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- PDB-5try: Structure of Mycobacterium tuberculosis proteasome in complex wit... -

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Basic information

Entry
Database: PDB / ID: 5try
TitleStructure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2206
Components
  • Proteasome subunit alpha
  • Proteasome subunit beta
KeywordsHYDROLASE/HYDROLASE inhibitor / N / C-capped dipeptides / Mycobacterium tuberculosis / proteasome / inhibitors / HYDROLASE-HYDROLASE inhibitor complex
Function / homology
Function and homology information


symbiont-mediated perturbation of host defenses / zymogen binding / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / threonine-type endopeptidase activity / proteasome core complex, alpha-subunit complex / proteasomal protein catabolic process / proteolysis involved in protein catabolic process / peptidoglycan-based cell wall / modification-dependent protein catabolic process ...symbiont-mediated perturbation of host defenses / zymogen binding / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / threonine-type endopeptidase activity / proteasome core complex, alpha-subunit complex / proteasomal protein catabolic process / proteolysis involved in protein catabolic process / peptidoglycan-based cell wall / modification-dependent protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / extracellular region / plasma membrane / cytoplasm
Similarity search - Function
Proteasome, alpha subunit, bacterial / Proteasome subunit beta, actinobacteria / Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome B-type subunit / Proteasome beta-type subunit profile. / : / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome subunit ...Proteasome, alpha subunit, bacterial / Proteasome subunit beta, actinobacteria / Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome B-type subunit / Proteasome beta-type subunit profile. / : / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome subunit / Proteasome, subunit alpha/beta / Nucleophile aminohydrolases, N-terminal / 4-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
(2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide / Chem-7J0 / Proteasome subunit alpha / Proteasome subunit beta / Proteasome subunit beta / Proteasome subunit alpha
Similarity search - Component
Biological speciesMycobacterium tuberculosis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.00000818194 Å
AuthorsHsu, H.-C. / Fan, H. / Singh, P.K. / Wang, R. / Sukenick, G. / Nathan, C. / Lin, G. / Li, H.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01 AI070285 United States
CitationJournal: Biochemistry / Year: 2017
Title: Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Authors: Hsu, H.C. / Singh, P.K. / Fan, H. / Wang, R. / Sukenick, G. / Nathan, C. / Lin, G. / Li, H.
History
DepositionOct 27, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 11, 2017Provider: repository / Type: Initial release
Revision 1.1Jan 18, 2017Group: Database references
Revision 1.2Aug 23, 2017Group: Data collection / Refinement description / Category: diffrn_detector / software / Item: _diffrn_detector.detector / _software.name
Revision 1.3Sep 27, 2017Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5Oct 4, 2023Group: 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
A: Proteasome subunit alpha
B: Proteasome subunit alpha
C: Proteasome subunit alpha
D: Proteasome subunit alpha
E: Proteasome subunit alpha
F: Proteasome subunit alpha
G: Proteasome subunit alpha
H: Proteasome subunit beta
I: Proteasome subunit beta
J: Proteasome subunit beta
K: Proteasome subunit beta
L: Proteasome subunit beta
M: Proteasome subunit beta
N: Proteasome subunit beta
O: Proteasome subunit alpha
P: Proteasome subunit alpha
Q: Proteasome subunit alpha
R: Proteasome subunit alpha
S: Proteasome subunit alpha
T: Proteasome subunit alpha
U: Proteasome subunit alpha
V: Proteasome subunit beta
W: Proteasome subunit beta
X: Proteasome subunit beta
Y: Proteasome subunit beta
Z: Proteasome subunit beta
a: Proteasome subunit beta
b: Proteasome subunit beta
hetero molecules


Theoretical massNumber of molelcules
Total (without water)725,46542
Polymers717,44728
Non-polymers8,01814
Water3,693205
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area85050 Å2
ΔGint-70 kcal/mol
Surface area220070 Å2
MethodPISA
Unit cell
Length a, b, c (Å)120.650, 197.481, 164.810
Angle α, β, γ (deg.)90.000, 103.050, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81
91
101
111
121
131
141
12
22
32
42
52
62
72
82
92
102
112
122
132
142

