundancy: 3 % / CC_1/2: 0.99 / Net I/σ(I): 7.5
Reflection shell	Resolution: 2.6→3.18 Å / Num. unique obs: 114842 / CC_1/2: 0.82

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Processing

Software

Name	Version	Classification
PHENIX	(1.17.1_3660: ???)	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6RMD

6rmd

Resolution: 2.6→48.3 Å / Cross valid method: FREE R-VALUE / σ(F): 1.83 / Phase error: 29.6

	R_factor	Num. reflection	% reflection
R_free	0.253	13486	5.39 %
R_work	0.2298	-	-
obs	0.2359	250293	91.71 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.6→48.3 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	51136	0	0	1305	52441

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	52185
X-RAY DIFFRACTION	f_angle_d	0.484	70480
X-RAY DIFFRACTION	f_dihedral_angle_d	19.975	19302
X-RAY DIFFRACTION	f_chiral_restr	0.04	7903
X-RAY DIFFRACTION	f_plane_restr	0.003	8895

LS refinement shell

Resolution: 2.6→3.16 Å

	R_factor	Num. reflection	% reflection
R_free	0.252	603	-
R_work	0.25	11440	-
obs	-	-	82 %

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	3.0858	0.6799	0.3031	3.7044	0.2541	0.7662	-0.0685	0.4412	0.528	-0.2534	0.1606	0.3905	-0.2398	0.2098	-0.1724	0.4416	0.0967	0.0238	1.1934	0.0765	0.5242	10.6445	19.6069	78.8014
2	0.3043	-0.033	-0.4541	1.7927	1.3234	2.3323	-0.3824	0.1357	-0.0221	0.2691	0.2761	-0.2833	-0.5652	0.724	-0.1596	0.5108	0.1094	-0.0101	0.8787	0.1059	0.4543	7.3952	9.9871	61.9003
3	0.685	-1.0241	-0.1983	1.8	1.3306	1.6548	-0.0156	-0.0235	0.1724	-0.0913	0.046	0.0631	-0.258	-0.0863	0.049	0.3317	0.0412	-0.0018	0.6701	0.0951	0.4288	-8.5925	24.5681	68.8906
4	1.6153	-0.1205	0.9631	0.5572	0.6605	1.7742	-0.016	-0.1124	-0.0619	-0.049	-0.0285	-0.0513	-0.0637	-0.1541	0.107	0.3921	0.0379	0.0252	0.7323	0.1203	0.2832	0.2156	25.861	82.1781
5	1.9766	0.4033	-0.5178	1.6682	-1.0864	1.6627	0.0342	0.1405	0.2076	-0.1907	-0.048	0.0757	-0.215	0.1003	0.0948	0.3746	0.0335	-0.0395	0.7012	0.0728	0.3803	34.0686	26.9775	71.3505
6	0.4056	0.32	-0.482	0.3069	0.4865	1.2107	-0.2421	0.5416	0.2034	-0.2197	0.2601	-0.1631	-0.3081	0.5312	-0.4174	0.6482	0.0265	0.0368	1.1335	0.199	0.4724	32.4135	29.8672	43.2174
7	1.7036	0.1555	-0.1821	0.9755	-0.1108	1.7399	0.2642	-0.0202	0.2325	-0.175	-0.1243	0.0041	-0.5321	0.5735	0.045	0.6163	0.0028	0.0719	0.9161	0.1152	0.4192	17.3766	22.3847	45.8645
8	1.8562	0.4411	1.0202	0.9725	0.2447	0.5561	-0.1841	0.3102	0.0696	0.2194	0.2233	0.4163	0.0754	0.1913	0.0167	0.5853	0.0129	0.1688	0.936	0.1036	0.4916	35.449	27.5436	51.7455
9	0.9538	-0.1191	-1.0432	2.7314	-1.3273	1.8831	0.1404	0.3284	-0.3753	-1.0855	-0.014	-0.3592	0.7474	-0.8102	0.1781	0.6507	0.0377	-0.1443	1.0601	0.1806	0.2698	34.8184	25.6783	64.6905
10	0.1732	0.9108	-0.5921	4.4104	-1.2515	5.3243	-0.2102	-0.7819	0.6974	0.2258	-0.2982	-0.109	-1.4433	0.0781	-0.1162	0.5255	0.0621	0.0069	0.8707	0.0822	0.3299	33.2924	35.799	77.3299
