PDB-4mlg: Structure of RS223-Beta-xylosidase

ID or keywords:

Entry

Database: PDB / ID: 4mlg

Title

Structure of RS223-Beta-xylosidase

Components

Beta-xylosidase

Xylan 1,4-b-xylosidase

Keywords

HYDROLASE /

beta-propeller /

beta-xylosidase

Function / homology

Function and homology information

xylan 1,4-beta-xylosidase / xylan 1,4-beta-xylosidase activity / carbohydrate metabolic process /

metal ion binding
Similarity search - Function

Biological species

uncultured organism (environmental samples)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Jordan, D. / Braker, J. / Wagschal, K. / Lee, C. / Dubrovska, I. / Anderson, S. / Wawrzak, Z.

Citation

Journal: To be Published
Title: Structure of RS223-Beta-xylosidase
Authors: Jordan, D. / Braker, J. / Wagschal, K. / Lee, C. / Dubrovska, I. / Anderson, S. / Wawrzak, Z.

History

Deposition	Sep 6, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 17, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 15, 2017	Group: Refinement description / Category: software
Revision 1.2	Sep 20, 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 / struct_site 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_label_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_label_asym_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4mlg.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb4mlg.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	4mlg.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ml/4mlg ftp://data.pdbj.org/pub/pdb/validation_reports/ml/4mlg	HTTPS FTP

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Related structure data

Related structure data	3qedS S: Starting model for refinement
Similar structure data	6yn2-d 5mj7-d 6hgw-1 6yl4-1 4c4z-d 3men-1 4re0-1 3men-2 6hgv-1 5w6b-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) 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

3qedS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Beta-xylosidase

B: Beta-xylosidase

C: Beta-xylosidase

D: Beta-xylosidase

E: Beta-xylosidase

F: Beta-xylosidase

G: Beta-xylosidase

H: Beta-xylosidase

I: Beta-xylosidase

J: Beta-xylosidase

K: Beta-xylosidase

L: Beta-xylosidase

hetero molecules

453 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Beta-xylosidase

B: Beta-xylosidase

hetero molecules

defined by author&software
75.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Beta-xylosidase

D: Beta-xylosidase

hetero molecules

defined by author&software
75.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Beta-xylosidase

F: Beta-xylosidase

hetero molecules

defined by author&software
75.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Beta-xylosidase

H: Beta-xylosidase

hetero molecules

defined by author&software
75.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

I: Beta-xylosidase

J: Beta-xylosidase

hetero molecules

defined by author&software
75.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

K: Beta-xylosidase

L: Beta-xylosidase

hetero molecules

defined by author&software
75.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	124.525, 148.702, 125.648
Angle α, β, γ (deg.)	90, 112.87, 90
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Beta-xylosidase / Xylan 1,4-b-xylosidase Mass: 37545.148 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) uncultured organism (environmental samples) Gene: rs223-bx / Plasmid: pET29-rs223-bx / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)pLysE / References: UniProt: I7EUE2, xylan 1,4-beta-xylosidase
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	... ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 630 / 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: 2.38 Å³/Da / Density % sol: 48.3 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.4 Details: 20% PEG 3350, 100mM Bis-Tris, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K

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Data collection

Diffraction

Mean temperature: 110 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-G / Wavelength: 0.97857 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Nov 27, 2011 / Details: beryllium lens

Radiation

Monochromator: C(111) diamond laue monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97857 Å / Relative weight: 1

Reflection

Resolution: 2.7→30 Å / Num. all: 116468 / Num. obs: 115303 / % possible obs: 99 % / Observed criterion σ(F): 1.4 / Observed criterion σ(I): 2 / Redundancy: 4.7 % / R_merge(I) obs: 0.124 / Χ²: 1.008 / Net I/σ(I): 11.5

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique all	Χ²	% possible all
2.7-2.75	4.3	0.681	2.05	5661	1.003	97.3
2.75-2.8	4.4	0.59	2.43	5665	1.002	97.9
2.8-2.85	4.5	0.538	2.72	5703	1.012	98.3
2.85-2.91	4.6	0.487	3.1	5748	1.014	98.7
2.91-2.97	4.6	0.43	3.57	5714	1.009	98.8
2.97-3.04	4.7	0.363	4.2	5746	1.003	98.8
3.04-3.12	4.8	0.288	5.36	5742	1.01	98.8
3.12-3.2	4.8	0.243	6.33	5744	1.01	99
3.2-3.29	4.8	0.203	7.53	5764	1.012	99
3.29-3.4	4.9	0.183	8.4	5725	1.012	98.8
3.4-3.52	4.9	0.169	8.94	5739	1.002	99.2
3.52-3.66	4.5	0.166	7.69	5784	1.012	99.1
3.66-3.83	4.6	0.147	8.99	5782	1.007	98.8
3.83-4.03	4.8	0.107	13.5	5769	1.004	99.6
4.03-4.28	4.9	0.086	17.19	5777	1.013	99.3
4.28-4.61	4.8	0.072	20.14	5830	1.005	99.5
4.61-5.07	4.8	0.065	22.25	5777	1.008	99.4
5.07-5.8	4.8	0.066	22.09	5847	1.012	99.6
5.8-7.3	4.8	0.066	22.11	5865	1.008	99.6
7.3-30	4.7	0.049	27.38	5921	1.007	99.7

