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- PDB-6q8o: Respiratory complex I from Thermus thermophilus with bound Pieric... -

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Basic information

Entry
Database: PDB / ID: 6q8o
TitleRespiratory complex I from Thermus thermophilus with bound Piericidin A
Components(NADH-quinone oxidoreductase subunit ...NADH dehydrogenase (quinone)) x 16
KeywordsMEMBRANE PROTEIN / Respiratory chain / complex I / NADH:ubiquinone oxidoreductase / electron transfer / proton translocation
Function / homology
Function and homology information


Translocases; Catalysing the translocation of protons; Linked to oxidoreductase reactions / NADH:ubiquinone reductase (non-electrogenic) activity / respiratory chain complex I / molybdopterin cofactor binding / oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor / iron-sulfur cluster assembly / NADH dehydrogenase (ubiquinone) activity / quinone binding / ATP synthesis coupled electron transport / ferric iron binding ...Translocases; Catalysing the translocation of protons; Linked to oxidoreductase reactions / NADH:ubiquinone reductase (non-electrogenic) activity / respiratory chain complex I / molybdopterin cofactor binding / oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor / iron-sulfur cluster assembly / NADH dehydrogenase (ubiquinone) activity / quinone binding / ATP synthesis coupled electron transport / ferric iron binding / 2 iron, 2 sulfur cluster binding / NAD binding / FMN binding / 4 iron, 4 sulfur cluster binding / oxidoreductase activity / iron ion binding / metal ion binding / plasma membrane
Similarity search - Function
Domain of unknown function DUF3197 / TTHA1528-like superfamily / Protein of unknown function (DUF3197) / NADH-quinone oxidoreductase, subunit15 / NADH-quinone oxidoreductase, subunit 15 superfamily / NADH-quinone oxidoreductase chain 15 / Frataxin/CyaY superfamily / NAD(P)H-quinone oxidoreductase subunit 3, bacterial/plastid / NAD(P)H-quinone oxidoreductase, subunit N/subunit 2 / Molybdopterin oxidoreductase Fe4S4 domain ...Domain of unknown function DUF3197 / TTHA1528-like superfamily / Protein of unknown function (DUF3197) / NADH-quinone oxidoreductase, subunit15 / NADH-quinone oxidoreductase, subunit 15 superfamily / NADH-quinone oxidoreductase chain 15 / Frataxin/CyaY superfamily / NAD(P)H-quinone oxidoreductase subunit 3, bacterial/plastid / NAD(P)H-quinone oxidoreductase, subunit N/subunit 2 / Molybdopterin oxidoreductase Fe4S4 domain / Molybdopterin oxidoreductase Fe4S4 domain / 4Fe-4S binding domain / Molybdopterin dinucleotide-binding domain / Molydopterin dinucleotide binding domain / Soluble ligand binding domain / SLBB domain / 2Fe-2S iron-sulfur cluster binding domain / Cro/C1-type helix-turn-helix domain / Respiratory-chain NADH dehydrogenase 20 Kd subunit signature. / NADH-ubiquinone oxidoreductase, 20 Kd subunit / NADH-quinone oxidoreductase, chain I / NAD(P)H-quinone oxidoreductase subunit D/H / NADH:ubiquinone oxidoreductase, 49kDa subunit, conserved site / Respiratory chain NADH dehydrogenase 49 Kd subunit signature. / NADH-quinone oxidoreductase, subunit D / Respiratory-chain NADH dehydrogenase, 49 Kd subunit / NADH:ubiquinone oxidoreductase, subunit G / Respiratory-chain NADH dehydrogenase 75 Kd subunit signature 3. / Respiratory-chain NADH dehydrogenase 75 Kd subunit signature 2. / NADH-ubiquinone/plastoquinone oxidoreductase chain 6, subunit NuoJ / NADH dehydrogenase, subunit C / NADH ubiquinone oxidoreductase, F subunit / NADH-plastoquinone oxidoreductase, chain 5 subgroup / NADH:ubiquinone oxidoreductase, 30kDa subunit, conserved site / Respiratory chain NADH dehydrogenase 30 Kd subunit signature. / NADH-quinone oxidoreductase, chain M/4 / 2Fe-2S iron-sulfur cluster binding domain / Respiratory-chain NADH dehydrogenase 75 Kd subunit signature 1. / NADH-ubiquinone oxidoreductase chain 4L/K / NADH:ubiquinone/plastoquinone oxidoreductase, chain 6 / NADH-ubiquinone/plastoquinone oxidoreductase chain 6 / NADH:ubiquinone oxidoreductase, 75kDa subunit, conserved site / NADH:ubiquinone oxidoreductase, 30kDa subunit / NADH-Ubiquinone oxidoreductase (complex I), chain 5 N-terminal / NADH-quinone oxidoreductase, chain 5-like / NADH:ubiquinone oxidoreductase, 30kDa subunit superfamily / Respiratory-chain NADH dehydrogenase, 30 Kd subunit / NADH-Ubiquinone oxidoreductase (complex I), chain 5 N-terminus / NADH-ubiquinone oxidoreductase-G iron-sulfur binding region / NADH-ubiquinone oxidoreductase-G iron-sulfur binding region / Respiratory-chain NADH dehydrogenase 51 Kd subunit signature 1. / NADH-ubiquinone oxidoreductase chain 4L/Mnh complex subunit C1-like / NADH-ubiquinone/plastoquinone oxidoreductase chain 4L / NADH:ubiquinone/plastoquinone oxidoreductase, chain 3 / NADH:ubiquinone oxidoreductase, subunit 3 superfamily / NADH-ubiquinone/plastoquinone oxidoreductase, chain 3 / Respiratory-chain NADH dehydrogenase 24 Kd subunit signature. / NADH:ubiquinone oxidoreductase, subunit 1, conserved site / Respiratory-chain NADH dehydrogenase subunit 1 signature 1. / Respiratory-chain NADH dehydrogenase subunit 1 signature 2. / NADH:ubiquinone oxidoreductase, subunit 1/F420H2 oxidoreductase subunit H / NADH dehydrogenase / NuoE domain / NADH:ubiquinone oxidoreductase / NADH-quinone oxidoreductase subunit E-like / Thioredoxin-like [2Fe-2S] ferredoxin / NADH:quinone oxidoreductase/Mrp antiporter, membrane subunit / Proton-conducting membrane transporter / NADH-quinone oxidoreductase subunit E, N-terminal / NADH:ubiquinone oxidoreductase, subunit G, iron-sulphur binding / His(Cys)3-ligated-type [4Fe-4S] domain profile. / NADH:ubiquinone oxidoreductase, 51kDa subunit, conserved site / Respiratory-chain NADH dehydrogenase 51 Kd subunit signature 2. / Aspartate decarboxylase-like domain superfamily / NADH-ubiquinone oxidoreductase 51kDa subunit, FMN-binding domain / NADH-ubiquinone oxidoreductase 51kDa subunit, iron-sulphur binding domain / NADH-ubiquinone oxidoreductase 51kDa subunit, iron-sulphur binding domain superfamily / NADH-ubiquinone oxidoreductase 51kDa subunit, FMN-binding domain superfamily / Respiratory-chain NADH dehydrogenase 51 Kd subunit / NADH-ubiquinone oxidoreductase-F iron-sulfur binding region / NADH-ubiquinone oxidoreductase-F iron-sulfur binding region / Molybdopterin oxidoreductase, 4Fe-4S domain / Prokaryotic molybdopterin oxidoreductases 4Fe-4S domain profile. / NADH:ubiquinone oxidoreductase-like, 20kDa subunit / NADH ubiquinone oxidoreductase, 20 Kd subunit / Molybdopterin oxidoreductase / Molybdopterin oxidoreductase / [NiFe]-hydrogenase, large subunit / 4Fe-4S dicluster domain / 2Fe-2S ferredoxin-type iron-sulfur binding domain profile. / 2Fe-2S ferredoxin-type iron-sulfur binding domain / 2Fe-2S ferredoxin-like superfamily / 4Fe-4S ferredoxin, iron-sulphur binding, conserved site / 4Fe-4S ferredoxin-type iron-sulfur binding region signature. / 4Fe-4S ferredoxin-type iron-sulfur binding domain profile. / 4Fe-4S ferredoxin-type, iron-sulphur binding domain / Thioredoxin-like superfamily
