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- PDB-5ts0: Structure of Mycobacterium tuberculosis proteasome in complex wit... -

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Basic information

Entry
Database: PDB / ID: 5ts0
TitleStructure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2208
Components
  • Proteasome subunit alpha
  • Proteasome subunit beta
KeywordsHYDRONLASE/HYDROLASE inhibitor / N / C-capped dipeptides / Mycobacterium tuberculosis / proteasome / inhibitors / HYDRONLASE-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 / proteasome core complex, alpha-subunit complex / threonine-type endopeptidase activity / proteasomal protein catabolic process / peptidoglycan-based cell wall / proteolysis involved in protein catabolic process / modification-dependent protein catabolic process ...symbiont-mediated perturbation of host defenses / zymogen binding / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / proteasome core complex, alpha-subunit complex / threonine-type endopeptidase activity / proteasomal protein catabolic process / peptidoglycan-based cell wall / proteolysis involved in protein catabolic process / modification-dependent protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / extracellular region / plasma membrane / cytosol / 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 alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome B-type subunit / Proteasome beta-type subunit profile. / Proteasome subunit / Proteasome, subunit alpha/beta ...Proteasome, alpha subunit, bacterial / Proteasome subunit beta, actinobacteria / Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome B-type subunit / Proteasome beta-type subunit profile. / Proteasome subunit / Proteasome, subunit alpha/beta / Nucleophile aminohydrolases, N-terminal / 4-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name) / Chem-7J1 / 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: 2.84679745871 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 1.2Sep 27, 2017Group: Author supporting evidence / Refinement description / Category: pdbx_audit_support / software
Item: _pdbx_audit_support.funding_organization / _software.name
Revision 1.3Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Mar 6, 2024Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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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)725,21242
Polymers717,44728
Non-polymers7,76514
Water6,269348
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area84780 Å2
ΔGint-85 kcal/mol
Surface area220690 Å2
MethodPISA
Unit cell
Length a, b, c (Å)120.553, 198.542, 165.725
Angle α, β, γ (deg.)90.000, 103.243, 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 N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 7
121(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N8
131(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
141(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
151(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
161(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
171(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
181(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
191(CHAIN N AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...N1 - 223
211(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 7
221(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H8
231(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
241(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
251(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
261(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
271(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
281(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
291(CHAIN H AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...H1 - 222
311(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 7
321(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I8
331(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
341(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
351(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
361(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
371(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
381(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
391(CHAIN I AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...I1 - 222
411(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 7
421(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J8
431(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
441(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
451(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
461(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
471(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
481(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
491(CHAIN J AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...J1 - 222
511(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 7
521(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K8
531(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
541(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
551(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
561(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
571(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
581(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
591(CHAIN K AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...K1 - 223
611(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 7
621(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L8
631(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
641(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
651(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
661(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
671(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
681(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
691(CHAIN L AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...L1 - 223
711(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 7
721(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M8
731(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
741(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
751(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
761(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
771(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
781(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
791(CHAIN M AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...M1 - 222
811(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 7
821(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V8
831(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
841(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
851(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
861(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
871(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
881(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
891(CHAIN V AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...V1 - 223
911(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 7
921(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W8
931(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
941(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
951(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
961(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
971(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
981(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
991(CHAIN W AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...W1 - 223
1011(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 7
1021(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X8
1031(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1041(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1051(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1061(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1071(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1081(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1091(CHAIN X AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...X1 - 222
1111(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 7
1121(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y8
1131(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1141(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1151(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1161(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1171(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1181(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1191(CHAIN Y AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Y1 - 223
1211(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 7
1221(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z8
1231(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1241(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1251(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1261(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1271(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1281(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1291(CHAIN Z AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...Z1 - 222
1311(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A1 - 7
1321(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A8
1331(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1341(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1351(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1361(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1371(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1381(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1391(CHAIN A AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...A9 - 235
1411(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B1 - 7
1421(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B8
1431(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 236
1441(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 236
1451(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 236
1461(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 236
1471(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 236
1481(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 236
1491(CHAIN B AND (RESSEQ 1:7 OR (RESID 8 AND (NAME...B9 - 236
112(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9
122(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A12 - 13
132(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A15 - 21
142(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A23 - 25
152(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A27
162(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A29 - 34
172(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A35
182(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
192(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
1102(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
1112(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
1122(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
1132(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
1142(CHAIN A AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...A9 - 235
212(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9
222(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B12 - 13
232(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B15 - 21