11	1.6693	-0.8171	0.6946	0.7086	-0.4562	0.9962	0.0681	0.2598	0.3462	0.066	-0.2531	-0.155	-0.3111	0.9894	-0.0541	0.3639	0.0039	-0.0791	1.2874	0.0891	0.7123	13.1168	-12.6102	79.3947
12	0.4761	0.3186	0.3046	1.8699	-0.7692	0.9523	-0.0381	-0.01	-0.1275	0.1476	-0.0201	-0.0251	-0.0832	-0.086	0.0574	0.2804	0.0544	0.0131	0.7319	0.1225	0.377	26.3541	-6.3347	92.5925
13	2.3377	-0.6544	0.7778	0.9596	-0.239	2.2716	-0.0351	-0.312	-1.1524	-0.4096	-0.0277	-0.2503	-0.2834	-0.2701	-0.0032	0.4115	0.1122	0.0277	0.6639	0.2141	0.5226	16.7713	-30.2905	99.057
14	2.5199	-0.6803	0.8823	1.579	-0.1497	1.5314	-0.2161	-0.3023	-1.1376	0.1002	0.1352	0.1885	0.4198	-0.2161	0.1263	0.5465	0.0695	0.0638	0.7582	0.2122	0.5161	8.6634	-32.654	102.3332
15	2.4292	0.5464	-0.7469	1.0303	-0.0868	2.7413	0.0202	0.0979	-0.2867	-0.1311	-0.2859	0.3721	0.2313	0.0794	-0.0379	0.3122	0.1082	-0.038	0.5854	0.083	0.4333	-4.7941	-23.7787	78.0899
16	0.3937	0.519	0.2911	0.5718	-0.021	0.4758	0.1224	0.7689	0.4932	0.0261	-0.0805	0.025	0.0666	0.3195	0.073	0.3893	0.0921	0.0387	0.8031	0.1818	0.4948	7.1075	-17.1033	93.7977
17	1.7245	0.4607	0.7591	1.6563	-0.2416	1.7162	-0.5584	0.2383	-0.1913	0.3015	0.2293	-1.2536	0.1617	0.0975	-0.0125	0.4106	0.139	-0.0054	0.706	0.0852	0.6271	30.124	-20.5001	95.2224
18	1.8841	-0.6139	-1.3505	1.0224	0.3937	3.4485	-0.2284	0.2793	0.003	0.0801	0.0587	0.1123	0.3116	-0.0451	0.0034	0.3765	0.0847	-0.0652	0.75	0.0659	0.3425	6.6856	-7.1372	53.662
19	2.142	-1.292	-0.0317	1.8294	0.3696	1.7884	-0.1064	0.0527	-0.2142	0.0172	-0.0043	-0.1388	0.2472	0.1574	0.0296	0.3971	0.0856	-0.0295	0.7198	0.1043	0.3597	17.155	-22.1182	54.888
20	2.0458	0.5653	0.626	1.4641	0.0938	1.3231	-0.2519	-0.0579	-0.7322	0.043	0.2038	-0.2275	0.6335	0.6205	-0.2116	0.7928	0.3694	0.0098	0.8866	0.0978	0.7805	35.8044	-36.4036	51.7804
21	1.6485	-0.2036	0.671	0.9469	0.1994	2.3452	0.0373	0.3827	-0.4137	-0.1566	-0.167	0.0989	-0.3159	-0.1693	0.0284	0.4174	0.0365	-0.0117	0.76	0.0604	0.5557	44.7129	-15.9465	68.8214
22	2.4587	-0.3108	-1.6955	1.4534	0.0977	2.3052	-0.063	-0.2651	-0.1051	-0.2645	-0.0436	-0.1456	0.4384	0.2069	0.0759	0.4863	0.1757	-0.0141	0.7306	0.0891	0.4904	20.3039	-24.7914	53.2487
23	1.0435	-0.0887	1.3143	1.5445	0.0153	1.9273	0.3198	-1.0332	-0.4414	-0.2318	0.0965	0.3725	0.1356	-0.1715	-0.2475	0.7493	-0.0025	-0.1493	1.2907	0.1096	0.5791	97.5907	16.4992	-6.4475
24	1.5417	1.4175	-0.2657	2.4179	-1.0661	0.6031	-0.0394	-0.0728	0.012	0.0413	-0.0073	-0.0719	-0.0297	0.0971	-0.1023	0.3302	0.1031	-0.0042	0.6529	0.1239	0.3419	112.7175	16.0886	5.0819
25	2.4229	0.0817	0.9185	0.4836	0.4352	1.786	-0.0613	0.0328	0.2607	-0.0996	-0.0445	0.0231	-0.0231	0.0307	0.0794	0.379	0.0383	0.0323	0.6462	0.1418	0.3938	110.6953	29.8612	-15.7179
26	2.1985	0.9331	1.3898	1.7217	-0.7019	2.016	0.3286	-0.7374	-0.0867	0.3184	-0.1838	-0.3312	-0.2233	-0.058	0.0694	0.5663	0.0484	0.0109	0.7009	0.0799	0.3561	114.346	25.7753	10.5624
27	2.0271	-0.5197	-0.431	1.6772	1.1695	1.5667	-0.0501	-0.2119	0.0439	0.0429	-0.0372	0.1066	-0.1735	-0.1825	0.0403	0.3267	0.0864	-0.0191	0.6432	0.0874	0.4152	73.3838	22.9326	-5.2884