Similarity search - Domain/homology
FE2/S2 (INORGANIC) CLUSTER / FLAVIN MONONUCLEOTIDE / Piericidin A / IRON/SULFUR CLUSTER / NADH-quinone oxidoreductase subunit 7 / NADH-quinone oxidoreductase subunit 6 / NADH-quinone oxidoreductase subunit 5 / NADH-quinone oxidoreductase subunit 4 / NADH-quinone oxidoreductase subunit 2 / NADH-quinone oxidoreductase subunit 1 ...FE2/S2 (INORGANIC) CLUSTER / FLAVIN MONONUCLEOTIDE / Piericidin A / IRON/SULFUR CLUSTER / NADH-quinone oxidoreductase subunit 7 / NADH-quinone oxidoreductase subunit 6 / NADH-quinone oxidoreductase subunit 5 / NADH-quinone oxidoreductase subunit 4 / NADH-quinone oxidoreductase subunit 2 / NADH-quinone oxidoreductase subunit 1 / NADH-quinone oxidoreductase subunit 3 / NADH-quinone oxidoreductase subunit 9 / NADH-quinone oxidoreductase subunit 10 / NADH-quinone oxidoreductase subunit 11 / NADH-quinone oxidoreductase subunit 12 / NADH-quinone oxidoreductase subunit 13 / NADH-quinone oxidoreductase subunit 14 / Uncharacterized protein / NADH-quinone oxidoreductase subunit 15 / NADH-quinone oxidoreductase subunit 8
Similarity search - Component
Biological speciesThermus thermophilus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.605 Å
AuthorsGutierrez-Fernandez, J. / Minhas, G.S. / Sazanov, L.A.
Funding support United Kingdom, 1items
OrganizationGrant numberCountry
Medical Research Council (United Kingdom)MC_U105674180 United Kingdom
CitationJournal: Nat Commun / Year: 2020
Title: Key role of quinone in the mechanism of respiratory complex I.
Authors: Javier Gutiérrez-Fernández / Karol Kaszuba / Gurdeep S Minhas / Rozbeh Baradaran / Margherita Tambalo / David T Gallagher / Leonid A Sazanov /
Abstract: Complex I is the first and the largest enzyme of respiratory chains in bacteria and mitochondria. The mechanism which couples spatially separated transfer of electrons to proton translocation in ...Complex I is the first and the largest enzyme of respiratory chains in bacteria and mitochondria. The mechanism which couples spatially separated transfer of electrons to proton translocation in complex I is not known. Here we report five crystal structures of T. thermophilus enzyme in complex with NADH or quinone-like compounds. We also determined cryo-EM structures of major and minor native states of the complex, differing in the position of the peripheral arm. Crystal structures show that binding of quinone-like compounds (but not of NADH) leads to a related global conformational change, accompanied by local re-arrangements propagating from the quinone site to the nearest proton channel. Normal mode and molecular dynamics analyses indicate that these are likely to represent the first steps in the proton translocation mechanism. Our results suggest that quinone binding and chemistry play a key role in the coupling mechanism of complex I.
History
DepositionDec 15, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 2, 2020Provider: repository / Type: Initial release
Revision 1.1Jan 24, 2024Group: 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
1: NADH-quinone oxidoreductase subunit 1
2: NADH-quinone oxidoreductase subunit 2
3: NADH-quinone oxidoreductase subunit 3
4: NADH-quinone oxidoreductase subunit 4
5: NADH-quinone oxidoreductase subunit 5
6: NADH-quinone oxidoreductase subunit 6
9: NADH-quinone oxidoreductase subunit 9
7: NADH-quinone oxidoreductase subunit 15
W: NADH-quinone oxidoreductase subunit 16
A: NADH-quinone oxidoreductase subunit 7
J: NADH-quinone oxidoreductase subunit 10
K: NADH-quinone oxidoreductase subunit 11
L: NADH-quinone oxidoreductase subunit 12
M: NADH-quinone oxidoreductase subunit 13
N: NADH-quinone oxidoreductase subunit 14
H: NADH-quinone oxidoreductase subunit 8
B: NADH-quinone oxidoreductase subunit 1
C: NADH-quinone oxidoreductase subunit 2
D: NADH-quinone oxidoreductase subunit 3
E: NADH-quinone oxidoreductase subunit 4
F: NADH-quinone oxidoreductase subunit 5
G: NADH-quinone oxidoreductase subunit 6
O: NADH-quinone oxidoreductase subunit 9
I: NADH-quinone oxidoreductase subunit 15
X: NADH-quinone oxidoreductase subunit 16
P: NADH-quinone oxidoreductase subunit 7
R: NADH-quinone oxidoreductase subunit 10
S: NADH-quinone oxidoreductase subunit 11
T: NADH-quinone oxidoreductase subunit 12
U: NADH-quinone oxidoreductase subunit 13
V: NADH-quinone oxidoreductase subunit 14
Q: NADH-quinone oxidoreductase subunit 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)1,081,40854
Polymers1,074,03832
Non-polymers7,37022
Water0
1
1: NADH-quinone oxidoreductase subunit 1
2: NADH-quinone oxidoreductase subunit 2
3: NADH-quinone oxidoreductase subunit 3
4: NADH-quinone oxidoreductase subunit 4
5: NADH-quinone oxidoreductase subunit 5
6: NADH-quinone oxidoreductase subunit 6
9: NADH-quinone oxidoreductase subunit 9
7: NADH-quinone oxidoreductase subunit 15
W: NADH-quinone oxidoreductase subunit 16
A: NADH-quinone oxidoreductase subunit 7
J: NADH-quinone oxidoreductase subunit 10
K: NADH-quinone oxidoreductase subunit 11
L: NADH-quinone oxidoreductase subunit 12
M: NADH-quinone oxidoreductase subunit 13
N: NADH-quinone oxidoreductase subunit 14
H: NADH-quinone oxidoreductase subunit 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)540,70427
Polymers537,01916
Non-polymers3,68511
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: NADH-quinone oxidoreductase subunit 1
C: NADH-quinone oxidoreductase subunit 2
D: NADH-quinone oxidoreductase subunit 3
E: NADH-quinone oxidoreductase subunit 4
F: NADH-quinone oxidoreductase subunit 5
G: NADH-quinone oxidoreductase subunit 6
O: NADH-quinone oxidoreductase subunit 9
I: NADH-quinone oxidoreductase subunit 15
X: NADH-quinone oxidoreductase subunit 16
P: NADH-quinone oxidoreductase subunit 7
R: NADH-quinone oxidoreductase subunit 10
S: NADH-quinone oxidoreductase subunit 11
T: NADH-quinone oxidoreductase subunit 12
U: NADH-quinone oxidoreductase subunit 13
V: NADH-quinone oxidoreductase subunit 14
Q: NADH-quinone oxidoreductase subunit 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)540,70427
Polymers537,01916
Non-polymers3,68511
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)95.140, 336.590, 262.790
Angle α, β, γ (deg.)90.00, 100.41, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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NADH-quinone oxidoreductase subunit ... , 16 types, 32 molecules 1B2C3D4E5F6G9O7IWXAPJRKSLTMUNVHQ