242(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B23 - 25
252(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B27
262(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B29 - 34
272(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B35
282(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 236
292(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 236
2102(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 236
2112(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 236
2122(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 236
2132(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 236
2142(CHAIN B AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...B9 - 236
312(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9
322(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C12 - 13
332(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C15 - 21
342(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C23 - 25
352(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C27
362(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C29 - 34
372(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C35
382(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 236
392(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 236
3102(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 236
3112(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 236
3122(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 236
3132(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 236
3142(CHAIN C AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...C9 - 236
412(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9
422(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D12 - 13
432(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D15 - 21
442(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D23 - 25
452(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D27
462(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D29 - 34
472(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D35
482(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
492(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
4102(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
4112(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
4122(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
4132(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
4142(CHAIN D AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...D9 - 235
512(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9
522(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E12 - 13
532(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E15 - 21
542(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E23 - 25
552(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E27
562(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E29 - 34
572(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E35
582(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
592(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
5102(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
5112(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
5122(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
5132(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
5142(CHAIN E AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...E9 - 235
612(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9
622(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F12 - 13
632(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F15 - 21
642(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F23 - 25
652(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F27
662(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F29 - 34
672(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F35
682(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 234
692(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 234
6102(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 234
6112(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 234
6122(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 234
6132(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 234
6142(CHAIN F AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...F9 - 234
712(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9
722(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G12 - 13
732(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G15 - 21
742(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G23 - 25
752(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G27
762(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G29 - 34
772(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G35
782(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 236
792(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 236
7102(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 236
7112(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 236
7122(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 236
7132(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 236
7142(CHAIN G AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...G9 - 236
812(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9
822(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O12 - 13
832(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O15 - 21
842(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O23 - 25
852(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O27
862(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O29 - 34
872(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O35
882(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
892(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
8102(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
8112(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
8122(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
8132(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
8142(CHAIN O AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...O9 - 235
912(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9
922(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P12 - 13
932(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P15 - 21
942(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P23 - 25
952(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P27
962(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P29 - 34
972(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P35
982(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
992(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
9102(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
9112(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
9122(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
9132(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
9142(CHAIN P AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...P9 - 235
1012(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9
1022(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q12 - 13
1032(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q15 - 21
1042(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q23 - 25
1052(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q27
1062(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q29 - 34
1072(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q35
1082(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
1092(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
10102(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
10112(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
10122(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
10132(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
10142(CHAIN Q AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...Q9 - 236
1112(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9
1122(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R12 - 13
1132(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R15 - 21
1142(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R23 - 25
1152(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R27
1162(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R29 - 34
1172(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R35
1182(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
1192(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
11102(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
11112(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
11122(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
11132(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
11142(CHAIN R AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...R9 - 235
1212(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9
1222(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S12 - 13
1232(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S15 - 21
1242(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S23 - 25
1252(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S27
1262(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S29 - 34
1272(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S35
1282(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
1292(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
12102(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
12112(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
12122(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
12132(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
12142(CHAIN S AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...S9 - 236
1312(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9
1322(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T12 - 13
1332(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T15 - 21
1342(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T23 - 25
1352(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T27
1362(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T29 - 34
1372(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T35
1382(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 236
1392(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 236
13102(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 236
13112(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 236
13122(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 236
13132(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 236
13142(CHAIN T AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...T9 - 236
1412(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9
1422(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U12 - 13
1432(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U15 - 21
1442(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U23 - 25
1452(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U27
1462(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U29 - 34
1472(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U35
1482(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
1492(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
14102(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
14112(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
14122(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
14132(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 235
14142(CHAIN U AND (RESSEQ 9 OR RESSEQ 12:13 OR RESSEQ...U9 - 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-7J1 / (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)