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
PHENIX	1.8.1_1168	refinement
PDB_EXTRACT	3.11	data extraction
BLU-MAX		data collection
HKL-2000		data reduction
HKL-2000		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 3QED

3qed

Resolution: 2.7→29.2 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.7761 / SU ML: 0.33 / σ(F): 1.33 / Phase error: 29.02 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2569	5740	4.99 %	random
R_work	0.2098	-	-	-
obs	0.2122	115029	98.35 %	-
all	-	116959	-	-

Solvent computation

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

Displacement parameters

B_iso max: 290.6 Å² / B_iso mean: 74.8603 Å² / B_iso min: 28.6 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→29.2 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	31640	0	132	630	32402

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	32810
X-RAY DIFFRACTION	f_angle_d	0.649	44573
X-RAY DIFFRACTION	f_chiral_restr	0.048	4343
X-RAY DIFFRACTION	f_plane_restr	0.003	5818
X-RAY DIFFRACTION	f_dihedral_angle_d	10.854	11977

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	Num. reflection obs	% reflection obs (%)
2.7-2.78	0.3428	566	0.2907	3146	3294	10921	93.6
2.78-2.9	0.3447	558	0.2803	3588	3813	11484	98.5
2.9-3.03	0.3332	576	0.276	3620	3812	11490	98.7
3.03-3.19	0.305	605	0.2481	3634	3824	11531	98.9
3.19-3.39	0.2821	563	0.2395	3646	3812	11550	98.9
3.39-3.65	0.3123	608	0.2563	3644	3846	11449	98.2
3.65-4.01	0.3018	568	0.2401	3604	3802	11474	98.1
4.01-4.59	0.1977	537	0.1538	3629	3836	11627	99.4
4.59-5.78	0.1922	554	0.1462	3684	3855	11676	99.5
5.78-29.2	0.1909	605	0.1763	3635	3843	11827	99.6