#1: Protein NADH-quinone oxidoreductase subunit 1 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 1 / NDH-1 subunit 1


Mass: 48693.715 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56222, EC: 1.6.5.11
#2: Protein NADH-quinone oxidoreductase subunit 2 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 2 / NDH-1 subunit 2


Mass: 20309.162 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56221, EC: 1.6.5.11
#3: Protein NADH-quinone oxidoreductase subunit 3 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 3 / NDH-1 subunit 3


Mass: 86656.203 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56223, EC: 1.6.5.11
#4: Protein NADH-quinone oxidoreductase subunit 4 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 4 / NDH-1 subunit 4


Mass: 46428.027 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56220, EC: 1.6.5.11
#5: Protein NADH-quinone oxidoreductase subunit 5 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 5 / NDH-1 subunit 5


Mass: 23893.254 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56219, EC: 1.6.5.11
#6: Protein NADH-quinone oxidoreductase subunit 6 / NADH dehydrogenase (quinone) / NADH dehydrogenase I subunit 6 / NDH-1 subunit 6


Mass: 20262.564 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56218, EC: 1.6.5.11
#7: Protein NADH-quinone oxidoreductase subunit 9 / NADH dehydrogenase (quinone) / NADH dehydrogenase I subunit 9 / NDH-1 subunit 9


Mass: 20106.309 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56224, EC: 1.6.5.11
#8: Protein NADH-quinone oxidoreductase subunit 15 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 15 / NDH-1 subunit 15


Mass: 14812.074 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SKZ7, EC: 1.6.5.11
#9: Protein NADH-quinone oxidoreductase subunit 16 / NADH dehydrogenase (quinone)