Type: Non-polymer / Class: Inhibitor / Mass: 554.636 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C32H34N4O5
References: (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 348 / 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: 2.69 Å3/Da / Density % sol: 54.29 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6.2 / Details: 60 mM sodium citrate (pH 6.2) and 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: Aug 24, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
ReflectionResolution: 2.85→50 Å / Num. obs: 171593 / % possible obs: 98.2 % / Redundancy: 3.5 % / Biso Wilson estimate: 52.0500839445 Å2 / CC1/2: 0.99 / Rmerge(I) obs: 0.081 / Net I/σ(I): 9.3
Reflection shellResolution: 2.85→2.95 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.547 / Mean I/σ(I) obs: 3.4 / CC1/2: 0.701 / % possible all: 95.4

-
Processing

Software
NameVersionClassification
PHENIX1.10.1_2155refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.84679745871→49.6146034077 Å / SU ML: 0.36721423524 / Cross valid method: FREE R-VALUE / σ(F): 1.33540022557 / Phase error: 24.1868010231
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.235101775159 8304 4.84034553912 %
Rwork0.176839579492 163254 -
obs0.179644519197 171558 96.8652250014 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 52.9637247037 Å2
Refinement stepCycle: LAST / Resolution: 2.84679745871→49.6146034077 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms46389 0 574 348 47311
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01026246726147677
X-RAY DIFFRACTIONf_angle_d1.2132392579564491
X-RAY DIFFRACTIONf_chiral_restr0.06739018018617289
X-RAY DIFFRACTIONf_plane_restr0.00835115068538475
X-RAY DIFFRACTIONf_dihedral_angle_d18.104301328428469
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8468-2.87910.3375543638652150.2647300784794400X-RAY DIFFRACTION78.3398404346
2.8791-2.9130.3403740440982410.258977824974868X-RAY DIFFRACTION86.8286879674
2.913-2.94850.3509587730012480.2484666588235045X-RAY DIFFRACTION89.6359017782
2.9485-2.98590.3203380635732790.2289168751115089X-RAY DIFFRACTION91.7606837607
2.9859-3.02510.2948530090012510.2241733857165321X-RAY DIFFRACTION94.6331521739
3.0251-3.06660.2981313373652810.2162285914495367X-RAY DIFFRACTION96.1689085646
3.0666-3.11040.2945728182082730.2283432376865446X-RAY DIFFRACTION97.1627590894
3.1104-3.15680.3229844610522660.2306451349555464X-RAY DIFFRACTION97.3827328348
3.1568-3.20610.3075452461272760.2248788526825481X-RAY DIFFRACTION97.6424694708
3.2061-3.25870.2843778896972730.208790553515539X-RAY DIFFRACTION97.9770734997
3.2587-3.31480.2748225245472870.2053416919025485X-RAY DIFFRACTION98.1132075472
3.3148-3.37510.2692560460313000.1997271673165441X-RAY DIFFRACTION98.187104498
3.3751-3.440.2519251483452840.1950959752785564X-RAY DIFFRACTION98.5009263938
3.44-3.51020.2437289286442970.1913949708745484X-RAY DIFFRACTION98.5005963537
3.5102-3.58650.2746678114952880.1876884841245535X-RAY DIFFRACTION98.594649509
3.5865-3.66990.2558060244692920.1977427436445525X-RAY DIFFRACTION98.6768447837
3.6699-3.76170.2613009963992590.1846814306895567X-RAY DIFFRACTION98.7457627119
3.7617-3.86330.2497475276953000.1796791462485525X-RAY DIFFRACTION98.879646919
3.8633-3.9770.2286040295762800.1705592454695528X-RAY DIFFRACTION98.7923116176
3.977-4.10530.2253825802592830.1677055642455561X-RAY DIFFRACTION98.966977138
4.1053-4.25190.2061155058022940.1669201479885543X-RAY DIFFRACTION98.9657511021
4.2519-4.42210.209087537572940.1567593008955538X-RAY DIFFRACTION99.0489130435
4.4221-4.62320.1733274092942970.1503396078225599X-RAY DIFFRACTION99.1924629879
4.6232-4.86670.1944915380562470.1448058388165577X-RAY DIFFRACTION99.0981793432
4.8667-5.17130.2195055627752680.1498887316355642X-RAY DIFFRACTION99.2943548387
5.1713-5.57010.1987557346032750.1542722585895581X-RAY DIFFRACTION99.3384223919
5.5701-6.12980.2401083237292810.1701223417645609X-RAY DIFFRACTION99.3422162253
6.1298-7.01460.221196789153100.1612451351515592X-RAY DIFFRACTION99.5278246206
7.0146-8.82960.1628999675522920.1245268403845644X-RAY DIFFRACTION99.4638069705
8.8296-49.62210.1855493248442730.1576339190565694X-RAY DIFFRACTION99.0537848606

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