28	0.6912	-0.2731	0.4907	2.4631	-0.6595	1.7606	-0.0001	0.5108	1.1099	-0.3097	-0.2876	-0.7924	-0.7203	0.2847	0.2939	0.6262	0.0916	0.0005	0.6208	0.0293	1.0407	73.6921	46.5442	11.6829
29	1.3695	-0.3782	0.3079	0.638	-0.3806	0.8458	-0.1381	-0.4274	-0.089	0.529	0.1889	0.4496	-0.3684	-0.7185	0.0349	0.6462	0.1705	0.0683	1.1561	-0.0663	0.4208	75.366	30.0932	25.7324
30	2.8955	-1.6742	0.7484	1.3236	0.5901	2.5263	0.2673	0.1379	0.4106	-0.2145	-0.2619	0.1352	-0.3455	-0.5094	-0.0692	0.4127	0.1045	-0.0026	0.9332	0.0481	0.3442	89.6315	21.6268	23.2889
31	0.6759	0.0556	-0.0284	0.2845	-0.0958	0.5628	-0.4511	-0.0908	-0.3015	-0.1167	0.0926	-0.0407	0.5949	-0.6642	0.0026	0.4956	-0.0865	0.0948	1.1017	-0.0103	0.3439	72.0127	27.5991	17.2475
32	2.8477	1.7889	-1.1493	5.0194	0.8182	3.3118	-0.6678	-0.5246	-0.3043	0.4709	0.0557	0.6897	0.5577	-0.0729	-0.1197	0.4921	-0.005	0.0649	0.9878	0.0612	0.4185	72.0099	25.6696	4.4644
33	1.1164	0.5554	0.1513	5.7474	0.2554	6.6607	0.224	0.6852	0.7539	-0.5676	-0.0584	0.4972	-0.4391	-0.1098	-0.0531	0.5275	0.0434	0.0364	0.8052	0.0977	0.3908	74.5739	36.1879	-9.0216
34	2.6879	-1.743	-0.9317	1.8191	-0.2717	0.3466	-0.0481	-0.2816	-0.5192	0.2058	0.0987	-0.08	0.163	0.2217	-0.3256	0.356	0.0017	-0.0746	0.9131	0.0772	0.5263	86.2512	-7.6387	-13.2138
35	1.4029	-0.3526	0.2585	0.3788	0.3404	1.2092	-0.0009	0.1796	-0.1921	-0.0738	-0.0193	0.0178	0.1384	0.0487	-0.0603	0.3953	0.0089	0.008	0.6452	0.091	0.4182	94.5754	-19.9141	-23.9868
36	1.2035	-0.2555	-0.7783	0.882	-0.3946	1.4245	0.2578	-0.2844	0.0545	0.3354	-0.0047	0.0523	-0.4021	0.0539	0.0161	0.4534	0.067	-0.0425	0.6144	0.0778	0.335	101.0877	-7.2561	15.6181
37	1.7381	-0.2726	0.2374	3.8489	-0.777	2.4859	0.5537	-0.6411	0.1152	-0.4583	0.4664	0.0943	-0.4876	-0.5734	0.2892	0.4563	-0.0075	0.0801	1.1374	0.1099	0.5135	88.7002	-5.9976	22.413
38	1.3579	1.0728	0.2451	0.7172	-0.7489	1.0309	0.0777	-0.3879	-0.437	-0.0173	-0.1437	-0.0811	0.359	-0.2303	-0.0156	0.4836	-0.0229	0.0086	0.7277	0.0597	0.3557	96.1055	-21.6663	11.6374
39	2.664	-0.2681	1.2522	1.7573	-0.3094	3.4741	-0.1291	0.3396	-1.116	-0.1601	0.185	0.0374	0.2062	-0.4966	-0.0039	0.6209	-0.0318	-0.0034	0.8747	0.0896	0.5182	80.1575	-35.4059	14.7441
40	1.5916	-1.6776	0.2384	2.0607	-0.4772	2.1134	0.0272	0.498	-0.8562	-0.5782	-0.2235	0.7921	0.2909	0.644	-0.1939	0.9889	-0.2748	-0.1295	1.0919	0.215	0.746	76.6646	-41.1079	14.6954
41	1.3927	-0.6053	-0.4449	2.5543	0.5113	1.9117	-0.0664	0.0103	-0.4064	0.9173	0.0108	0.7016	0.3338	-0.3457	0.0153	0.5989	-0.1935	-0.031	1.2969	0.3433	0.6954	66.7901	-31.7555	20.1859
42	1.5864	0.0162	0.8088	3.4825	0.2278	1.0116	-0.0439	0.7242	-0.0626	0.8189	-0.6773	-0.7253	0.2156	-0.5099	-0.2141	0.0359	0.1366	-0.0064	0.9661	0.2649	0.5109	57.27	-14.4287	1.2132
43	1.7693	-0.2534	-0.269	1.2226	-0.5447	2.3704	-0.3915	-0.2393	-0.2026	0.3737	0.0037	0.006	0.1257	0.1867	0.0284	0.4158	0.0525	0.0219	0.8971	0.1062	0.4403	65.666	-15.9044	-1.137
