PDB-8sf6: Promiscuous amino acid gamma synthase from Caldicellulosiruptor h...

ID or keywords:

Entry

Database: PDB / ID: 8sf6

Title

Promiscuous amino acid gamma synthase from Caldicellulosiruptor hydrothermalis in closed conformation

Components

O-acetylhomoserine/O-acetylserine sulfhydrylase

Keywords

TRANSFERASE / Pyridoxal Phosphate / Amino acid synthase

Function / homology

Function and homology information

cysteine synthase / cysteine synthase activity / transsulfuration / pyridoxal phosphate binding
Similarity search - Function

Biological species

Caldicellulosiruptor hydrothermalis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.702 Å

Authors

Buller, A.R. / Zmich, A.P. / Bingman, C.A.

Funding support

United States, 1items

Citation

Journal: Acs Catalysis / Year: 2023
Title: Multiplexed Assessment of Promiscuous Non-Canonical Amino Acid Synthase Activity in a Pyridoxal Phosphate-Dependent Protein Family.
Authors: Zmich, A. / Perkins, L.J. / Bingman, C. / Acheson, J.F. / Buller, A.R.

History

Deposition	Apr 10, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 27, 2023	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8sf6.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb8sf6.ent.gz	1001.6 KB	Display	PDB format
PDBx/mmJSON format	8sf6.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/sf/8sf6 ftp://data.pdbj.org/pub/pdb/validation_reports/sf/8sf6	HTTPS FTP

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Related structure data

Related structure data	8sf5C 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

Deposited unit

A: O-acetylhomoserine/O-acetylserine sulfhydrylase

B: O-acetylhomoserine/O-acetylserine sulfhydrylase

C: O-acetylhomoserine/O-acetylserine sulfhydrylase

D: O-acetylhomoserine/O-acetylserine sulfhydrylase

E: O-acetylhomoserine/O-acetylserine sulfhydrylase

F: O-acetylhomoserine/O-acetylserine sulfhydrylase

G: O-acetylhomoserine/O-acetylserine sulfhydrylase

H: O-acetylhomoserine/O-acetylserine sulfhydrylase

hetero molecules

389 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: O-acetylhomoserine/O-acetylserine sulfhydrylase

F: O-acetylhomoserine/O-acetylserine sulfhydrylase

hetero molecules

A: O-acetylhomoserine/O-acetylserine sulfhydrylase

F: O-acetylhomoserine/O-acetylserine sulfhydrylase

hetero molecules

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

2

B: O-acetylhomoserine/O-acetylserine sulfhydrylase

D: O-acetylhomoserine/O-acetylserine sulfhydrylase

G: O-acetylhomoserine/O-acetylserine sulfhydrylase

H: O-acetylhomoserine/O-acetylserine sulfhydrylase

hetero molecules

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

3

C: O-acetylhomoserine/O-acetylserine sulfhydrylase

E: O-acetylhomoserine/O-acetylserine sulfhydrylase

hetero molecules

C: O-acetylhomoserine/O-acetylserine sulfhydrylase

E: O-acetylhomoserine/O-acetylserine sulfhydrylase

hetero molecules

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

Unit cell

Length a, b, c (Å)	279.090, 133.120, 115.790
Angle α, β, γ (deg.)	90.000, 94.866, 90.000
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	C-679- HOH
2	1	E-711- HOH

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	O-acetylhomoserine/O-acetylserine sulfhydrylase Mass: 48327.789 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Caldicellulosiruptor hydrothermalis (bacteria) Gene: Calhy_1610 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: E4QC33

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Non-polymers , 6 types, 2047 molecules

#2: Chemical	ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID Mass: 195.237 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-AE3 / 2-(2-ETHOXYETHOXY)ETHANOL Mass: 134.174 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₆H₁₄O₃
#5: Chemical	ChemComp-ETE / 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL Mass: 208.252 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₉H₂₀O₅
#6: Chemical	ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 Mass: 238.278 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₀H₂₂O₆ / Comment: precipitant*YM
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2021 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 2.77 Å³/Da / Density % sol: 55.62 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: Well solution of 100 mM MES buffer, pH 6.5, 4-5% w/v gamma-PGA (Na+ form, low molecular weight), 12-15% w/v PEG 4000. Well solution was mixed in a 1:1 ratio with Cahy protein at 20 mg/mL

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 1.1165 Å
Detector	Type: RAYONIX MX300-HS / Detector: CCD / Date: Oct 18, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.1165 Å / Relative weight: 1
Reflection	Resolution: 1.7→40 Å / Num. obs: 446747 / % possible obs: 97.1 % / Redundancy: 14 % / CC_1/2: 0.999 / R_rim(I) all: 0.107 / Net I/σ(I): 15.1
Reflection shell	Resolution: 1.7→1.75 Å / Redundancy: 14.1 % / R_merge(I) obs: 2.022 / Mean I/σ(I) obs: 1.79 / Num. unique obs: 31785 / CC_1/2: 0.794 / % possible all: 93.7