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	2.1251	-0.1409	0.8081	2.1267	-0.5275	5.5845	-0.1375	0.3136	-0.1996	-0.2053	0.001	-0.1886	0.217	0.3959	0.1536	0.3745	0.0671	-0.0134	0.4861	-0.0317	0.5244	21.9144	15.8257	17.0879
2	1.0015	0.1533	-0.2011	1.6156	-0.3242	2.2441	-0.1178	0.2741	0.2804	-0.1375	-0.0107	0.005	-0.0963	0.1535	0.1265	0.4347	-0.0331	-0.0794	0.475	0.0512	0.507	16.8261	28.1824	28.4193
3	1.8445	0.456	0.0923	1.4393	0.0399	1.4953	-0.0289	0.265	0.234	-0.2606	-0.1361	0.1604	-0.1598	-0.0482	0.172	0.4075	0.0538	-0.1013	0.4467	0.0076	0.4408	6.8199	24.428	18.091
4	4.3486	-1.4566	-0.7793	2.8907	-1.8773	2.0413	-0.4886	0.338	-0.3515	-1.2644	0.5638	1.4023	-0.377	-0.7413	-0.0322	0.7534	-0.0266	-0.1828	0.8056	-0.0035	0.599	0.5584	22.4671	6.0015
5	2.1763	-0.6965	-0.0529	2.1962	-0.9755	2.4991	-0.0799	-0.2554	0.0692	0.3799	0.089	-0.378	-0.1535	0.3327	-0.0201	0.7188	-0.0886	-0.1603	0.5094	-0.0279	0.5659	24.7188	39.5707	63.5697
6	2.209	1.5526	2.0497	2.8536	2.3464	5.5229	0.1379	0.0804	0.0145	0.614	0.2443	-0.6005	-0.5161	0.5737	-0.4231	0.621	-0.017	-0.152	0.4336	0.0404	0.6593	28.4567	40.9567	57.5609
7	1.796	0.1368	0.085	1.8575	-0.012	2.0818	0.0067	0.0739	-0.0935	0.3428	0.0152	-0.2745	0.0999	0.2277	-0.0095	0.4952	-0	-0.1702	0.4256	-0.0015	0.5771	27.5702	22.541	55.2527
8	1.0966	-0.2299	1.1887	1.8758	0.1804	2.4942	0.1706	-0.3064	-0.2186	0.2254	-0.0565	-0.1121	0.1893	0.085	-0.1198	0.845	-0.0919	-0.2269	0.5847	0.0648	0.5843	25.2808	27.1548	71.9609
9	5.405	0.112	0.484	5.6036	4.3592	6.0267	-0.0616	0.7494	0.1569	0.5824	0.6249	1.0545	1.0221	-0.4264	-0.5852	0.6285	-0.0665	-0.0982	0.7806	0.3636	1.1086	3.9604	-50.6544	12.9841
10	4.6157	3.5696	-1.1115	3.264	-0.5232	0.4937	-0.3485	-0.0246	-0.239	-0.2517	0.6461	1.0412	0.2705	-0.4446	-0.2201	0.4063	-0.0032	0.0177	0.7243	0.3873	1.0705	8.4773	-42.1085	10.5548
11	6.7552	3.2865	-0.414	1.734	-0.4824	0.6191	-0.0676	-0.3683	0.0164	0.2974	0.3833	1.4839	0.0013	-0.464	-0.3104	0.4845	0.156	0.1609	0.6763	0.325	0.9265	9.8392	-33.624	15.4582
12	3.0859	0.2096	1.4723	2.5329	-0.8485	4.5004	-0.128	-0.3666	-0.075	0.5152	0.3357	0.655	0.2708	-0.3693	-0.1821	0.6177	0.1633	0.2425	0.5005	0.181	0.6724	14.439	-35.6906	24.1788
13	1.3585	0.3634	0.3421	1.0328	1.2098	1.4354	-0.0197	-0.2773	-0.4611	0.6152	0.2751	0.4208	0.2462	-0.2889	0.0064	0.3581	0.1072	0.1876	0.4726	0.2266	0.4987	19.4915	-40.2798	24.82
14	1.0864	2.4765	0.8345	8.9588	-2.0515	5.3479	-0.0269	0.1585	-0.535	0.4036	-0.1146	-1.2568	-0.0079	0.0844	0.1271	0.3552	0.0276	-0.1083	0.4973	0.0171	0.7201	34.8234	-44.936	19.7113
15	1.7877	0.1646	-0.6238	4.7585	1.013	6.8923	-0.095	-0.0009	-0.4234	1.4226	0.3392	-0.5569	1.0721	0.3198	-0.1935	0.5588	0.0732	-0.1002	0.5096	0.1597	0.6392	27.3178	-48.2483	27.2625