Mass: 14201.612 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q5SI52
#10: Protein NADH-quinone oxidoreductase subunit 7 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 7 / NDH-1 subunit 7


Mass: 13154.656 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56217, EC: 1.6.5.11
#11: Protein NADH-quinone oxidoreductase subunit 10 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 10 / NDH-1 subunit 10


Mass: 18563.330 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56225, EC: 1.6.5.11
#12: Protein NADH-quinone oxidoreductase subunit 11 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 11 / NDH-1 subunit 11


Mass: 10002.788 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56226, EC: 1.6.5.11
#13: Protein NADH-quinone oxidoreductase subunit 12 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 12 / NDH-1 subunit 12


Mass: 65189.930 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56227, EC: 1.6.5.11
#14: Protein NADH-quinone oxidoreductase subunit 13 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 13 / NDH-1 subunit 13


Mass: 49247.117 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56228, EC: 1.6.5.11
#15: Protein NADH-quinone oxidoreductase subunit 14 / NADH dehydrogenase (quinone) / NADH dehydrogenase I chain 14 / NDH-1 subunit 14


Mass: 44463.895 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q56229, EC: 1.6.5.11
#16: Protein NADH-quinone oxidoreductase subunit 8 / NADH dehydrogenase (quinone) / NADH dehydrogenase I subunit 8 / NDH-1 subunit 8


Mass: 41034.523 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) (bacteria)
Strain: HB8 / ATCC 27634 / DSM 579 / References: UniProt: Q60019, EC: 1.6.5.11

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Non-polymers , 4 types, 22 molecules

#17: Chemical
ChemComp-SF4 / IRON/SULFUR CLUSTER / Iron–sulfur cluster


Mass: 351.640 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Fe4S4
#18: Chemical ChemComp-FMN / FLAVIN MONONUCLEOTIDE / RIBOFLAVIN MONOPHOSPHATE / Flavin mononucleotide


Mass: 456.344 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C17H21N4O9P
#19: Chemical
ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER / Iron–sulfur cluster


Mass: 175.820 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe2S2
#20: Chemical ChemComp-HQH / Piericidin A / Piericidin A


Mass: 415.566 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C25H37NO4 / Feature type: SUBJECT OF INVESTIGATION / Comment: antibiotic*YM

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.95 Å3/Da / Density % sol: 68.9 %
Crystal growTemperature: 296 K / Method: vapor diffusion, sitting drop / pH: 6
Details: 100 mM Bis-Tris pH 6.0, 24% (w/v) PEG 4000, 100 mM KCl, 100 mM glutaric acid and 0.59 mM n-undecyl-beta-maltoside

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.9 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 24, 2011
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9 Å / Relative weight: 1
Reflection twinOperator: -H,-K,H+L / Fraction: 0.49
ReflectionResolution: 3.6→49.164 Å / Num. obs: 182595 / % possible obs: 96.1 % / Redundancy: 2.1 % / Rmerge(I) obs: 0.153 / Rpim(I) all: 0.133 / Net I/σ(I): 4.5
Reflection shellResolution: 3.6→3.79 Å / Redundancy: 2.1 % / Rmerge(I) obs: 1.239 / Mean I/σ(I) obs: 0.7 / Num. unique obs: 26923 / Rpim(I) all: 1.106 / % possible all: 97.2

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Processing

Software
NameVersionClassification
PHENIX(1.13rc1_2961: ???)refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4HEA