44	0.0846	0.144	0.0073	0.8837	0.5171	0.7038	0.2626	-0.3607	0.2166	0.4554	-0.3999	0.0017	0.3153	-0.1529	-0.4297	0.5408	0.0612	0.0168	0.9771	0.1071	0.3159	75.5732	-22.9175	19.3136
45	3.7307	-0.2899	-2.0368	3.8126	2.5666	5.3492	-0.4064	0.6973	0.4222	-0.0068	-0.0414	0.7121	0.1823	-1.0202	-0.2844	0.3545	-0.0665	0.0672	0.8009	0.084	0.4706	83.9942	-18.5852	11.5741
46	3.4319	0.2213	-0.251	4.1877	0.0634	3.2425	0.3094	-0.2448	-0.6435	0.4717	-0.0199	-0.559	1.0629	0.2744	0.1912	0.6714	-0.1172	0.0423	0.6018	0.2071	0.6977	97.3258	-31.0157	13.9971
47	1.3738	-0.0498	-0.5896	1.0311	0.5004	1.7302	-0.0774	-0.4279	-0.3892	0.0224	-0.1045	-0.4738	0.3763	0.7649	0.3082	0.6132	0.2905	0.1481	1.5789	0.3566	0.8192	14.0233	17.4456	-9.4374
48	1.0049	0.7026	-0.2974	1.3707	-1.0181	1.9191	-0.0955	0.2369	0.2436	-0.1988	-0.0417	-0.0072	0.0804	0.1408	0.0138	0.346	0.1053	0.0434	0.6566	0.0497	0.3282	27.8705	7.7608	-22.5318
49	2.8458	-1.0308	0.9041	4.2735	-2.4667	1.4718	0.3027	-0.425	0.1435	0.5421	-0.1925	-0.4077	-0.3334	-0.4641	0.1	0.5178	-0.0028	0.0402	0.7626	0.1734	0.3567	18.5066	30.3733	-25.8118
50	0.8809	-0.3541	-0.57	1.014	0.1959	1.3276	0.0937	0.1969	0.4748	-0.1287	-0.0901	-0.1474	-0.4674	-0.1445	0.0637	0.4464	0.083	-0.0256	0.7232	0.1724	0.4691	6.6921	35.3818	-28.22
51	1.9223	-0.4837	-0.4619	1.5779	-0.6926	0.9632	-0.6757	-0.0817	0.9244	0.3637	-0.1276	0.0914	-1.3945	0.4382	0.1949	0.7052	-0.0084	-0.2275	0.7316	0.0485	0.5809	-0.056	38.6559	-5.8281
52	0.2006	0.3101	-0.5018	0.0804	-0.4131	1.1466	-0.0789	0.0618	-0.1617	0.0475	-0.1084	-0.0867	0.1106	0.1869	0.073	0.3577	0.0343	-0.0127	0.7271	0.1266	0.4607	5.025	21.9594	-20.7268
53	6.0279	-1.6778	-0.9883	3.9529	-0.731	1.5613	0.0724	0.0589	0.7723	-0.1627	0.0316	-0.6347	0.07	0.4334	0.1036	0.2911	-0.0642	-0.0672	0.7692	0.0953	0.5229	30.0918	25.6589	-26.0727
54	0.6661	0.5543	-0.201	1.7195	1.3628	1.5186	0.1905	-0.1645	0.0807	0.0905	-0.0278	-0.2014	0.0962	0.2811	-0.0602	0.3896	0.0583	0.0095	0.7193	0.1238	0.2895	8.4275	14.9811	15.6233
55	1.6002	1.4852	0.389	2.211	0.8707	1.3617	-0.1604	0.1027	0.4189	-0.2499	0.0058	-0.197	-0.5681	0.4655	0.0658	0.5041	-0.0478	-0.0232	0.7871	0.1591	0.5334	22.976	34.8319	13.2737
56	1.6961	-0.513	-1.3664	0.6513	1.0641	1.6166	0.1869	-0.3182	0.2471	-0.0281	0.0253	-0.2211	-0.4847	0.491	-0.0593	0.5304	-0.0777	-0.0161	0.9702	0.1029	0.4972	40.3215	30.583	8.2343
57	4.523	1.7494	3.1944	2.7072	0.2002	4.4365	0.8497	0.5389	-0.7544	0.4657	0.5174	0.0305	0.3247	0.7928	1.5461	0.44	0.071	0.1162	0.8866	0.044	0.4357	26.105	25.1468	15.7885
58	2.6553	1.0189	1.2296	3.6122	0.641	5.4716	0.1276	0.4965	0.8695	0.5904	-0.2639	0.2566	-0.0499	-0.4041	-0.1272	0.4555	-0.0342	0.0644	0.715	0.1218	0.5433	13.8758	32.6449	14.1244
59	1.2694	-0.0541	-0.3167	1.3849	1.4531	1.3924	-0.0751	-0.9886	0.0224	0.3523	0.2526	-0.1093	0.0818	-0.5642	-0.2744	0.7036	0.0736	0.0654	1.1155	0.2268	0.5035	7.9544	-14.1108	-6.4737
60	0.9615	1.3193	0.6967	2.0495	1.411	1.3673	0.0096	0.0195	0.0131	-0.0268	-0.0622	0.1167	0.0313	-0.0354	0.0563	0.369	0.1073	0.0167	0.6537	0.0969	0.3285	-4.3053	-10.6942	4.6648