16	4.6296	3.3233	-2.6327	9.0265	-6.692	8.3749	0.3816	-0.1504	-0.8948	1.1588	0.3949	0.3766	-0.5713	-0.7473	-0.7001	0.6581	0.0348	-0.1519	0.4883	0.2042	0.8334	20.4759	-55.9137	21.5857
17	1.7101	0.7344	0.0478	3.4274	0.4505	1.6493	0.0719	-0.0089	-0.6814	0.1438	0.3672	0.3753	0.519	-0.5068	-0.4153	0.6477	-0.0613	-0.113	0.6024	0.2912	0.9346	17.0391	-56.4239	16.8473
18	3.7023	0.9255	1.3127	0.2311	0.3101	1.6829	0.3784	0.1576	-0.7414	-0.4886	0.3389	1.1621	1.0221	0.1098	-0.6243	0.658	-0.1346	-0.1044	0.5985	0.182	1.0258	12.1511	-57.0109	9.0789
19	1.3624	1.1271	-2.0883	5.9603	-1.1975	3.2793	-0.0978	0.1055	0.1493	1.7284	0.3454	-0.7741	-0.3431	0.1301	-0.2716	1.0701	0.0957	-0.1938	0.7495	0.0258	0.5602	45.8532	-4.3117	35.2846
20	2.6044	2.6199	0.1462	3.5111	1.8479	3.3087	0.9208	0.1251	-0.118	1.0337	-1.1778	0.0175	-0.1031	0.0275	0.1747	0.8969	0.051	0.0271	0.6892	-0.0102	0.3161	40.4337	-12.0244	36.7672
21	2.7774	-2.1711	-1.754	9.1862	-0.5797	4.7388	-0.5633	-0.5513	-0.2849	0.804	0.3518	0.12	0.1286	-0.0626	0.0316	0.7551	0.1649	-0.2315	0.7197	-0.0288	0.537	42.4534	-18.967	33.9049
22	0.5368	0.5802	0.2227	7.1374	2.4609	3.4748	-0.0154	-0.2725	0.2095	1.0339	0.1184	-0.401	-0.3369	0.0943	-0.0548	0.832	0.1906	-0.0386	0.5753	-0.0464	0.3775	36.5446	-12.9137	37.4837
23	3.0338	-2.0119	0.0406	5.417	0.7224	0.1371	-0.4078	-0.2178	0.0668	0.536	0.6934	0.2744	-0.3388	-0.1938	-0.2495	0.776	0.1689	0.1042	0.6424	0.1394	0.509	28.1255	-15.7043	29.2956
24	2.52	-0.3837	-2.1601	2.0987	1.1116	2.6192	-0.379	-0.4359	0.1872	0.808	0.4088	-0.0166	-0.102	0.4366	0.0761	0.9278	0.1762	0.0715	0.5527	0.0573	0.3874	26.3498	-15.7653	31.4609
25	1.6256	-1.5998	-0.0788	5.7773	-0.1349	1.2072	-0.05	-0.0417	-0.4761	0.4373	-0.0095	0.9217	-0.0073	-0.1023	0.0323	0.2884	0.056	0.0579	0.4964	0.0351	0.3212	32.5989	-13.9753	17.5563
26	2.4714	3.6837	0.0895	6.8623	-2.0526	3.4998	-0.2545	0.3068	-0.385	-0.6503	0.475	-0.8981	-0.0932	0.2021	-0.1877	0.4176	-0.0468	0.0551	0.4738	-0.006	0.4633	38.1893	-21.082	9.4499
27	6.7419	0.5777	-1.6823	4.0658	-1.4873	5.4811	-0.2846	0.3422	0.2646	0.0969	0.3852	0.5905	0.1762	-0.4245	-0.0781	0.3336	0.0656	0.0216	0.2944	0.0248	0.2264	27.6855	-11.412	14.8484
28	1.6175	0.2377	0.3022	4.8901	0.3307	4.4715	0.059	0.0513	0.1265	0.3359	0.1331	-0.3958	-0.2033	0.164	-0.1772	0.4795	0.0126	-0.0674	0.3988	0.0329	0.4308	43.8694	-5.0953	17.7222
29	0.8223	-0.2898	0.8552	9.6057	-4.7449	4.446	0.0669	-0.1564	-0.0106	0.9782	-0.166	-0.5667	-0.1509	0.2347	0.1761	0.5952	0.0309	-0.1293	0.5639	-0.0125	0.5074	51.2473	-4.1375	27.089
30	2.0868	-0.8777	-1.5163	3.1828	-0.5016	4.9058	0.0684	-0.0438	0.3304	-0.2939	0.0945	-0.589	0.4358	0.2989	-0.1619	0.7458	-0.0357	-0.0832	0.4749	0.0311	0.7766	63.0846	6.4671	-6.0557