4hea


Resolution: 3.605→49.164 Å / Cross valid method: FREE R-VALUE / Phase error: 22.03
Details: TLS refinement. Twin refinement. TWINNING INFORMATION: FRACTION: 0.490 OPERATOR: -h,-k,h+l Data cut anisotropically to limits (Angstrom) along a*, b* and c*: 3.6, 4.2, 3.7
RfactorNum. reflection% reflection
Rfree0.2352 1595 1.07 %
Rwork0.2179 --
obs0.2194 148790 79.8 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 111.8 Å2
Refinement stepCycle: LAST / Resolution: 3.605→49.164 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms73896 0 250 0 74146
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00576250
X-RAY DIFFRACTIONf_angle_d0.804103990
X-RAY DIFFRACTIONf_dihedral_angle_d6.82144658
X-RAY DIFFRACTIONf_chiral_restr0.04411644
X-RAY DIFFRACTIONf_plane_restr0.00613110
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.619-3.73570.2817410.28163021X-RAY DIFFRACTION18
3.7357-3.8690.259700.26437842X-RAY DIFFRACTION47
3.869-4.02370.27981110.247711283X-RAY DIFFRACTION68
4.0237-4.20650.24211560.236314174X-RAY DIFFRACTION85
4.2065-4.42780.25661710.224215919X-RAY DIFFRACTION95
4.4278-4.70450.2271640.224115960X-RAY DIFFRACTION95
4.7045-5.06670.22011920.221115865X-RAY DIFFRACTION95
5.0667-5.57450.2311640.224815846X-RAY DIFFRACTION94
5.5745-6.37640.27261660.221416020X-RAY DIFFRACTION96
6.3764-8.01590.22761400.202315860X-RAY DIFFRACTION95
8.0159-33.81310.21611670.196115273X-RAY DIFFRACTION90
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°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)
10.00510.0007-0.01330.0008-0.00770.0240.175-0.11050.1595-0.0335-0.0927-0.09790.0820.1732-0.00151.4624-0.03820.34741.40610.32341.0904-41.401619.6143406.7396
20.13210.0726-0.05550.1090.02260.06420.15530.1324-0.10290.03950.13650.13910.0421-0.13310.15461.32310.4446-0.33271.14840.22960.8078-24.4727.6984397.4523
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1750.0946-0.09710.0880.0994-0.09110.08490.07140.12840.10090.045-0.02320.18550.05370.0751-0.00910.45110.1924-0.00450.5048-0.19150.6851-99.961696.1937423.723
1760.00410.0041-0.00520.0037-0.00560.00620.10890.1723-0.19710.0927-0.0322-0.06230.001-0.15940.0011.3196-0.4091-0.42121.9638-0.01751.2557-121.551113.5652428.5914
1770.0832-0.04060.04980.0231-0.0220.03360.1068-0.00760.02670.3068-0.0310.2485-0.1005-0.03470.01610.96040.00950.1840.6627-0.46281.0258-103.6659128.5922412.5787
1780.09720.011-0.0190.02760.03870.05680.24650.1711-0.14450.09760.0787-0.01880.2450.2724-0.00761.28380.35310.00621.2291-0.04820.8771-104.6836101.7154418.0059
1790.42220.6324-0.3230.9478-0.48510.25520.06420.06620.19990.29520.02590.156-0.05340.00690.25911.2429-0.0218-0.59021.399-0.16760.8864-106.1504114.4857415.4685
1800.00920.002-0.00560.0096-0.00630.0062-0.0153-0.0863-0.00920.0120.0294-0.0477-0.03510.0558-0.00031.60720.18690.28871.76930.03361.4298-86.7521107.8638399.2178
1810.00210.00470.00650.01220.01840.02750.0568-0.0470.0270.06270.08920.0025-0.01870.02090.00051.12820.30060.1751.70280.23071.3707-80.224103.6158410.2321
1820.0596-0.04540.01730.05910.03350.0608-0.08920.4285-0.19790.1248-0.0645-0.10670.13670.1085-0.00491.1890.02760.05210.9704-0.13651.1084-25.1798121.5301477.8535
1830.1546-0.0995-0.27850.11350.1950.50960.2973-0.27280.04150.1437-0.36970.04420.53470.2380.05510.76990.04270.17461.978-0.07140.8344-29.6676102.8062476.0423
1840.09250.0267-0.01880.03120.02420.0151-0.08150.0583-0.0022-0.20360.11260.10460.00050.14230.0011.3310.31920.08072.22320.29290.7622-13.866892.4904481.5501
185-0.0004-0.003-0.00190.00530.00240.01740.0311-0.0230.11850.1792-0.2027-0.05310.05440.18340.00071.16620.52220.01751.8649-0.39621.4679-0.5752101.2131474.3577
1860.00570.0031-0.00610.0569-0.00290.0058-0.24-0.1150.1539-0.1385-0.1694-0.0959-0.126-0.0228-0.00481.38240.0252-0.13371.47970.10731.489-24.482398.6714500.9081
1870.06510.0182-0.03920.01460.01590.09820.15250.29180.20680.0349-0.1448-0.1801-0.2065-0.40710.0071.6812-0.23760.42351.67180.30181.4249-14.825479.9335476.8812
1880.3131-0.2409-0.08840.78480.28610.12390.2186-0.23290.1444-0.1858-0.40960.1487-0.15930.1061-0.86681.04150.2320.49721.12950.19180.6941-69.811198.6278434.1358
1890.0351-0.06340.04940.1087-0.08850.0644-0.13750.15420.30860.055-0.4826-0.2139-0.0857-0.4523-0.11420.4319-0.0144-0.07281.0251-0.30231.4872-53.3959132.9342452.258
1900.08670.03-0.10170.7038-0.51290.47070.0151-0.53860.4925-0.2175-0.1975-0.2268-0.22920.5958-0.06370.7648-0.0926-0.09111.0881-0.21730.6983-59.8822113.6126452.2114
1910.1664-0.04490.09460.0055-0.02490.05070.11650.1924-0.17640.01260.00530.1158-0.0934-0.03530.05781.03450.11130.51971.18680.11491.0171-39.9722110.693457.8767