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0257	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.702→39.925 Å / Cor.coef. F_o:F_c: 0.976 / Cor.coef. F_o:F_c free: 0.967 / SU B: 4.154 / SU ML: 0.064 / Cross valid method: FREE R-VALUE / ESU R: 0.082 / ESU R Free: 0.081
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.1791	22101	4.947 %
R_work	0.1539	424613	-
all	0.155	-	-
obs	-	446714	97.171 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 30.765 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.116 Å²	0 Å²	-0.663 Å²
2-	-	-0.099 Å²	0 Å²
3-	-	-	0.095 Å²

Refinement step

Cycle: LAST / Resolution: 1.702→39.925 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26400	0	173	2021	28594

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.021	0.013	27363
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	25519
X-RAY DIFFRACTION	r_angle_refined_deg	1.944	1.643	37213
X-RAY DIFFRACTION	r_angle_other_deg	1.695	1.576	59182
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.547	5	3435
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.477	23.106	1259
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.447	15	4391
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.947	15	105
X-RAY DIFFRACTION	r_chiral_restr	0.087	0.2	3665
X-RAY DIFFRACTION	r_gen_planes_refined	0.015	0.02	30521
X-RAY DIFFRACTION	r_gen_planes_other	0.003	0.02	5614
X-RAY DIFFRACTION	r_nbd_refined	0.225	0.2	9639
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.211	0.2	36422
X-RAY DIFFRACTION	r_nbtor_refined	0.21	0.2	15278
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.094	0.2	16069
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.158	0.2	3930
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.083	0.2	10
X-RAY DIFFRACTION	r_metal_ion_refined	0.153	0.2	42
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.198	0.2	127
X-RAY DIFFRACTION	r_nbd_other	0.238	0.2	518
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.146	0.2	90
X-RAY DIFFRACTION	r_mcbond_it	1.343	2.081	13656
X-RAY DIFFRACTION	r_mcbond_other	1.343	2.081	13655
X-RAY DIFFRACTION	r_mcangle_it	1.759	3.123	17089
X-RAY DIFFRACTION	r_mcangle_other	1.759	3.123	17090
X-RAY DIFFRACTION	r_scbond_it	2.451	2.386	13705
X-RAY DIFFRACTION	r_scbond_other	2.451	2.386	13705
X-RAY DIFFRACTION	r_scangle_it	3.653	3.458	20114
X-RAY DIFFRACTION	r_scangle_other	3.653	3.458	20115
X-RAY DIFFRACTION	r_lrange_it	5.699	28.306	38450
X-RAY DIFFRACTION	r_lrange_other	5.662	27.856	37825

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	R_factor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WR_factor R_work
1.702-1.746	0.327	1555	0.316	30329	0.317	33840	0.706	0.71	94.2199	0.265
1.746-1.794	0.282	1535	0.271	30244	0.272	32977	0.815	0.82	96.3672	0.214
1.794-1.846	0.298	1493	0.275	29137	0.276	32129	0.832	0.844	95.3344	0.216
1.846-1.902	0.293	1467	0.289	28380	0.289	31227	0.847	0.849	95.5807	0.225
1.902-1.965	0.219	1433	0.19	27995	0.192	30252	0.923	0.929	97.2762	0.149
1.965-2.033	0.192	1489	0.167	27014	0.169	29232	0.944	0.949	97.5062	0.134
2.033-2.11	0.185	1375	0.151	26229	0.152	28238	0.953	0.959	97.7548	0.123
2.11-2.196	0.214	1348	0.171	24898	0.173	27149	0.94	0.951	96.6739	0.133
2.196-2.293	0.162	1292	0.126	24339	0.128	26119	0.967	0.972	98.1316	0.106
2.293-2.405	0.159	1222	0.127	23285	0.128	24921	0.968	0.974	98.3388	0.11
2.405-2.534	0.172	1186	0.134	22194	0.136	23750	0.965	0.972	98.4421	0.119
2.534-2.687	0.161	1135	0.129	20984	0.131	22452	0.967	0.973	98.5168	0.12
2.687-2.872	0.152	1056	0.126	19756	0.127	21131	0.971	0.976	98.4904	0.122
2.872-3.101	0.168	923	0.141	18436	0.142	19708	0.964	0.969	98.2291	0.142
3.101-3.394	0.178	806	0.152	16706	0.153	18129	0.963	0.969	96.5966	0.156
3.394-3.792	0.173	755	0.154	14853	0.155	16400	0.971	0.971	95.1707	0.165
3.792-4.372	0.141	723	0.122	13733	0.123	14518	0.977	0.981	99.5729	0.14
4.372-5.338	0.146	569	0.125	11746	0.126	12353	0.977	0.98	99.6924	0.149
5.338-7.483	0.172	483	0.161	9096	0.162	9602	0.966	0.968	99.7605	0.193
7.483-39.925	0.213	256	0.174	5261	0.176	5552	0.951	0.964	99.3696	0.222