31	1.309	-0.4723	0.4799	1.3508	-0.4973	1.4527	-0.0107	-0.0976	0.1052	-0.121	0.0444	-0.1715	0.0447	0.0596	-0.0385	0.587	-0.0668	-0.0491	0.4413	-0.0316	0.5142	59.9773	20.0825	-5.9426
32	6.5169	2.4916	2.5926	5.6218	2.4454	4.6948	0.3367	-0.3527	-0.0257	0.0298	-0.3216	0.5194	0.0523	-0.7423	-0.0202	0.5999	0.0565	-0.036	0.5261	0.0005	0.3871	24.6151	32.7603	-32.7253
33	2.1259	-0.4	0.6152	1.1322	-0.0244	1.7658	0.1222	-0.0267	-0.2263	-0.1067	0.0485	0.3696	0.3921	-0.5288	-0.1732	0.719	-0.1557	-0.0811	0.6063	0.0877	0.5817	30.4867	21.322	-27.2223
34	1.7447	-0.4418	0.4007	1.4132	-0.1164	2.4394	0.2522	0.1317	-0.2152	-0.3578	-0.0505	0.1241	0.4198	-0.1677	-0.2021	0.789	-0.0669	-0.1423	0.5177	0.0057	0.5179	33.7261	21.4698	-42.5493
35	5.4692	-1.6305	0.5364	2.2703	-2.635	3.4867	0.2049	0.5721	-0.7094	-2.011	-0.1636	1.2178	0.5585	0.3242	-0.0399	0.9607	0.0643	-0.3073	0.7403	-0.0809	0.6339	23.694	23.6291	-54.441
36	2.8826	-0.4651	0.4363	1.4412	-0.7041	3.4196	-0.556	0.3483	0.2435	0.0347	-0.1168	-0.1172	-1.1405	0.0861	0.6404	1.1607	-0.0329	-0.2441	0.4651	0.0956	0.7234	-9.6191	7.2445	-54.1611
37	2.6752	1.1774	0.0043	2.098	1.7616	1.9606	-0.4664	0.8778	1.368	0.2061	-0.2378	-0.0488	-1.5128	0.104	0.5912	1.5161	-0.0344	-0.2534	0.6026	0.1544	0.8763	-10.2008	8.1516	-51.8337
38	0.1119	-0.2008	-0.3527	0.9199	0.9979	1.3488	-0.5155	0.2096	0.728	0.1978	-0.2581	0.1313	-1.3538	0.1147	0.7049	1.4456	-0.08	-0.3727	0.5175	0.0493	0.9741	-6.4744	6.3003	-41.4347
39	8.5273	4.7148	1.4413	3.5008	2.4395	3.6994	0.2314	-0.2857	0.9351	0.0413	-0.3596	0.5074	-1.0286	-0.354	0.1022	1.1078	0.1358	-0.1243	0.5054	-0.0227	0.6545	-10.1215	-2.8385	-39.2158
40	1.6259	0.646	0.7744	2.0275	0.0496	3.6318	-0.1592	0.159	0.1162	-0.1619	0.0429	0.1286	-0.5961	0.0261	0.0838	0.5917	-0.0072	-0.1131	0.4045	0.0387	0.41	-7.1746	-12.6713	-49.7848
41	1.9452	-0.5614	1.0738	3.3901	0.2822	1.8747	-0.271	0.4461	0.283	-0.705	-0.0291	-0.131	-0.8453	0.0984	0.262	1.0934	-0.0846	-0.2073	0.6099	0.0754	0.5997	-9.969	-1.8285	-60.7517
42	4.6579	1.1697	-0.5679	2.9494	1.2117	0.7588	0.1741	0.5866	-0.1439	-1.2792	-0.1472	0.6639	0.1954	0.5112	-0.1007	1.2378	-0.0224	-0.3319	0.8011	0.1665	0.6492	-14.4517	-6.5404	-70.3806
43	4.9044	-3.0141	0.985	7.3081	1.1405	8.2743	0.4548	-0.7382	-0.3548	0.1996	-0.3381	-0.8832	0.3434	-0.1794	-0.0852	0.7746	-0.2088	-0.3046	0.6823	0.1632	0.7441	12.9753	-24.324	-6.6951
44	5.0832	-1.3509	0.5781	2.2945	-1.8027	1.5634	0.193	-0.3684	-0.0455	0.3986	-0.0821	-0.4154	-0.3119	-0.1055	-0.1157	0.5871	-0.0944	-0.1618	0.6079	0.1302	0.545	6.0688	-22.7511	-11.6454
45	4.5852	1.5017	4.6381	2.7905	3.7445	9.1651	0.301	0.3419	-0.1934	-0.0506	0.0765	-0.0219	0.2966	0.2369	-0.3592	0.4937	-0.1069	-0.1467	0.4601	0.1515	0.7188	7.3785	-25.6274	-20.5637
46	2.7763	0.9176	-1.5027	5.319	-3.0993	6.2843	0.0303	-0.1553	-0.0221	0.1915	0.1404	0.1002	0.4093	-0.3185	-0.1756	0.5423	-0.0384	-0.0167	0.4161	0.023	0.5383	2.8321	-20.9955	-13.0998