1920.4789-0.053-0.03260.4112-0.14710.06020.31630.55850.1813-0.4245-0.09020.03470.0240.0526-0.11331.40040.71040.14831.0949-0.11351.329-41.7697120.8774461.9926
1930.0785-0.00150.00580.00290.01380.17270.0644-0.0081-0.0451-0.1612-0.1631-0.13940.09890.0387-0.01390.76850.0366-0.05060.1256-0.02790.9877-87.5543140.4632413.731
1940.0540.13270.00690.6560.50310.7635-0.08730.02730.01390.0504-0.12880.2002-0.1068-0.2750.20630.79380.0493-0.22210.4486-0.29780.7263-89.6972135.6519428.2082
1950.55150.01790.264-0.0020.00250.448-0.0662-0.1460.0730.04110.03570.03070.1068-0.22110.48870.84350.2148-0.0760.5001-0.30030.7637-88.9245126.3599415.0325
1960.55690.145-0.13420.11010.05870.14840.0647-0.11640.12970.1217-0.09410.110.01550.01520.06240.93640.36760.07510.5229-0.04530.5867-92.2647115.652424.8516
1970.0356-0.00340.0327-0.0014-0.00490.02990.0610.24350.06410.0554-0.29640.0970.31170.436-0.00331.36770.04250.20911.5008-0.0620.7106-74.5179119.6877431.1135
1980.10730.0507-0.00320.033-0.0410.10570.08810.06790.23850.14090.2130.1068-0.161-0.05760.01461.22270.1406-0.02210.7022-0.44511.422-68.735124.8015430.7171
1990.1969-0.08810.10810.0225-0.03410.0655-0.102-0.1575-0.03110.04720.1946-0.19350.0338-0.0960.38930.55910.2688-0.07510.6036-0.38890.754-129.0379109.9836385.3255
2000.80230.1863-0.38510.3373-0.2870.37360.2467-0.41030.27030.2687-0.2418-0.3098-0.17480.2289-0.08270.85920.1189-0.15360.4989-0.14240.8812-123.2805121.8428391.0037
2010.0036-0.0006-0.00460.10180.12320.1753-0.02320.1204-0.0761-0.1426-0.18150.03890.1867-0.0432-0.24790.9750.3313-0.32180.6327-0.43181.2146-114.9167138.8587392.7876
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain '1' and (resid 2 through 38 )
2X-RAY DIFFRACTION2chain '1' and (resid 39 through 60 )
3X-RAY DIFFRACTION3chain '1' and (resid 61 through 86 )
4X-RAY DIFFRACTION4chain '1' and (resid 87 through 155 )
5X-RAY DIFFRACTION5chain '1' and (resid 156 through 232 )
6X-RAY DIFFRACTION6chain '1' and (resid 233 through 366 )
7X-RAY DIFFRACTION7chain '1' and (resid 367 through 438 )
8X-RAY DIFFRACTION8chain '2' and (resid 3 through 22 )
9X-RAY DIFFRACTION9chain '2' and (resid 23 through 38 )
10X-RAY DIFFRACTION10chain '2' and (resid 39 through 66 )
11X-RAY DIFFRACTION11chain '2' and (resid 67 through 77 )
12X-RAY DIFFRACTION12chain '2' and (resid 78 through 92 )
13X-RAY DIFFRACTION13chain '2' and (resid 93 through 104 )
14X-RAY DIFFRACTION14chain '2' and (resid 105 through 116 )
15X-RAY DIFFRACTION15chain '2' and (resid 117 through 132 )
16X-RAY DIFFRACTION16chain '2' and (resid 133 through 146 )
17X-RAY DIFFRACTION17chain '2' and (resid 147 through 158 )
18X-RAY DIFFRACTION18chain '2' and (resid 159 through 165 )
19X-RAY DIFFRACTION19chain '2' and (resid 166 through 180 )
20X-RAY DIFFRACTION20chain '3' and (resid 1 through 137 )
21X-RAY DIFFRACTION21chain '3' and (resid 138 through 193 )
22X-RAY DIFFRACTION22chain '3' and (resid 194 through 309 )
23X-RAY DIFFRACTION23chain '3' and (resid 310 through 350 )
24X-RAY DIFFRACTION24chain '3' and (resid 351 through 460 )
25X-RAY DIFFRACTION25chain '3' and (resid 461 through 595 )
26X-RAY DIFFRACTION26chain '3' and (resid 596 through 667 )
27X-RAY DIFFRACTION27chain '3' and (resid 668 through 719 )
28X-RAY DIFFRACTION28chain '3' and (resid 720 through 777 )
29X-RAY DIFFRACTION29chain '4' and (resid 26 through 139 )
30X-RAY DIFFRACTION30chain '4' and (resid 140 through 208 )
31X-RAY DIFFRACTION31chain '4' and (resid 209 through 247 )
32X-RAY DIFFRACTION32chain '4' and (resid 248 through 409 )
33X-RAY DIFFRACTION33chain '5' and (resid 1 through 13 )
34X-RAY DIFFRACTION34chain '5' and (resid 14 through 31 )
35X-RAY DIFFRACTION35chain '5' and (resid 32 through 43 )
36X-RAY DIFFRACTION36chain '5' and (resid 44 through 67 )
37X-RAY DIFFRACTION37chain '5' and (resid 68 through 86 )
38X-RAY DIFFRACTION38chain '5' and (resid 87 through 109 )
39X-RAY DIFFRACTION39chain '5' and (resid 110 through 121 )
40X-RAY DIFFRACTION40chain '5' and (resid 122 through 141 )
41X-RAY DIFFRACTION41chain '5' and (resid 142 through 175 )
42X-RAY DIFFRACTION42chain '5' and (resid 176 through 185 )
43X-RAY DIFFRACTION43chain '5' and (resid 186 through 196 )
44X-RAY DIFFRACTION44chain '6' and (resid 20 through 34 )
45X-RAY DIFFRACTION45chain '6' and (resid 35 through 56 )
46X-RAY DIFFRACTION46chain '6' and (resid 57 through 77 )
47X-RAY DIFFRACTION47chain '6' and (resid 78 through 181 )
48X-RAY DIFFRACTION48chain '9' and (resid 2 through 18 )
49X-RAY DIFFRACTION49chain '9' and (resid 19 through 38 )
50X-RAY DIFFRACTION50chain '9' and (resid 39 through 48 )