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9
121(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A12 - 13
131(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A15 - 20
141(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A22 - 25
151(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A27 - 34
161(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A35
171(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
181(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
191(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
1101(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
1111(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
1121(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
1131(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
211(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9
221(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B12 - 13
231(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B15 - 20
241(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B22 - 25
251(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B27 - 34
261(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B35
271(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 235
281(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 235
291(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 235
2101(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 235
2111(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 235
2121(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 235
2131(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 235
311(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9
321(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C12 - 13
331(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C15 - 20
341(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C22 - 25
351(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C27 - 34
361(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C35
371(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 235
381(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 235
391(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 235
3101(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 235
3111(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 235
3121(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 235
3131(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 235
411(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9
421(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D12 - 13
431(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D15 - 20
441(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D22 - 25
451(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D27 - 34
461(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D35
471(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
481(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
491(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
4101(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
4111(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
4121(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
4131(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
511(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9
521(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E12 - 13
531(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E15 - 20
541(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E22 - 25
551(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E27 - 34
561(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E35
571(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
581(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
591(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
5101(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
5111(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
5121(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
5131(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
611(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9
621(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F12 - 13
631(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F15 - 20
641(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F22 - 25
651(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F27 - 34
661(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F35
671(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 236
681(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 236
691(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 236
6101(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 236
6111(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 236
6121(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 236
6131(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 236
711(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9
721(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G12 - 13
731(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G15 - 20
741(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G22 - 25
751(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G27 - 34
761(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G35
771(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 235
781(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 235
791(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 235
7101(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 235
7111(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 235
7121(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 235
7131(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 235
811(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9
821(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O12 - 13
831(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O15 - 20
841(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O22 - 25
851(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O27 - 34
861(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O35
871(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
881(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
891(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
8101(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
8111(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
8121(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
8131(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
911(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9
921(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P12 - 13
931(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P15 - 20
941(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P22 - 25
951(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P27 - 34
961(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P35
971(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
981(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
991(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
9101(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
9111(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
9121(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
9131(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
1011(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9
1021(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q12 - 13
1031(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q15 - 20
1041(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q22 - 25
1051(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q27 - 34
1061(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q35
1071(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
1081(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
1091(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
10101(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
10111(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
10121(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
10131(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
1111(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9
1121(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R12 - 13
1131(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R15 - 20
1141(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R22 - 25
1151(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R27 - 34
1161(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R35
1171(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
1181(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
1191(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
11101(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
11111(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
11121(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
11131(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
1211(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9
1221(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S12 - 13
1231(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S15 - 20
1241(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S22 - 25
1251(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S27 - 34
1261(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S35
1271(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
1281(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
1291(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
12101(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
12111(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
12121(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
12131(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
1311(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9
1321(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T12 - 13
1331(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T15 - 20
1341(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T22 - 25
1351(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T27 - 34
1361(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T35
1371(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 235
1381(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 235
1391(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 235
13101(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 235
13111(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 235
13121(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 235
13131(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 235
1411(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9
1421(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U12 - 13
1431(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U15 - 20
1441(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U22 - 25
1451(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U27 - 34
1461(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U35
1471(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
1481(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
1491(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
14101(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
14111(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
14121(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
14131(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
112(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 7
122(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N8
132(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
142(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
152(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
162(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
172(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
182(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
192(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
212(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 7
222(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H8
232(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
242(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
252(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
262(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
272(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
282(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
292(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
312(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 7
322(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I8
332(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
342(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
352(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
362(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
372(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
382(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
392(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
412(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 7
422(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J8
432(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
442(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
452(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
462(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
472(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
482(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
492(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
512(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 7
522(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K8
532(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
542(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
552(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
562(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
572(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
582(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
592(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
612(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 7
622(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L8
632(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
642(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
652(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
662(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
672(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
682(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
692(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
712(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 7
722(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M8
732(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
742(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
752(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
762(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
772(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
782(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
792(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
812(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 7
822(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V8
832(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
842(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
852(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
862(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
872(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
882(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
892(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
912(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 7
922(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W8
932(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
942(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
952(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
962(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
972(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
982(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
992(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
1012(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 7
1022(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X8
1032(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1042(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1052(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1062(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1072(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1082(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1092(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1112(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 7
1122(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y8
1132(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1142(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1152(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1162(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1172(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1182(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1192(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1212(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 7
1222(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z8
1232(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1242(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1252(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1262(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1272(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1282(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1292(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1312(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A1 - 7
1322(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A8
1332(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1342(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1352(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1362(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1372(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1382(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1392(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1412(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B1 - 7
1422(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B8
1432(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 235
1442(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 235
1452(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 235
1462(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 235
1472(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 235
1482(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 235
1492(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 235

NCS ensembles :
ID
1
2

-
Components

#1: Protein
Proteasome subunit alpha / 20S proteasome alpha subunit / Proteasome core protein PrcA


Mass: 25971.975 Da / Num. of mol.: 14 / Fragment: UNP residues 10-248
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Gene: prcA, MRA_2124 / Production host: Escherichia coli (E. coli)
References: UniProt: A5U4D5, UniProt: P9WHU1*PLUS, proteasome endopeptidase complex
#2: Protein
Proteasome subunit beta / 20S proteasome beta subunit / Proteasome core protein PrcB


Mass: 25274.264 Da / Num. of mol.: 14 / Fragment: UNP residues 58-291
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Gene: prcB, MRA_2125 / Production host: Escherichia coli (E. coli)
References: UniProt: A5U4D6, UniProt: P9WHT9*PLUS, proteasome endopeptidase complex
#3: Chemical
ChemComp-7J0 / (2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide


Type: Non-polymer / Class: Inhibitor / Mass: 572.694 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C33H40N4O5
References: (2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 205 / Source method: isolated from a natural source / Formula: H2O