47	1.8049	-1.1841	1.027	3.1202	1.1177	5.4389	0.0197	-0.2099	0.1919	0.7762	0.1351	-0.1596	0.0415	-0.0562	-0.1542	0.7264	-0.1471	-0.0482	0.531	0.0671	0.5708	2.1532	-10.4625	-19.1065
48	5.0457	1.123	-1.3301	6.8975	-2.4588	6.3681	0.0634	-0.2454	0.0544	0.1211	0.0521	0.4285	-1.0841	-0.5526	-0.0497	0.685	-0.1331	-0.1554	0.4313	-0.0929	0.4249	-0.46	-10.293	-18.0911
49	5.2212	0.6114	2.7782	1.291	0.5574	4.0479	-0.1472	-0.2412	0.3257	0.4767	-0.2038	0.0856	-0.9971	0.4423	0.2989	0.8135	-0.2568	-0.0926	0.512	0.0531	0.4647	13.6189	-6.5705	-22.745
50	4.4873	0.7674	2.3761	2.1014	-0.4665	1.6433	0.1464	0.5224	0.2823	-0.1207	-0.0521	0.1593	-0.7045	1.1252	-0.0587	0.6246	-0.386	-0.1194	0.8876	0.0799	0.5762	20.422	-8.0795	-32.8342
51	2.6521	2.0696	1.3567	2.5508	0.2843	1.3364	-0.2674	0.3542	0.4255	-0.2091	0.0738	-0.1788	-1.0399	0.9039	0.2316	0.9543	-0.4124	-0.0965	0.8418	0.0532	0.5595	18.6248	-2.8642	-23.1375
52	2.3005	0.1296	2.2052	4.5783	1.9879	5.6661	-0.2712	0.0966	-0.1433	0.0272	0.1	-0.0125	-1.3334	1.1867	0.0658	1.0923	-0.4063	-0.2322	0.9093	0.1651	0.7053	23.0141	-9.6769	-14.9549
53	0.3893	0.229	-0.4269	0.1345	-0.2519	0.4673	0.0496	0.1788	-0.0117	0.0247	-0.2828	-0.3379	-0.5635	0.9611	0.0048	0.7277	-0.3552	-0.2388	0.8794	0.0992	0.6704	25.1079	-14.1371	-17.2002
54	4.0881	-1.3911	-2.054	4.9801	3.0983	3.5202	0.1921	-0.0819	-0.2334	0.7484	-0.3965	-0.0251	0.1964	0.324	0.2124	0.7905	-0.2216	-0.1438	0.5982	0.1652	0.5493	16.9335	-23.6718	-9.4412
55	5.4414	7.2105	4.06	9.5521	5.3766	3.0402	-0.023	0.1366	-0.2232	0.0984	0.038	-0.9861	-0.465	0.2352	-0.0349	0.8281	-0.1094	-0.1973	0.9673	0.074	0.8647	27.1137	-19.2463	-6.4376
56	7.3607	3.6217	5.263	5.4666	4.6929	8.0564	0.6798	-0.8688	0.2323	0.6276	0.0693	-0.1152	-0.078	-0.39	-0.726	1.0994	0.0073	0.0958	0.9061	-0.073	0.4915	-34.4546	23.4492	43.8428
57	8.1698	-2.6578	-0.3312	4.1966	-0.9894	3.6392	-0.2835	-0.5169	-0.1578	1.1738	0.2276	-0.0677	-0.2794	-0.0907	0.004	1.0159	0.0116	-0.1706	0.705	0.0178	0.6309	-29.8579	16.09	42.759
58	3.2246	-1.7584	-3.0086	5.0541	5.5389	6.5811	-0.4261	-0.5048	-0.208	0.8048	0.273	0.0294	0.6838	0.0307	0.1979	0.9137	0.0241	-0.1251	0.799	0.1307	0.6534	-30.5857	5.1381	36.6212
59	0.4138	-0.0052	-0.1626	2.3435	-0.7944	1.2202	-0.0621	-0.1216	-0.0739	0.3699	-0.0044	-0.0488	-0.2505	0.0299	0.0621	0.5068	0.0104	-0.0936	0.5461	-0.0209	0.4909	-34.2098	12.2113	25.0303
60	1.5759	0.7959	0.4715	5.1177	-0.4644	2.4327	-0.2511	0.1083	0.3588	0.311	0.1666	-0.0631	-0.3995	0.2322	0.0833	0.6248	-0.0189	-0.1705	0.5941	0.0195	0.6244	-32.0557	26.1872	22.7172
61	4.7209	3.3172	0.081	2.9446	1.2811	7.2357	0.2222	-0.3091	0.5192	0.7347	0.1038	-0.2506	-0.5397	0.1459	-0.3443	0.8045	0.0282	-0.0312	0.5153	-0.0345	0.4918	-30.3479	27.4248	40.6725