61	2.6499	0.8908	-1.3313	0.6231	0.2537	1.1012	-0.1133	0.0278	-0.4276	-0.194	0.0124	-0.0124	0.1522	-0.0563	0.0963	0.4431	0.025	-0.0148	0.6867	0.1035	0.3901	-1.9632	-26.6961	-17.4369
62	3.5544	-0.3068	1.6551	2.1648	0.7391	1.183	-0.1647	-0.2886	-0.0119	0.0964	0.0951	0.0004	0.0141	-0.1832	-0.0668	0.4182	0.0267	-0.0478	0.6211	0.0699	0.3553	-6.9184	-17.7749	3.533
63	3.6759	-0.9184	2.7568	2.484	-1.2184	3.2565	-0.0712	-0.0223	0.1241	0.2255	-0.0259	-0.0039	-0.0186	0.3021	-0.0104	0.3165	0.0544	0.0364	0.635	0.0759	0.3198	34.5748	-7.2029	-11.7111
64	1.6057	-0.7278	-0.3181	1.0049	-1.7517	1.2829	-0.0696	-0.3084	-0.1472	0.0015	-0.0275	0.008	-0.1171	0.3305	-0.0699	0.2495	0.0495	0.029	0.7364	0.1599	0.3665	34.9825	-16.0839	-6.5087
65	1.193	-0.3434	-0.1002	3.0835	0.1368	3.3672	0.2197	-0.5666	-0.8551	0.3867	-0.175	0.3177	0.7577	-0.2946	-0.0912	0.542	0.0493	-0.0092	0.7911	0.1992	0.6483	33.7219	-37.4211	12.663
66	1.4972	-1.2077	-0.1577	0.8633	-0.1313	1.8812	0.1714	-0.1257	-0.2894	0.0269	-0.0069	0.0391	0.4809	0.4981	-0.0293	0.5824	0.1631	-0.0388	0.7676	0.0807	0.4088	20.3633	-17.9292	26.086
67	2.1279	-0.6568	-1.052	0.6741	0.4719	0.5208	0.2598	0.0086	0.0195	-0.3317	-0.2718	0.0885	-0.4952	-0.035	0.1292	0.6457	0.1522	-0.0943	0.9639	0.1203	0.4108	31.0484	-18.8239	19.2394
68	1.1349	0.6843	1.4849	2.9282	-0.7426	3.9526	-0.1611	-0.7039	0.0756	0.4049	-0.0427	-0.218	-0.4327	0.0757	0.094	0.4499	-0.0602	-0.0346	0.8797	0.0876	0.3479	34.9154	-19.8416	7.1863
69	2.7016	-0.6306	0.3153	2.7975	-1.3052	3.8314	0.1013	0.5739	-0.3856	-0.261	0.0577	-0.3476	0.3436	-0.2537	0.0122	0.4854	0.0853	0.0656	0.5977	0.0954	0.4018	33.3681	-27.3341	-5.2153
70	1.6482	0.5091	0.2253	1.3298	0.4955	2.4004	-0.3087	0.0963	-0.2759	0.2605	0.1037	0.4238	0.5965	-0.9543	1.4985	0.8424	0.0845	0.4043	1.4143	0.328	1.0556	93.2043	17.4281	78.4215
71	1.3232	0.9936	0.7318	1.9883	0.8888	1.3429	0.0188	0.005	0.153	0.0161	-0.0731	0.0502	-0.2103	-0.0822	0.0468	0.3769	0.0903	0.0526	0.637	0.0936	0.3368	84.8852	20.8271	94.8538
72	1.7941	0.0929	-0.7359	0.436	0.8581	2.3537	0.057	-0.171	0.059	-0.0473	-0.1046	-0.0413	-0.2334	0.0721	0.0679	0.3624	0.0807	-0.0099	0.6999	0.1195	0.3911	106.2623	28.4514	88.506
73	1.7341	-0.6927	-0.187	1.8433	1.0481	3.1909	-0.4489	-0.1165	0.0536	0.1176	-0.1254	0.7282	0.0339	-0.5231	-0.0308	0.3653	0.1231	0.0241	0.5919	0.0902	0.7082	77.7484	25.5603	95.1395
74	1.5601	-0.0269	1.261	0.8437	-1.3394	2.9175	0.2376	0.194	0.2387	-0.2491	-0.1435	-0.1356	0.5159	0.1529	-0.0216	0.425	0.0813	0.0611	0.654	0.0905	0.3352	100.6962	12.7654	53.4151
75	1.2396	-1.3824	-0.6234	3.7629	-1.0946	3.0796	0.2429	0.1388	-0.3533	-0.0649	-0.123	-0.0227	0.3893	-0.2352	-0.1478	0.3752	0.0546	-0.1203	1.0275	0.1189	0.4023	88.5637	11.6016	46.6094
76	2.2529	-0.7603	0.57	0.7714	-0.6165	1.29	-0.0393	-0.007	0.6025	0.0972	0.0947	-0.0092	-0.6809	-0.1359	-0.0224	0.6201	0.1314	0.0688	0.7651	0.1194	0.5163	86.9523	35.4789	56.168