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	2.5907	2.3273	-0.4787	4.6952	0.2273	0.8435	-0.1113	0.3006	0.0602	-0.2871	0.045	0.1347	-0.0026	-0.1431	0.0663	0.0492	0.0263	-0.0225	0.1329	-0.0181	0.0419	-11.081	50.95	43.246
2	0.454	-0.0097	-0.455	2.3536	0.8169	0.8124	-0.0719	0.2642	-0.1322	-0.3089	-0.0924	0.0786	0.0195	-0.2293	0.1643	0.1471	0.0106	0.0428	0.2133	-0.06	0.1541	-3.079	32.699	37.152
3	3.3128	-0.8135	-0.28	1.1323	-0.1662	1.1973	-0.0098	0.1394	-0.0918	-0.1533	-0.0933	-0.1035	0.085	-0.0029	0.1031	0.0448	0.0122	0.0224	0.0532	0.0225	0.0429	9.153	46.154	41.621
4	0.8577	-0.0034	-0.4854	0.6107	0.0018	0.9799	0.0073	0.0029	-0.0007	-0.083	-0.062	-0.1739	-0.0362	0.1502	0.0547	0.0371	0.0105	0.0257	0.0944	0.0515	0.0824	18.742	53.774	43.999
5	3.1593	1.7778	-0.9352	4.4115	1.2114	4.0721	-0.0502	0.3133	-0.1223	-0.2171	0.0034	-0.2401	0.1327	0.0065	0.0468	0.133	0.0428	0.0485	0.1648	0.031	0.0857	16.822	45.677	27.118
6	0.8977	0.059	-0.5994	1.1153	-0.0705	0.9864	-0.088	0.1495	-0.1517	-0.1596	-0.0898	-0.0405	0.1384	-0.0728	0.1778	0.0573	0.012	0.0168	0.0943	0.0073	0.0667	4.852	43.915	41.107
7	7.096	2.7676	3.118	2.7419	1.9739	2.0242	-0.0525	-0.2028	0.1947	-0.1184	0.0081	-0.0609	-0.2093	0.033	0.0444	0.1209	-0.0577	-0.0055	0.1395	0.0095	0.081	11.508	68.473	66.08
8	1.4567	-0.2847	0.8929	0.9325	-0.832	4.1625	0.0608	-0.0907	0.0805	0.0247	-0.0505	-0.1612	-0.2102	0.1832	-0.0104	0.0746	-0.0414	0.0068	0.0967	0.0085	0.1219	17.355	66.338	58.742
9	2.4378	-0.3477	-0.925	0.9053	0.2869	0.8542	-0.008	-0.2203	0.0193	0.0396	-0.0325	-0.1834	0.0238	0.2513	0.0405	0.047	-0.016	-0.0258	0.1625	0.0614	0.0874	17.673	54.619	64.509
10	11.5624	0.8848	4.3286	2.4207	0.613	3.8733	-0.1046	-0.4661	0.3229	0.2175	0.0124	-0.13	-0.1381	0.1219	0.0922	0.1116	-0.0419	-0.0041	0.178	-0.0072	0.082	10.551	64.332	74.711
11	0.5569	-0.5668	0.1968	1.4339	-0.7011	1.1589	-0.0585	-0.2128	0.142	0.2701	0.0403	-0.154	-0.0801	0.1721	0.0182	0.0933	-0.0143	0.0093	0.1445	-0.0638	0.0669	89.997	57.991	62.685
12	4.2021	0.1303	0.0475	4.1167	-0.1865	0.9843	0.0657	-0.2261	0.3775	0.2344	0.0255	-0.2838	-0.1654	0.1229	-0.0912	0.1283	-0.0645	0.0284	0.1144	-0.0919	0.136	96.11	75.938	49.087
13	0.8127	-0.2438	-0.1036	0.5617	0.1083	0.463	0.0018	-0.0475	0.0336	-0.016	0.0381	-0.1522	0.0046	0.1431	-0.0398	0.0323	-0.009	0.0173	0.0965	-0.0512	0.0723	107.155	46.8	43.734
14	8.3125	7.4364	-3.8258	10.6292	-5.7081	3.125	-0.1094	-0.4079	-0.1637	-0.03	-0.1386	-0.5145	0.0564	0.1778	0.248	0.0965	0.0943	-0.0307	0.3273	-0.0942	0.1484	120.399	42.292	51.484
15	1.3435	0.0867	-0.1048	0.4494	0.0099	0.6332	-0.0187	-0.1955	0.0268	0.0512	0.041	-0.1055	0.0368	0.1253	-0.0223	0.0388	0.0086	0.0011	0.088	-0.0465	0.0513	103.05	44.965	52.025
16	3.1058	-0.158	-0.1767	4.2078	-0.6342	0.751	-0.021	-0.0536	0.3529	0.076	0.019	-0.3143	-0.1318	0.1788	0.002	0.0717	-0.0601	-0.0067	0.1494	-0.0839	0.1617	115.286	62.929	45.84