62	8.5618	3.9341	1.5099	8.1881	-0.4919	8.7492	0.302	0.0635	-0.5321	-0.9102	0.1176	0.5055	0.392	0.9287	-0.3774	0.8765	0.0934	-0.1395	0.7529	-0.1202	0.7653	-32.6698	39.4647	32.1144
63	3.2963	0.6123	-2.3169	8.2075	-3.7781	3.3313	0.0839	0.3033	-0.0957	-0.1458	-0.0163	0.015	-0.1919	0.2389	-0.0698	0.6726	0.0503	-0.1872	0.6833	-0.062	0.5045	-30.844	-17.7583	2.25
64	1.1981	-0.1191	0.2197	1.8508	-0.1007	1.601	-0.0064	0.0666	-0.0768	-0.1054	-0.0087	-0.0973	0.266	0.1433	0.0172	0.5392	0.0658	-0.0836	0.5551	0.0029	0.463	-22.417	-17.2285	13.4029
65	5.1794	0.9278	3.8285	1.6823	0.6363	6.3943	0.4203	-0.0554	-0.4207	0.1466	0.0785	0.0926	0.9834	-0.112	-0.4813	0.764	-0.0348	-0.1381	0.525	0.051	0.6637	12.513	-31.0197	94.135
66	1.6038	-0.2217	1.6074	1.3788	-0.5742	3.2312	0.1573	0.1926	-0.0294	0.1573	-0.1475	-0.1375	-0.0019	0.472	-0.0056	0.5648	0.046	-0.0555	0.5658	-0.0269	0.5021	22.8134	-20.9694	87.4849
67	5.8865	1.2965	-2.172	2.3863	-0.7822	2.273	-0.125	0.1014	0.6851	0.1326	-0.2161	0.0618	-0.8898	0.0687	0.3116	1.1513	-0.0222	-0.2209	0.9655	0.1242	0.8004	-2.9212	-5.4924	47.7131
68	8.1791	1.5425	-4.1183	5.8984	3.4469	5.3187	0.4732	-0.7022	-0.1545	-0.2485	-0.1461	0.1101	-0.3287	0.77	-0.3354	1.0538	-0.1458	-0.2634	0.7536	0.1043	0.7892	6.3781	-6.6553	53.3773
69	4.8019	-2.8431	4.9393	3.7833	-3.4029	6.057	-0.2845	0.961	0.5885	-0.4825	-0.4086	0.3229	-1.4398	0.306	0.7296	1.0208	0.1199	-0.1605	0.8662	0.1092	0.7948	-0.8607	-4.8417	57.1651
70	6.6735	4.7283	1.5767	3.7259	-0.4691	6.9799	-0.1912	-0.2008	0.3498	0.228	0.0587	0.4459	-0.395	-0.2491	0.1365	0.6851	0.0839	-0.0992	0.6259	0.0015	0.6364	-2.7456	-13.048	65.0626
71	6.6291	-1.1594	1.1485	4.6949	-0.1796	7.8983	0.2321	-0.444	-0.2728	-0.3579	0.1223	0.2306	0.6104	0.0472	-0.3486	0.6768	0.0609	-0.1389	0.6193	-0.0562	0.4872	-0.046	-24.798	58.6793
72	5.9428	-3.1047	-1.3601	8.6593	4.1735	9.1428	1.5851	0.282	-0.9863	-1.0024	-0.4666	-0.1152	0.0449	1.3101	-1.0528	0.9979	0.1014	-0.1822	1.0186	-0.1532	0.6373	10.1097	-31.509	56.8382
73	7.0775	-0.2566	-2.2612	6.6429	2.9098	7.3216	0.1984	0.3331	-0.9701	-0.0632	-0.0273	0.1271	1.2338	-0.3189	-0.1283	0.7594	0.171	-0.2195	0.603	-0.0577	0.6481	-1.1249	-30.5797	56.5764
74	1.7504	0.5478	-0.7985	2.0555	-1.0144	6.3886	0.0018	-0.045	-0.252	0.1528	0.1285	0.1381	0.3042	0.1703	-0.1599	0.8804	0.1132	-0.162	0.7899	-0.0296	0.6893	-1.1239	-24.88	45.0346
75	5.6304	3.7866	-2.4095	4.0488	-0.3738	2.0666	-0.1458	1.316	0.6356	-0.1497	0.2753	0.1853	-0.4633	0.482	-0.1079	1.0823	0.0076	-0.2964	1.0534	0.0613	0.7979	-2.1744	-10.0392	41.9453
76	5.2789	6.9383	-0.7458	9.1672	-0.9487	0.6451	1.4846	-0.5175	-2.1675	0.6732	-1.3591	-1.6961	0.1385	0.8199	-0.2595	1.032	0.0471	-0.1944	0.9854	0.1068	0.8498	-7.1909	-22.3042	34.0528