-
Experimental details

-
Experiment

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

-
Sample preparation

CrystalDensity Matthews: 2.67 Å3/Da / Density % sol: 53.86 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6.2 / Details: 60 mM sodium citrate (pH 6.2), 14% PEG-3350

-
Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X25 / Wavelength: 1.1 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 15, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
ReflectionResolution: 3→51.0940207659 Å / Num. obs: 149567 / % possible obs: 99.3 % / Redundancy: 3.1 % / Biso Wilson estimate: 42.6433553783 Å2 / CC1/2: 0.973 / Rmerge(I) obs: 0.1062 / Net I/σ(I): 6
Reflection shellResolution: 3→3.1 Å / Redundancy: 3 % / Rmerge(I) obs: 0.4539 / Mean I/σ(I) obs: 1.9 / CC1/2: 0.695 / % possible all: 94.6

-
Processing

Software
NameVersionClassification
PHENIX1.10.1_2155refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3HFA

3hfa


Resolution: 3.00000818194→51.0940207659 Å / SU ML: 0.392789617783 / Cross valid method: FREE R-VALUE / σ(F): 1.33648032855 / Phase error: 24.6665221358
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.233605050423 7373 4.93088204806 %
Rwork0.181585720234 142154 -
obs0.184197980489 149527 99.6720415414 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 39.6209980062 Å2
Refinement stepCycle: LAST / Resolution: 3.00000818194→51.0940207659 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms46343 0 588 205 47136
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0030995915419847646
X-RAY DIFFRACTIONf_angle_d0.63417473449864445
X-RAY DIFFRACTIONf_chiral_restr0.0471691936477283
X-RAY DIFFRACTIONf_plane_restr0.004034630833838465
X-RAY DIFFRACTIONf_dihedral_angle_d15.494571451828456
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3-3.03410.3536353545912580.3019749027834713X-RAY DIFFRACTION99.5593831364
3.0341-3.06980.3666998880852710.2734923742794651X-RAY DIFFRACTION99.615462457
3.0698-3.10720.3246073047332490.2642123674494720X-RAY DIFFRACTION99.6390615601
3.1072-3.14650.2948858292752780.2489293527564695X-RAY DIFFRACTION99.5396317054
3.1465-3.18790.3206099356622320.2397994674514737X-RAY DIFFRACTION99.5991180597
3.1879-3.23160.3433693830632140.2388211776464732X-RAY DIFFRACTION99.3172690763
3.2316-3.27780.29023670682550.2337206524054697X-RAY DIFFRACTION99.4577224342
3.2778-3.32670.3042951427032330.2310949183944724X-RAY DIFFRACTION99.5581442057
3.3267-3.37870.2872977029172530.2146288176454726X-RAY DIFFRACTION99.6996395675
3.3787-3.4340.278803047682680.2220196689254753X-RAY DIFFRACTION99.7813990461
3.434-3.49320.2781368416832460.2025277999634709X-RAY DIFFRACTION99.6180136711
3.4932-3.55670.27000484992370.2045995886564747X-RAY DIFFRACTION99.5207667732
3.5567-3.62510.2737525134582680.2061278074454696X-RAY DIFFRACTION99.7187625552
3.6251-3.69910.2605701185222280.2065477555354715X-RAY DIFFRACTION99.6371699254
3.6991-3.77950.2424809862132440.1873407347244767X-RAY DIFFRACTION99.6817187189
3.7795-3.86740.2349666918742300.1837950324784692X-RAY DIFFRACTION99.7770119603
3.8674-3.96410.2624975132312540.1816884345984730X-RAY DIFFRACTION99.6600679864
3.9641-4.07120.2096033230782290.1765025118244745X-RAY DIFFRACTION99.5198079232
4.0712-4.1910.2136230431652290.1667559946154778X-RAY DIFFRACTION99.780789159
4.191-4.32620.1987932456182550.1624418180134732X-RAY DIFFRACTION99.74
4.3262-4.48070.1931037525772400.1544284470474750X-RAY DIFFRACTION99.6405750799
4.4807-4.660.1989527062892370.1477330101824750X-RAY DIFFRACTION99.8398398398
4.66-4.87190.1792455109232650.138725583794748X-RAY DIFFRACTION99.7611940299
4.8719-5.12860.1823879424682350.1390185083734724X-RAY DIFFRACTION99.9395405079
5.1286-5.44950.1776216804132520.1510611946154753X-RAY DIFFRACTION99.6218152866
5.4495-5.86970.2199725992622330.1601206120974784X-RAY DIFFRACTION99.8407960199
5.8697-6.45940.2080528249552410.1629311409894773X-RAY DIFFRACTION100
6.4594-7.39170.1970196634152300.1461228173174795X-RAY DIFFRACTION99.8013902681
7.3917-9.30360.1345324367882510.1128440598954797X-RAY DIFFRACTION99.7825657245
9.3036-51.10140.1958196949512580.1628614522284821X-RAY DIFFRACTION99.5687120173

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