17	0.6034	0.0531	-0.2071	0.6372	0.026	0.3513	-0.039	-0.1134	-0.0092	0.0867	0.043	-0.0823	0.0039	0.1036	-0.004	0.0356	0.006	0.0046	0.0858	-0.0374	0.0401	96.187	45.316	52.595
18	2.5702	1.1728	1.0301	1.9424	1.0205	2.1164	-0.0356	-0.1985	-0.2066	0.0508	0.0205	-0.1379	0.1184	0.1254	0.0151	0.0767	0.0568	0.0431	0.0775	0.0224	0.0871	102.38	24.62	51.73
19	1.5522	-0.2333	-0.9751	0.7392	0.044	1.705	-0.0686	0.0289	-0.1378	-0.0315	0.0396	-0.0086	0.1203	0.0413	0.029	0.0586	0.0145	0.0245	0.0262	-0.0239	0.061	93.893	28.522	42.812
20	2.2878	-0.2313	-0.7871	8.1528	4.5524	6.5656	-0.0735	-0.0799	-0.1391	0.0822	0.1378	0.0008	0.3284	0.0522	-0.0643	0.0816	0.0231	0.0365	0.0459	0.0399	0.1134	86.524	18.794	51.869
21	5.7316	1.5873	-0.1751	14.0744	-3.8342	4.7686	0.0819	-0.0621	-0.8227	0.5851	-0.1514	0.4448	0.3624	0.0166	0.0695	0.3308	0.0194	0.1375	0.2247	0.0687	0.3542	144.994	-1.787	25.656
22	1.2697	-0.1703	-0.9621	0.4301	-0.9062	3.4147	-0.1484	0.0627	-0.1334	-0.0691	-0.0081	-0.012	0.3388	-0.1271	0.1565	0.1035	0.0081	0.0849	0.1089	0.0367	0.0842	143.846	3.283	10.569
23	0.5003	-0.0007	-0.02	0.2265	0.1844	1.2021	-0.0545	-0.0061	-0.143	0.0499	-0.0821	0.0475	0.2485	-0.1181	0.1365	0.099	-0.0323	0.0814	0.0871	-0.0238	0.0922	126.915	5.695	9.22
24	1.5148	0.6775	0.4847	1.4248	0.2614	2.524	-0.0709	-0.1453	0.0104	0.0984	-0.0534	0.1114	0.1095	-0.3361	0.1243	0.0673	-0.0165	0.0665	0.1662	-0.0681	0.088	115.273	21.707	28.764
25	0.8199	0.0434	-0.3467	0.3553	-0.0876	1.2112	-0.0594	-0.1548	-0.0461	0.096	-0.064	0.0079	0.0836	-0.018	0.1235	0.068	-0.0187	0.0448	0.1101	-0.0157	0.0455	128.734	16.025	27.685
26	3.2395	1.2505	-0.1998	2.8168	-0.3605	3.722	-0.1068	-0.0272	-0.225	-0.0116	0.0179	0.1308	0.33	-0.2973	0.0889	0.1566	-0.0898	0.104	0.1497	-0.0281	0.1169	114.672	0.377	21.272
27	0.7559	0.2752	-0.0221	0.5463	0.0874	0.8336	-0.0479	-0.1001	-0.0027	0.0351	-0.0566	-0.0049	0.0673	0.0105	0.1045	0.0541	0.0019	0.0452	0.0802	0.0005	0.0496	135.779	17.646	18.948
28	0.8042	0.1677	-0.143	4.8703	-1.4668	1.8265	-0.0114	-0.2526	0.0676	0.2202	-0.053	-0.0415	-0.1039	0.0957	0.0645	0.0612	-0.0286	0.0019	0.1955	-0.0441	0.0486	137.721	30.382	35.653
29	2.6548	-0.4373	-0.8482	0.375	0.1926	1.1108	0.0072	-0.1059	0.1825	0.0182	-0.0336	0.023	-0.1558	-0.0111	0.0264	0.0678	-0.0119	0.008	0.0977	-0.0456	0.0539	133.883	36.123	23.701
30	5.2309	-2.8382	-1.9255	11.5401	1.9637	3.5865	-0.0652	-0.1298	0.3471	0.3362	-0.0019	-0.1352	-0.2702	0.1775	0.0671	0.1079	-0.0495	-0.0222	0.1484	-0.0277	0.0903	148.757	40.078	26.152
31	1.1117	-0.8303	0.2364	1.0883	-0.2067	1.2506	-0.0346	-0.0493	-0.2731	-0.0258	0.0768	0.1469	0.2797	-0.0148	-0.0422	0.0985	-0.0076	0.0432	0.0443	-0.0131	0.1072	75.946	34.477	49.979
32	3.8817	1.4364	0.2838	1.9755	-1.1293	3.1348	-0.1166	0.2407	-0.3764	-0.1349	0.0901	0.074	0.3287	-0.2139	0.0266	0.0893	-0.0341	0.0294	0.0576	-0.0537	0.1528	55.831	40.854	39.61