51X-RAY DIFFRACTION51chain '9' and (resid 49 through 74 )
52X-RAY DIFFRACTION52chain '9' and (resid 75 through 112 )
53X-RAY DIFFRACTION53chain '9' and (resid 113 through 135 )
54X-RAY DIFFRACTION54chain '9' and (resid 136 through 167 )
55X-RAY DIFFRACTION55chain '9' and (resid 168 through 181 )
56X-RAY DIFFRACTION56chain '7' and (resid 3 through 27 )
57X-RAY DIFFRACTION57chain '7' and (resid 28 through 60 )
58X-RAY DIFFRACTION58chain '7' and (resid 61 through 81 )
59X-RAY DIFFRACTION59chain '7' and (resid 82 through 111 )
60X-RAY DIFFRACTION60chain '7' and (resid 112 through 129 )
61X-RAY DIFFRACTION61chain 'W' and (resid 1 through 9 )
62X-RAY DIFFRACTION62chain 'W' and (resid 10 through 35 )
63X-RAY DIFFRACTION63chain 'W' and (resid 36 through 46 )
64X-RAY DIFFRACTION64chain 'W' and (resid 47 through 69 )
65X-RAY DIFFRACTION65chain 'W' and (resid 70 through 95 )
66X-RAY DIFFRACTION66chain 'W' and (resid 96 through 106 )
67X-RAY DIFFRACTION67chain 'W' and (resid 107 through 117 )
68X-RAY DIFFRACTION68chain 'W' and (resid 118 through 127 )
69X-RAY DIFFRACTION69chain 'A' and (resid 2 through 88 )
70X-RAY DIFFRACTION70chain 'A' and (resid 89 through 117 )
71X-RAY DIFFRACTION71chain 'J' and (resid 1 through 24 )
72X-RAY DIFFRACTION72chain 'J' and (resid 25 through 73 )
73X-RAY DIFFRACTION73chain 'J' and (resid 74 through 108 )
74X-RAY DIFFRACTION74chain 'J' and (resid 109 through 160 )
75X-RAY DIFFRACTION75chain 'K' and (resid 1 through 23 )
76X-RAY DIFFRACTION76chain 'K' and (resid 24 through 51 )
77X-RAY DIFFRACTION77chain 'K' and (resid 52 through 78 )
78X-RAY DIFFRACTION78chain 'K' and (resid 79 through 86 )
79X-RAY DIFFRACTION79chain 'K' and (resid 87 through 95 )
80X-RAY DIFFRACTION80chain 'L' and (resid 1 through 70 )
81X-RAY DIFFRACTION81chain 'L' and (resid 71 through 425 )
82X-RAY DIFFRACTION82chain 'L' and (resid 426 through 458 )
83X-RAY DIFFRACTION83chain 'L' and (resid 459 through 510 )
84X-RAY DIFFRACTION84chain 'L' and (resid 511 through 542 )
85X-RAY DIFFRACTION85chain 'L' and (resid 543 through 605 )
86X-RAY DIFFRACTION86chain 'M' and (resid 1 through 114 )
87X-RAY DIFFRACTION87chain 'M' and (resid 115 through 414 )
88X-RAY DIFFRACTION88chain 'M' and (resid 415 through 467 )
89X-RAY DIFFRACTION89chain 'N' and (resid 1 through 127 )
90X-RAY DIFFRACTION90chain 'N' and (resid 128 through 187 )
91X-RAY DIFFRACTION91chain 'N' and (resid 188 through 357 )
92X-RAY DIFFRACTION92chain 'N' and (resid 358 through 395 )
93X-RAY DIFFRACTION93chain 'N' and (resid 396 through 427 )
94X-RAY DIFFRACTION94chain 'H' and (resid 2 through 42 )
95X-RAY DIFFRACTION95chain 'H' and (resid 43 through 104 )
96X-RAY DIFFRACTION96chain 'H' and (resid 105 through 147 )
97X-RAY DIFFRACTION97chain 'H' and (resid 148 through 262 )
98X-RAY DIFFRACTION98chain 'H' and (resid 263 through 296 )
99X-RAY DIFFRACTION99chain 'H' and (resid 297 through 334 )
100X-RAY DIFFRACTION100chain 'H' and (resid 335 through 354 )
101X-RAY DIFFRACTION101chain 'B' and (resid 2 through 38 )
102X-RAY DIFFRACTION102chain 'B' and (resid 39 through 60 )
103X-RAY DIFFRACTION103chain 'B' and (resid 61 through 124 )
104X-RAY DIFFRACTION104chain 'B' and (resid 125 through 267 )
105X-RAY DIFFRACTION105chain 'B' and (resid 268 through 366 )
106X-RAY DIFFRACTION106chain 'B' and (resid 367 through 395 )
107X-RAY DIFFRACTION107chain 'B' and (resid 396 through 438 )
108X-RAY DIFFRACTION108chain 'C' and (resid 3 through 22 )
109X-RAY DIFFRACTION109chain 'C' and (resid 23 through 38 )
110X-RAY DIFFRACTION110chain 'C' and (resid 39 through 53 )
111X-RAY DIFFRACTION111chain 'C' and (resid 54 through 66 )
112X-RAY DIFFRACTION112chain 'C' and (resid 67 through 77 )
113X-RAY DIFFRACTION113chain 'C' and (resid 78 through 92 )
114X-RAY DIFFRACTION114chain 'C' and (resid 93 through 104 )
115X-RAY DIFFRACTION115chain 'C' and (resid 105 through 116 )
116X-RAY DIFFRACTION116chain 'C' and (resid 117 through 146 )
117X-RAY DIFFRACTION117chain 'C' and (resid 147 through 158 )
118X-RAY DIFFRACTION118chain 'C' and (resid 159 through 180 )
119X-RAY DIFFRACTION119chain 'D' and (resid 1 through 128 )
120X-RAY DIFFRACTION120chain 'D' and (resid 129 through 193 )
121X-RAY DIFFRACTION121chain 'D' and (resid 194 through 309 )
122X-RAY DIFFRACTION122chain 'D' and (resid 310 through 350 )
123X-RAY DIFFRACTION123chain 'D' and (resid 351 through 546 )
124X-RAY DIFFRACTION124chain 'D' and (resid 547 through 594 )
125X-RAY DIFFRACTION125chain 'D' and (resid 595 through 667 )
126X-RAY DIFFRACTION126chain 'D' and (resid 668 through 719 )
127X-RAY DIFFRACTION127chain 'D' and (resid 720 through 777 )