77	1.4379	0.3714	-1.6924	0.5753	-0.5596	1.1751	0.0243	0.5935	0.3895	-0.1106	0.0776	0.13	-0.0292	-0.4423	-0.1447	0.5305	0.0937	-0.0787	0.9866	0.1671	0.592	66.3134	26.5751	60.9232
78	4.8802	-2.049	3.1224	4.2792	2.3297	5.8137	-0.5504	-0.9167	-1.3471	0.3429	0.4343	1.3655	0.1272	-1.17	-0.3092	0.4392	0.0525	0.0883	1.3354	0.1123	0.7187	82.8976	23.0726	57.9579
79	4.2586	-0.7936	2.3878	4.2077	-1.5065	1.6941	0.2332	0.7276	0.92	-0.31	-0.062	-0.4674	-0.9722	0.2885	0.3955	0.6184	0.0762	-0.0383	0.7879	0.23	0.5459	97.4336	36.1069	55.1942
80	0.3172	-0.4503	0.0536	1.2694	-0.3554	2.7477	-0.5173	-0.0816	-0.0628	0.901	0.2972	0.0881	-0.2035	-0.2513	-1.0107	0.7852	0.2042	-0.075	1.2629	0.2132	0.5744	102.3419	-13.8047	79.5447
81	0.4828	-0.0241	0.4932	1.731	-0.6398	2.5087	-0.1379	-0.1459	-0.0925	-0.198	0.1425	0.5065	0.9276	-0.8959	-0.0086	0.6266	0.0092	-0.0316	0.8605	0.0512	0.4706	100.6013	-4.5593	61.6126
82	0.3952	-1.1964	-0.1065	2.1257	-1.1535	0.4204	0.032	-0.1752	0.1193	-0.0638	0.0611	-0.2448	0.0183	-0.0009	0.0155	0.3587	0.0396	0.0007	0.7206	0.1258	0.3372	113.8603	-6.1946	62.9339
83	0.5854	0.135	-0.9295	1.1299	-0.2995	3.7226	0.2092	-0.259	-0.2978	-0.2072	-0.123	0.4788	0.6326	0.1345	-0.0269	0.3897	0.0964	-0.0441	0.762	0.0992	0.5181	114.7947	-31.1932	71.5704
84	1.3773	-0.6084	-0.3735	1.6791	0.6843	2.1104	-0.1077	0.5182	-0.2766	0.02	0.1271	0.5427	1.2854	-0.1439	-0.0693	0.6569	0.1311	0.0593	0.6355	0.1015	0.7621	120.262	-36.424	73.3038
85	0.5922	0.1518	-0.0645	1.7624	0.6816	2.0748	0.0718	-1.1369	-0.6039	0.0995	0.2188	-0.318	0.3253	0.5659	0.0512	0.369	0.1354	0.0381	1.0225	0.2082	0.4741	122.7267	-28.6298	86.7246
86	2.8871	-0.9791	0.818	0.8413	-0.9511	2.3354	0.2102	-0.3105	-0.4685	0.0558	-0.2577	0.1468	0.3698	0.0545	-0.1648	0.3914	0.0546	0.0008	0.6964	0.0636	0.3557	96.9876	-24.2666	93.0847
87	0.8083	-0.2867	-0.2426	0.6457	0.2308	0.4397	-0.1498	-0.1268	0.1149	0.141	0.066	-0.0749	-0.4624	-0.7061	-0.1895	0.418	0.1384	-0.0202	0.8884	0.0757	0.3648	112.8102	-17.2489	81.5168
88	2.2286	-1.5317	-0.6913	3.4185	0.6973	4.1077	0.1795	0.5118	0.2863	-0.7271	0.0465	-0.5171	0.1378	-0.3879	0.4683	0.5081	0.1129	-0.0446	0.899	0.1467	0.2432	114.3723	-20.4291	58.3764
89	1.8412	0.0277	0.1565	1.917	0.472	1.0961	0.0262	0.2237	0.2575	-0.1999	-0.1396	0.2655	0.0607	-0.0953	0.0702	0.3334	0.0417	0.0321	0.6334	0.1042	0.4004	72.8236	-12.9243	77.6668
90	2.1831	1.8113	-1.9595	1.0305	-1.4846	2.3186	-0.2383	0.5328	-0.4665	-0.2344	0.1225	0.0032	0.4113	-0.1716	0.0734	0.63	0.0371	-0.0158	0.8621	-0.0131	0.5497	79.5406	-26.9306	50.3607
91	5.1409	-0.3886	1.5656	3.6741	0.5873	5.0747	-0.3836	0.3309	-0.3777	0.1851	0.3978	0.1709	-0.2971	-0.1431	0.0112	0.4146	0.0651	-0.0376	0.8997	0.0152	0.3795	73.5152	-25.1148	70.5562