33	0.7992	-0.2439	-0.2833	0.8129	-0.1376	0.9486	-0.041	-0.0416	-0.1036	0.0571	0.0399	0.1373	0.0608	-0.0375	0.0012	0.0453	-0.0034	0.0461	0.0076	0.0054	0.0621	64.235	42.727	57.784
34	3.0397	0.098	0.265	1.7786	-0.401	1.4246	-0.0246	-0.2022	0.0024	0.2687	0.0588	0.1468	0.0223	-0.0145	-0.0342	0.1641	0.0375	0.0966	0.1106	-0.0026	0.0655	57.023	47.952	78.502
35	0.6768	0.1765	-0.3254	0.7835	-0.1757	0.856	-0.0558	-0.1114	-0.0845	0.1191	0.0665	0.1498	0.0814	-0.0153	-0.0106	0.0865	0.0208	0.0679	0.0488	0.0252	0.0871	61.837	39.964	66.636
36	1.5599	0.0926	0.9049	1.3112	1.6586	6.2998	-0.0035	-0.2814	-0.0522	0.2261	0.1379	-0.1385	0.0149	0.319	-0.1343	0.1419	0.0318	0.007	0.172	0.0096	0.0469	86.476	43.759	79.025
37	1.5062	1.205	0.0358	4.1915	0.3286	1.0778	-0.0333	-0.2801	-0.0627	0.2857	0.0904	-0.0253	-0.0559	0.1017	-0.0571	0.1835	0.0817	0.0115	0.2442	0.0053	0.0196	79.833	45.021	84.161
38	2.5073	-1.2616	-1.3171	2.1897	1.2149	3.0246	-0.042	-0.1694	0.1116	0.1397	0.1205	-0.0285	-0.0465	0.0481	-0.0785	0.1411	0.0242	0.013	0.1368	-0.0265	0.025	82.371	55.671	74.583
39	5.5727	-0.9775	-2.1155	4.0278	-2.1568	9.4278	-0.1138	-0.4992	0.1899	0.4793	0.0833	0.1355	-0.2768	-0.0101	0.0305	0.2044	0.033	0.0349	0.1705	-0.0474	0.1001	65.518	57.235	84.353
40	3.1708	-0.5798	-0.6137	1.7163	0.5534	2.876	-0.0153	-0.3916	0.149	0.3187	0.1463	-0.1201	-0.0433	0.2957	-0.131	0.2	0.0391	-0.0019	0.204	-0.0318	0.0311	86.926	52.064	80.678
41	1.2817	0.2953	0.5298	0.3129	0.3097	1.9066	-0.1035	0.1361	0.2163	-0.0984	-0.0393	0.0498	-0.2692	-0.0678	0.1428	0.076	0.0115	0.0131	0.0957	0.0011	0.0903	132.42	32.842	-8.347
42	3.0924	-0.4394	0.2154	3.0749	2.0117	2.7681	0.0636	-0.0246	0.4441	-0.1051	-0.0912	-0.0272	-0.2836	-0.1079	0.0276	0.1031	0.0085	0.0171	0.07	-0.019	0.0918	130.066	40.795	13.347
43	1.034	0.003	-0.0588	0.5408	-0.2179	0.8699	-0.0196	0.0297	0.065	0.0048	-0.1001	0.0699	-0.0499	-0.1237	0.1197	0.0307	0.002	0.0141	0.0907	-0.0516	0.0644	121.264	26.79	2.186
44	2.4992	-0.8532	-0.4156	1.0733	0.4896	2.705	-0.0388	0.0128	-0.0686	0.0964	-0.0324	0.0789	0.1911	-0.301	0.0712	0.0561	-0.0675	0.0689	0.1825	-0.0735	0.1015	106.482	13.566	6.037
45	1.9658	-0.2385	0.6545	2.5001	1.2022	3.6522	0.0213	0.085	-0.1375	-0.013	-0.0661	0.2689	0.0836	-0.444	0.0447	0.0461	-0.0664	0.0663	0.2757	-0.0985	0.1493	98.029	15.638	2.748
46	1.037	-0.0963	-0.4212	0.5594	0.4713	1.5936	0.006	0.1706	-0.0115	-0.0309	-0.095	0.1006	-0.0059	-0.3333	0.089	0.0224	-0.0138	0.0208	0.2276	-0.096	0.077	106.597	20.978	-6.995
47	1.36	-0.8048	-0.4984	1.0765	0.3221	0.7859	-0.0328	0.0267	0.0636	0.0252	-0.0299	0.0258	-0.0632	-0.1614	0.0627	0.0372	0.0039	0.0162	0.1065	-0.0487	0.0522	117.127	27.787	3.764
48	1.1885	1.9831	0.5479	4.289	0.9056	1.1622	-0.0685	0.151	-0.0474	-0.1975	0.0201	0.0827	0.0895	-0.1651	0.0484	0.0689	-0.0228	0.0372	0.1815	-0.0845	0.0782	117.682	7.532	-20.518