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESSEQ 1:86)	A	1 - 86
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESSEQ 87:188)	A	87 - 188
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESSEQ 189:308)	A	189 - 308
4	X-RAY DIFFRACTION	4	CHAIN A AND (RESSEQ 309:323)	A	309 - 323
5	X-RAY DIFFRACTION	5	CHAIN B AND (RESSEQ 1:56)	B	1 - 56
6	X-RAY DIFFRACTION	6	CHAIN B AND (RESSEQ 57:86)	B	57 - 86
7	X-RAY DIFFRACTION	7	CHAIN B AND (RESSEQ 87:239)	B	87 - 239
8	X-RAY DIFFRACTION	8	CHAIN B AND (RESSEQ 240:323)	B	240 - 323
9	X-RAY DIFFRACTION	9	CHAIN C AND (RESSEQ 1:23)	C	1 - 23
10	X-RAY DIFFRACTION	10	CHAIN C AND (RESSEQ 24:63)	C	24 - 63
11	X-RAY DIFFRACTION	11	CHAIN C AND (RESSEQ 64:86)	C	64 - 86
12	X-RAY DIFFRACTION	12	CHAIN C AND (RESSEQ 87:115)	C	87 - 115
13	X-RAY DIFFRACTION	13	CHAIN C AND (RESSEQ 116:166)	C	116 - 166
14	X-RAY DIFFRACTION	14	CHAIN C AND (RESSEQ 167:187)	C	167 - 187
15	X-RAY DIFFRACTION	15	CHAIN C AND (RESSEQ 188:217)	C	188 - 217
16	X-RAY DIFFRACTION	16	CHAIN C AND (RESSEQ 218:239)	C	218 - 239
17	X-RAY DIFFRACTION	17	CHAIN C AND (RESSEQ 240:290)	C	240 - 290
18	X-RAY DIFFRACTION	18	CHAIN C AND (RESSEQ 291:323)	C	291 - 323
19	X-RAY DIFFRACTION	19	CHAIN D AND (RESSEQ 1:21)	D	1 - 21
20	X-RAY DIFFRACTION	20	CHAIN D AND (RESSEQ 22:38)	D	22 - 38
21	X-RAY DIFFRACTION	21	CHAIN D AND (RESSEQ 39:56)	D	39 - 56
22	X-RAY DIFFRACTION	22	CHAIN D AND (RESSEQ 57:86)	D	57 - 86
23	X-RAY DIFFRACTION	23	CHAIN D AND (RESSEQ 87:115)	D	87 - 115
24	X-RAY DIFFRACTION	24	CHAIN D AND (RESSEQ 116:135)	D	116 - 135
25	X-RAY DIFFRACTION	25	CHAIN D AND (RESSEQ 136:166)	D	136 - 166
26	X-RAY DIFFRACTION	26	CHAIN D AND (RESSEQ 167:187)	D	167 - 187
27	X-RAY DIFFRACTION	27	CHAIN D AND (RESSEQ 188:207)	D	188 - 207
28	X-RAY DIFFRACTION	28	CHAIN D AND (RESSEQ 208:290)	D	208 - 290
29	X-RAY DIFFRACTION	29	CHAIN D AND (RESSEQ 291:322)	D	291 - 322
30	X-RAY DIFFRACTION	30	CHAIN E AND (RESSEQ 1:56)	E	1 - 56
31	X-RAY DIFFRACTION	31	CHAIN E AND (RESSEQ 57:323)	E	57 - 323
32	X-RAY DIFFRACTION	32	CHAIN F AND (RESSEQ 1:56)	F	1 - 56
33	X-RAY DIFFRACTION	33	CHAIN F AND (RESSEQ 57:166)	F	57 - 166
34	X-RAY DIFFRACTION	34	CHAIN F AND (RESSEQ 167:308)	F	167 - 308
35	X-RAY DIFFRACTION	35	CHAIN F AND (RESSEQ 309:323)	F	309 - 323
36	X-RAY DIFFRACTION	36	CHAIN G AND (RESSEQ 1:41)	G	1 - 41
37	X-RAY DIFFRACTION	37	CHAIN G AND (RESSEQ 42:63)	G	42 - 63
38	X-RAY DIFFRACTION	38	CHAIN G AND (RESSEQ 64:86)	G	64 - 86
39	X-RAY DIFFRACTION	39	CHAIN G AND (RESSEQ 87:115)	G	87 - 115
40	X-RAY DIFFRACTION	40	CHAIN G AND (RESSEQ 116:251)	G	116 - 251
41	X-RAY DIFFRACTION	41	CHAIN G AND (RESSEQ 252:308)	G	252 - 308
42	X-RAY DIFFRACTION	42	CHAIN G AND (RESSEQ 309:324)	G	309 - 324
43	X-RAY DIFFRACTION	43	CHAIN H AND (RESSEQ 1:21)	H	1 - 21
44	X-RAY DIFFRACTION	44	CHAIN H AND (RESSEQ 22:37)	H	22 - 37
45	X-RAY DIFFRACTION	45	CHAIN H AND (RESSEQ 38:56)	H	38 - 56
46	X-RAY DIFFRACTION	46	CHAIN H AND (RESSEQ 57:86)	H	57 - 86
47	X-RAY DIFFRACTION	47	CHAIN H AND (RESSEQ 87:115)	H	87 - 115
48	X-RAY DIFFRACTION	48	CHAIN H AND (RESSEQ 116:135)	H	116 - 135
49	X-RAY DIFFRACTION	49	CHAIN H AND (RESSEQ 136:166)	H	136 - 166
50	X-RAY DIFFRACTION	50	CHAIN H AND (RESSEQ 167:187)	H	167 - 187
51	X-RAY DIFFRACTION	51	CHAIN H AND (RESSEQ 188:217)	H	188 - 217
52	X-RAY DIFFRACTION	52	CHAIN H AND (RESSEQ 218:239)	H	218 - 239
53	X-RAY DIFFRACTION	53	CHAIN H AND (RESSEQ 240:275)	H	240 - 275
54	X-RAY DIFFRACTION	54	CHAIN H AND (RESSEQ 276:301)	H	276 - 301
55	X-RAY DIFFRACTION	55	CHAIN H AND (RESSEQ 302:324)	H	302 - 324
56	X-RAY DIFFRACTION	56	CHAIN I AND (RESSEQ 3:23)	I	3 - 23
57	X-RAY DIFFRACTION	57	CHAIN I AND (RESSEQ 24:68)	I	24 - 68
58	X-RAY DIFFRACTION	58	CHAIN I AND (RESSEQ 69:86)	I	69 - 86
59	X-RAY DIFFRACTION	59	CHAIN I AND (RESSEQ 87:188)	I	87 - 188
60	X-RAY DIFFRACTION	60	CHAIN I AND (RESSEQ 189:275)	I	189 - 275
61	X-RAY DIFFRACTION	61	CHAIN I AND (RESSEQ 276:308)	I	276 - 308
62	X-RAY DIFFRACTION	62	CHAIN I AND (RESSEQ 309:323)	I	309 - 323
63	X-RAY DIFFRACTION	63	CHAIN J AND (RESSEQ 1:56)	J	1 - 56
64	X-RAY DIFFRACTION	64	CHAIN J AND (RESSEQ 57:323)	J	57 - 323
65	X-RAY DIFFRACTION	65	CHAIN K AND (RESSEQ 1:86)	K	1 - 86
66	X-RAY DIFFRACTION	66	CHAIN K AND (RESSEQ 87:324)	K	87 - 324
67	X-RAY DIFFRACTION	67	CHAIN L AND (RESSEQ 1:37)	L	1 - 37
68	X-RAY DIFFRACTION	68	CHAIN L AND (RESSEQ 38:57)	L	38 - 57
69	X-RAY DIFFRACTION	69	CHAIN L AND (RESSEQ 58:86)	L	58 - 86
70	X-RAY DIFFRACTION	70	CHAIN L AND (RESSEQ 87:135)	L	87 - 135
71	X-RAY DIFFRACTION	71	CHAIN L AND (RESSEQ 136:166)	L	136 - 166
72	X-RAY DIFFRACTION	72	CHAIN L AND (RESSEQ 167:187)	L	167 - 187
73	X-RAY DIFFRACTION	73	CHAIN L AND (RESSEQ 188:217)	L	188 - 217
74	X-RAY DIFFRACTION	74	CHAIN L AND (RESSEQ 218:275)	L	218 - 275
75	X-RAY DIFFRACTION	75	CHAIN L AND (RESSEQ 276:308)	L	276 - 308
76	X-RAY DIFFRACTION	76	CHAIN L AND (RESSEQ 309:322)	L	309 - 322

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