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 15 through 38 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 39 through 83 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 84 through 265 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 266 through 444 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 59 through 243 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 244 through 295 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 296 through 363 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 364 through 382 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 383 through 416 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 417 through 442 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 11 through 60 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 61 through 184 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 185 through 211 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 212 through 274 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 275 through 348 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 349 through 409 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 410 through 444 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 60 through 99 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 100 through 211 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 212 through 274 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 275 through 370 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 371 through 444 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 12 through 60 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 61 through 211 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 212 through 409 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 410 through 444 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 60 through 211 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 212 through 243 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 244 through 295 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 296 through 363 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 364 through 382 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 383 through 416 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 417 through 444 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 9 through 83 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 84 through 443 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 60 through 99 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 100 through 121 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 122 through 184 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 185 through 211 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 212 through 243 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 244 through 274 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 275 through 296 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 297 through 363 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 364 through 393 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 394 through 416 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 417 through 444 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 12 through 60 )
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 61 through 158 )
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 159 through 184 )
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 185 through 296 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 297 through 331 )
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 332 through 409 )
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 410 through 444 )
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 59 through 144 )
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 145 through 211 )
56	X-RAY DIFFRACTION	56	chain 'J' and (resid 212 through 382 )
57	X-RAY DIFFRACTION	57	chain 'J' and (resid 383 through 404 )
58	X-RAY DIFFRACTION	58	chain 'J' and (resid 405 through 444 )
59	X-RAY DIFFRACTION	59	chain 'K' and (resid 8 through 52 )
60	X-RAY DIFFRACTION	60	chain 'K' and (resid 53 through 211 )
61	X-RAY DIFFRACTION	61	chain 'K' and (resid 212 through 382 )
62	X-RAY DIFFRACTION	62	chain 'K' and (resid 383 through 444 )
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 58 through 99 )
64	X-RAY DIFFRACTION	64	chain 'L' and (resid 100 through 174 )
65	X-RAY DIFFRACTION	65	chain 'L' and (resid 175 through 265 )
66	X-RAY DIFFRACTION	66	chain 'L' and (resid 266 through 348 )
67	X-RAY DIFFRACTION	67	chain 'L' and (resid 349 through 382 )
68	X-RAY DIFFRACTION	68	chain 'L' and (resid 383 through 404 )
69	X-RAY DIFFRACTION	69	chain 'L' and (resid 405 through 444 )
70	X-RAY DIFFRACTION	70	chain 'M' and (resid 12 through 60 )
71	X-RAY DIFFRACTION	71	chain 'M' and (resid 61 through 243 )
72	X-RAY DIFFRACTION	72	chain 'M' and (resid 244 through 409 )
73	X-RAY DIFFRACTION	73	chain 'M' and (resid 410 through 444 )
74	X-RAY DIFFRACTION	74	chain 'N' and (resid 59 through 99 )
75	X-RAY DIFFRACTION	75	chain 'N' and (resid 100 through 121 )
76	X-RAY DIFFRACTION	76	chain 'N' and (resid 122 through 243 )
77	X-RAY DIFFRACTION	77	chain 'N' and (resid 244 through 393 )
78	X-RAY DIFFRACTION	78	chain 'N' and (resid 394 through 416 )
79	X-RAY DIFFRACTION	79	chain 'N' and (resid 417 through 444 )
80	X-RAY DIFFRACTION	80	chain 'O' and (resid 8 through 38 )
81	X-RAY DIFFRACTION	81	chain 'O' and (resid 39 through 83 )
82	X-RAY DIFFRACTION	82	chain 'O' and (resid 84 through 174 )
83	X-RAY DIFFRACTION	83	chain 'O' and (resid 175 through 211 )
84	X-RAY DIFFRACTION	84	chain 'O' and (resid 212 through 243 )
85	X-RAY DIFFRACTION	85	chain 'O' and (resid 244 through 274 )
86	X-RAY DIFFRACTION	86	chain 'O' and (resid 275 through 348 )
87	X-RAY DIFFRACTION	87	chain 'O' and (resid 349 through 409 )
88	X-RAY DIFFRACTION	88	chain 'O' and (resid 410 through 444 )
89	X-RAY DIFFRACTION	89	chain 'P' and (resid 58 through 174 )
90	X-RAY DIFFRACTION	90	chain 'P' and (resid 175 through 382 )
91	X-RAY DIFFRACTION	91	chain 'P' and (resid 383 through 444 )

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