49	1.2786	-0.9407	0.1439	3.9997	-0.3619	1.3254	-0.0406	0.1488	-0.0549	-0.1574	-0.0392	0.1169	0.0678	-0.243	0.0798	0.0663	-0.0652	0.0337	0.2456	-0.1223	0.0678	108.569	7.82	-17.909
50	1.3419	0.2622	-0.4713	0.966	0.0926	1.842	-0.0769	0.0336	-0.1389	0.0153	-0.0803	0.0755	0.2729	-0.2123	0.1572	0.1147	-0.0674	0.0728	0.1521	-0.0841	0.0939	117.899	-0.877	-11.498
51	0.7232	0.4607	-0.2124	1.39	-0.147	0.5416	-0.0074	-0.1727	-0.1881	0.2014	-0.0936	-0.1589	0.1271	0.1474	0.101	0.0961	0.0341	0.0264	0.1372	0.0875	0.1386	10.366	32.911	67.628
52	1.0276	0.4281	-0.4871	1.443	-0.8706	1.1398	-0.0194	-0.0644	-0.1198	0.0234	-0.0989	-0.1477	0.113	0.1405	0.1183	0.091	0.0566	0.0659	0.0836	0.0559	0.1887	15.536	26.178	53.475
53	4.4251	1.5388	0.0351	3.0006	-0.284	1.1685	-0.0302	0.1747	-0.1097	-0.1994	-0.034	-0.0811	0.1309	0.0806	0.0642	0.1493	0.0637	0.1189	0.1131	0.0151	0.1605	20.329	26.06	37.527
54	2.4635	1.6611	1.0129	3.5233	0.0137	1.6858	-0.0042	0.3581	-0.3213	-0.19	-0.0127	-0.3637	0.3077	0.1934	0.0169	0.208	0.0832	0.1559	0.1852	0.0009	0.3169	26.48	18.885	36.289
55	0.9182	0.2275	-0.2172	0.7159	0.0622	0.6489	-0.0363	-0.0117	-0.3246	-0.0176	-0.0645	-0.1483	0.1932	0.1112	0.1007	0.1486	0.064	0.0874	0.091	0.0427	0.2487	17.63	17.787	48.674
56	1.203	-0.1257	0.0132	1.0887	0.0466	0.5363	0.0073	-0.0386	0.0071	0.0601	-0.1182	-0.1797	0.0947	0.1364	0.1109	0.0842	0.0458	0.0492	0.1052	0.0762	0.1429	16.602	29.444	57.023
57	3.0683	-0.4488	-0.2988	2.7639	0.7145	2.3001	-0.0568	0.3126	-0.3435	-0.3274	-0.0753	-0.0447	0.2401	-0.0496	0.1321	0.3109	-0.0052	0.1116	0.1129	-0.0884	0.3077	-0.542	4.425	37.803
58	3.268	-1.1701	1.249	1.6736	-1.0621	2.3751	-0.002	0.0499	-0.3243	-0.2452	-0.0477	0.0137	0.2949	-0.1456	0.0497	0.2845	-0.012	0.099	0.0833	-0.0922	0.2851	2.201	8.927	37.621
59	1.5279	0.1174	-0.6934	1.2525	-0.0072	0.8312	-0.0643	0.2123	-0.1968	-0.2613	-0.0616	-0.1419	0.1244	0.0231	0.1259	0.2252	0.0192	0.0946	0.1455	-0.0622	0.2174	1.44	18.583	35.236
60	5.4686	-1.1573	1.5995	4.3155	0.0132	13.609	0.083	0.3201	-0.1663	-0.2153	-0.0406	0.158	0.6496	-0.2262	-0.0424	0.221	-0.0434	0.0356	0.1196	-0.0812	0.2345	-12.373	8.886	37.47
61	0.8496	-0.0929	0.1533	0.9205	-0.7297	1.1508	-0.0295	-0.0845	0.2167	0.0991	0.069	-0.0611	-0.247	0.0232	-0.0396	0.1136	-0.0212	0.051	0.0612	-0.0643	0.1165	77.238	71.894	51.303
62	3.1514	-2.0495	-0.7132	2.6599	0.3475	3.9613	-0.0883	-0.4567	0.4586	0.2606	0.0931	-0.1281	-0.2714	0.1131	-0.0048	0.1762	-0.0113	0.0162	0.1597	-0.0848	0.111	77.145	66.432	74.098
63	1.0118	-0.1457	-0.1724	0.5713	-0.0915	0.588	-0.0039	-0.0936	0.0354	0.096	0.0549	0.0763	-0.0647	-0.0551	-0.051	0.0629	0.006	0.0583	0.0274	-0.0061	0.0603	58.472	62.119	57.721
64	3.2867	-2.1484	2.6407	2.169	-2.8732	6.5522	-0.0506	0.017	-0.002	0.058	0.0488	0.1582	0.0693	-0.1598	0.0017	0.0381	-0.0121	0.0552	0.069	0.0111	0.1334	40.522	60.636	55.427