128X-RAY DIFFRACTION128chain 'E' and (resid 26 through 53 )
129X-RAY DIFFRACTION129chain 'E' and (resid 54 through 139 )
130X-RAY DIFFRACTION130chain 'E' and (resid 140 through 208 )
131X-RAY DIFFRACTION131chain 'E' and (resid 209 through 232 )
132X-RAY DIFFRACTION132chain 'E' and (resid 233 through 409 )
133X-RAY DIFFRACTION133chain 'F' and (resid 1 through 13 )
134X-RAY DIFFRACTION134chain 'F' and (resid 14 through 31 )
135X-RAY DIFFRACTION135chain 'F' and (resid 32 through 86 )
136X-RAY DIFFRACTION136chain 'F' and (resid 87 through 121 )
137X-RAY DIFFRACTION137chain 'F' and (resid 122 through 175 )
138X-RAY DIFFRACTION138chain 'F' and (resid 176 through 196 )
139X-RAY DIFFRACTION139chain 'G' and (resid 20 through 34 )
140X-RAY DIFFRACTION140chain 'G' and (resid 35 through 56 )
141X-RAY DIFFRACTION141chain 'G' and (resid 57 through 88 )
142X-RAY DIFFRACTION142chain 'G' and (resid 89 through 158 )
143X-RAY DIFFRACTION143chain 'G' and (resid 159 through 168 )
144X-RAY DIFFRACTION144chain 'G' and (resid 169 through 181 )
145X-RAY DIFFRACTION145chain 'O' and (resid 2 through 18 )
146X-RAY DIFFRACTION146chain 'O' and (resid 19 through 30 )
147X-RAY DIFFRACTION147chain 'O' and (resid 31 through 48 )
148X-RAY DIFFRACTION148chain 'O' and (resid 49 through 74 )
149X-RAY DIFFRACTION149chain 'O' and (resid 75 through 112 )
150X-RAY DIFFRACTION150chain 'O' and (resid 113 through 125 )
151X-RAY DIFFRACTION151chain 'O' and (resid 126 through 168 )
152X-RAY DIFFRACTION152chain 'O' and (resid 169 through 181 )
153X-RAY DIFFRACTION153chain 'I' and (resid 3 through 27 )
154X-RAY DIFFRACTION154chain 'I' and (resid 28 through 60 )
155X-RAY DIFFRACTION155chain 'I' and (resid 61 through 81 )
156X-RAY DIFFRACTION156chain 'I' and (resid 82 through 111 )
157X-RAY DIFFRACTION157chain 'I' and (resid 112 through 129 )
158X-RAY DIFFRACTION158chain 'X' and (resid 1 through 9 )
159X-RAY DIFFRACTION159chain 'X' and (resid 10 through 21 )
160X-RAY DIFFRACTION160chain 'X' and (resid 22 through 29 )
161X-RAY DIFFRACTION161chain 'X' and (resid 30 through 46 )
162X-RAY DIFFRACTION162chain 'X' and (resid 47 through 59 )
163X-RAY DIFFRACTION163chain 'X' and (resid 60 through 83 )
164X-RAY DIFFRACTION164chain 'X' and (resid 84 through 93 )
165X-RAY DIFFRACTION165chain 'X' and (resid 94 through 106 )
166X-RAY DIFFRACTION166chain 'X' and (resid 107 through 127 )
167X-RAY DIFFRACTION167chain 'P' and (resid 2 through 58 )
168X-RAY DIFFRACTION168chain 'P' and (resid 59 through 83 )
169X-RAY DIFFRACTION169chain 'P' and (resid 84 through 112 )
170X-RAY DIFFRACTION170chain 'P' and (resid 113 through 117 )
171X-RAY DIFFRACTION171chain 'R' and (resid 1 through 24 )
172X-RAY DIFFRACTION172chain 'R' and (resid 25 through 62 )
173X-RAY DIFFRACTION173chain 'R' and (resid 63 through 73 )
174X-RAY DIFFRACTION174chain 'R' and (resid 74 through 87 )
175X-RAY DIFFRACTION175chain 'R' and (resid 88 through 108 )
176X-RAY DIFFRACTION176chain 'R' and (resid 109 through 123 )
177X-RAY DIFFRACTION177chain 'R' and (resid 124 through 160 )
178X-RAY DIFFRACTION178chain 'S' and (resid 1 through 23 )
179X-RAY DIFFRACTION179chain 'S' and (resid 24 through 76 )
180X-RAY DIFFRACTION180chain 'S' and (resid 77 through 86 )
181X-RAY DIFFRACTION181chain 'S' and (resid 87 through 95 )
182X-RAY DIFFRACTION182chain 'T' and (resid 1 through 70 )
183X-RAY DIFFRACTION183chain 'T' and (resid 71 through 290 )
184X-RAY DIFFRACTION184chain 'T' and (resid 291 through 425 )
185X-RAY DIFFRACTION185chain 'T' and (resid 426 through 455 )
186X-RAY DIFFRACTION186chain 'T' and (resid 456 through 488 )
187X-RAY DIFFRACTION187chain 'T' and (resid 489 through 542 )
188X-RAY DIFFRACTION188chain 'T' and (resid 543 through 605 )
189X-RAY DIFFRACTION189chain 'U' and (resid 1 through 95 )
190X-RAY DIFFRACTION190chain 'U' and (resid 96 through 304 )
191X-RAY DIFFRACTION191chain 'U' and (resid 305 through 414 )
192X-RAY DIFFRACTION192chain 'U' and (resid 415 through 467 )
193X-RAY DIFFRACTION193chain 'V' and (resid 1 through 42 )
194X-RAY DIFFRACTION194chain 'V' and (resid 43 through 75 )
195X-RAY DIFFRACTION195chain 'V' and (resid 76 through 127 )
196X-RAY DIFFRACTION196chain 'V' and (resid 128 through 225 )
197X-RAY DIFFRACTION197chain 'V' and (resid 226 through 357 )
198X-RAY DIFFRACTION198chain 'V' and (resid 358 through 427 )
199X-RAY DIFFRACTION199chain 'Q' and (resid 2 through 104 )
200X-RAY DIFFRACTION200chain 'Q' and (resid 105 through 296 )
201X-RAY DIFFRACTION201chain 'Q' and (resid 297 through 354 )

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