65	1.0082	-0.3243	-0.244	0.6813	0.1368	0.544	0.0427	0.0411	0.0906	0.0103	0.0209	0.1136	-0.0798	-0.1302	-0.0636	0.0491	0.0136	0.05	0.0426	0.0169	0.0798	51.311	67.464	50.607
66	3.5862	-1.475	1.0216	1.9319	0.3425	3.855	-0.1508	-0.3916	0.14	0.2946	0.1682	0.0226	-0.033	-0.0093	-0.0174	0.168	0.0403	0.0792	0.0954	-0.0447	0.0928	54.417	71.299	71.515
67	0.7743	-0.139	-0.0505	0.5803	0.0314	1.0048	0.0119	0.0411	0.0463	0.0264	0.039	0.0596	-0.0806	-0.0325	-0.0509	0.0356	-0.0071	0.0433	0.0139	-0.0074	0.0594	62.55	64.141	47.079
68	1.0504	-0.4687	-0.1752	4.1879	1.3828	1.4025	0.0346	0.164	-0.038	-0.1902	0.0032	0.2496	-0.0691	-0.1937	-0.0379	0.052	0.0109	-0.0081	0.1493	0.0273	0.0733	47.118	61.831	31.96
69	2.5794	0.3447	-1.2685	1.0217	-0.3757	1.5155	-0.0118	0.1038	-0.0898	-0.0312	0.0217	0.1807	0.0511	-0.1682	-0.01	0.0295	-0.0096	-0.0043	0.067	-0.0108	0.0781	52.041	52.365	36.917
70	8.384	3.4612	1.3452	7.8118	1.1924	4.4723	-0.038	0.4076	-0.143	-0.2943	-0.0024	0.3092	0.0789	-0.2067	0.0404	0.0922	0.0161	-0.027	0.1739	-0.0107	0.0549	56.866	54.522	21.58
71	0.8385	-0.4329	0.0267	1.4647	-0.5252	0.5798	0.0272	0.1377	-0.0586	-0.2357	-0.0058	0.1529	0.105	-0.0962	-0.0214	0.0711	-0.0194	0.0122	0.0713	-0.0337	0.0655	71.625	49.389	32.862
72	2.4621	-0.6989	-1.6327	3.1934	0.6111	3.1034	-0.1015	0.2033	-0.2512	-0.1319	0.0211	0.1397	0.2623	-0.1724	0.0803	0.0616	-0.008	0.006	0.0428	-0.0369	0.0583	86.73	31.706	34.759
73	0.9237	-0.2045	-0.2387	0.596	-0.1756	0.6326	0.0431	0.0557	0.036	-0.0784	-0.0037	-0.0937	-0.0117	0.0595	-0.0395	0.0493	-0.0143	0.0393	0.0486	-0.0328	0.0468	93.176	54.986	29.814
74	1.6845	-1.4787	0.1048	4.7798	-1.5929	2.6839	0.1214	0.1872	0.2583	-0.176	-0.0791	-0.2829	-0.1418	0.1437	-0.0423	0.0866	-0.0448	0.0908	0.1072	-0.0223	0.1451	104.951	67.045	19.289
75	1.302	-0.3926	-0.5924	0.8269	0.205	0.7812	0.1201	0.1744	0.1375	-0.1511	-0.0355	-0.105	-0.1396	-0.0247	-0.0846	0.0963	-0.0054	0.069	0.0642	-0.0016	0.0573	90.999	65.767	19.737
76	0.9799	-0.4968	-0.6726	0.814	0.598	1.5492	0.0416	0.0775	-0.0095	-0.0886	-0.017	-0.0179	0.0361	0.0696	-0.0246	0.0399	-0.0092	0.0248	0.0413	-0.0289	0.0306	91.142	51.245	27.768
77	1.1468	1.9289	0.1697	6.8656	0.2955	0.4779	0.036	0.0219	0.1755	-0.1157	0.0145	0.1761	-0.1077	-0.0116	-0.0505	0.0806	0.0061	0.0661	0.0469	-0.01	0.0798	77.395	78.84	32.008
78	1.0818	0.4157	0.3275	1.8132	1.5064	3.4207	0.0742	0.0747	0.1712	-0.1322	-0.004	-0.1126	-0.2146	-0.0011	-0.0702	0.1089	0.0057	0.0807	0.0218	0.007	0.1359	86.65	82.797	29.068
79	1.6053	-0.0601	-0.2713	0.607	-0.0523	0.5751	0.0584	0.0043	0.1311	-0.0417	0.0287	-0.1657	-0.1055	0.1386	-0.0871	0.0948	-0.0416	0.0728	0.0501	-0.0428	0.1144	91.269	77.524	37.505
80	5.1967	4.7355	0.5214	8.2954	1.01	2.5943	-0.1202	0.0883	0.2234	-0.0578	0.1166	0.029	-0.2048	0.0766	0.0036	0.1144	0.0043	0.0667	0.0336	-0.0228	0.1151	79.541	88.758	40.966

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	A	4 - 27
2	X-RAY DIFFRACTION	2	ALL	A	28 - 67
3	X-RAY DIFFRACTION	3	ALL	A	68 - 100
4	X-RAY DIFFRACTION	4	ALL	A	101 - 226
5	X-RAY DIFFRACTION	5	ALL	A	227 - 243
6	X-RAY DIFFRACTION	6	ALL	A	244 - 295
7	X-RAY DIFFRACTION	7	ALL	A	296 - 313
8	X-RAY DIFFRACTION	8	ALL	A	314 - 355
9	X-RAY DIFFRACTION	9	ALL	A	356 - 409
10	X-RAY DIFFRACTION	10	ALL	A	410 - 427
11	X-RAY DIFFRACTION	11	ALL	B	4 - 34
12	X-RAY DIFFRACTION	12	ALL	B	35 - 52
13	X-RAY DIFFRACTION	13	ALL	B	53 - 167
14	X-RAY DIFFRACTION	14	ALL	B	168 - 176
15	X-RAY DIFFRACTION	15	ALL	B	177 - 226
16	X-RAY DIFFRACTION	16	ALL	B	227 - 252
17	X-RAY DIFFRACTION	17	ALL	B	253 - 311
18	X-RAY DIFFRACTION	18	ALL	B	312 - 354
19	X-RAY DIFFRACTION	19	ALL	B	355 - 409
20	X-RAY DIFFRACTION	20	ALL	B	410 - 427
21	X-RAY DIFFRACTION	21	ALL	C	3 - 7
22	X-RAY DIFFRACTION	22	ALL	C	8 - 29
23	X-RAY DIFFRACTION	23	ALL	C	30 - 99
24	X-RAY DIFFRACTION	24	ALL	C	100 - 148
25	X-RAY DIFFRACTION	25	ALL	C	149 - 226
26	X-RAY DIFFRACTION	26	ALL	C	227 - 255
27	X-RAY DIFFRACTION	27	ALL	C	256 - 311
28	X-RAY DIFFRACTION	28	ALL	C	312 - 353
29	X-RAY DIFFRACTION	29	ALL	C	354 - 409
30	X-RAY DIFFRACTION	30	ALL	C	410 - 425
31	X-RAY DIFFRACTION	31	ALL	D	1 - 34
32	X-RAY DIFFRACTION	32	ALL	D	35 - 52
33	X-RAY DIFFRACTION	33	ALL	D	53 - 99
34	X-RAY DIFFRACTION	34	ALL	D	100 - 143
35	X-RAY DIFFRACTION	35	ALL	D	144 - 286
36	X-RAY DIFFRACTION	36	ALL	D	287 - 317
37	X-RAY DIFFRACTION	37	ALL	D	318 - 359
38	X-RAY DIFFRACTION	38	ALL	D	360 - 383
39	X-RAY DIFFRACTION	39	ALL	D	384 - 394
40	X-RAY DIFFRACTION	40	ALL	D	395 - 424
41	X-RAY DIFFRACTION	41	ALL	E	3 - 34
42	X-RAY DIFFRACTION	42	ALL	E	35 - 52
43	X-RAY DIFFRACTION	43	ALL	E	53 - 99
44	X-RAY DIFFRACTION	44	ALL	E	100 - 124
45	X-RAY DIFFRACTION	45	ALL	E	125 - 148
46	X-RAY DIFFRACTION	46	ALL	E	149 - 204
47	X-RAY DIFFRACTION	47	ALL	E	205 - 285
48	X-RAY DIFFRACTION	48	ALL	E	286 - 317
49	X-RAY DIFFRACTION	49	ALL	E	318 - 353
50	X-RAY DIFFRACTION	50	ALL	E	354 - 427
51	X-RAY DIFFRACTION	51	ALL	F	2 - 68
52	X-RAY DIFFRACTION	52	ALL	F	69 - 99
53	X-RAY DIFFRACTION	53	ALL	F	100 - 124
54	X-RAY DIFFRACTION	54	ALL	F	125 - 148
55	X-RAY DIFFRACTION	55	ALL	F	149 - 235
56	X-RAY DIFFRACTION	56	ALL	F	236 - 295
57	X-RAY DIFFRACTION	57	ALL	F	296 - 325
58	X-RAY DIFFRACTION	58	ALL	F	326 - 361
59	X-RAY DIFFRACTION	59	ALL	F	362 - 409
60	X-RAY DIFFRACTION	60	ALL	F	410 - 424
61	X-RAY DIFFRACTION	61	ALL	G	3 - 34
62	X-RAY DIFFRACTION	62	ALL	G	35 - 52
63	X-RAY DIFFRACTION	63	ALL	G	53 - 122
64	X-RAY DIFFRACTION	64	ALL	G	123 - 142
65	X-RAY DIFFRACTION	65	ALL	G	143 - 226
66	X-RAY DIFFRACTION	66	ALL	G	227 - 252
67	X-RAY DIFFRACTION	67	ALL	G	253 - 311
68	X-RAY DIFFRACTION	68	ALL	G	312 - 358
69	X-RAY DIFFRACTION	69	ALL	G	359 - 409
70	X-RAY DIFFRACTION	70	ALL	G	410 - 425
71	X-RAY DIFFRACTION	71	ALL	H	3 - 34
72	X-RAY DIFFRACTION	72	ALL	H	35 - 50
73	X-RAY DIFFRACTION	73	ALL	H	51 - 124
74	X-RAY DIFFRACTION	74	ALL	H	125 - 148
75	X-RAY DIFFRACTION	75	ALL	H	149 - 203
76	X-RAY DIFFRACTION	76	ALL	H	204 - 285
77	X-RAY DIFFRACTION	77	ALL	H	286 - 313
78	X-RAY DIFFRACTION	78	ALL	H	314 - 361
79	X-RAY DIFFRACTION	79	ALL	H	362 - 409
80	X-RAY DIFFRACTION	80	ALL	H	410 - 427

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