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- PDB-4cq6: The crystal structure of the allene oxide cyclase 2 from Arabidop... -

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Basic information

Entry
Database: PDB / ID: 4cq6
TitleThe crystal structure of the allene oxide cyclase 2 from Arabidopsis thaliana with bound inhibitor - vernolic acid
ComponentsALLENE OXIDE CYCLASE 2, CHLOROPLASTIC
KeywordsISOMERASE / JASMONATES / CYCLIZATION / OXYLIPINS
Function / homology
Function and homology information


allene-oxide cyclase / allene-oxide cyclase activity / stromule / jasmonic acid biosynthetic process / chloroplast envelope / chloroplast stroma / chloroplast thylakoid membrane / response to cold / chloroplast / cytosol
Similarity search - Function
AOC barrel-like / Allene oxide cyclase-like / Allene oxide cyclase / Allene oxide cyclase superfamily / Allene oxide cyclase / Allene oxide cyclase/Dirigent protein / Beta Barrel / Mainly Beta
Similarity search - Domain/homology
PHOSPHATE ION / Chem-T25 / Allene oxide cyclase 2, chloroplastic
Similarity search - Component
Biological speciesARABIDOPSIS THALIANA (thale cress)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å
AuthorsTerlecka, B.A. / Pollmann, S. / Hofmann, E.
CitationJournal: To be Published
Title: The Ligand-Bound Structures of the Aoc2 from A. Thaliana and the Implications for the Catalytic Mechanism
Authors: Terlecka, B.A. / Pollmann, S. / Hofmann, E.
History
DepositionFeb 11, 2014Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 4, 2015Provider: repository / Type: Initial release
Revision 2.0Oct 23, 2019Group: Atomic model / Data collection / Other / Category: atom_site / pdbx_database_status
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _pdbx_database_status.status_code_sf
Revision 2.1Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_sheet / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_sheet.number_strands / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Remark 700 SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 9-STRANDED BARREL THIS IS REPRESENTED BY A 10-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 9-STRANDED BARREL THIS IS REPRESENTED BY A 10-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "CA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 9-STRANDED BARREL THIS IS REPRESENTED BY A 10-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ALLENE OXIDE CYCLASE 2, CHLOROPLASTIC
B: ALLENE OXIDE CYCLASE 2, CHLOROPLASTIC
C: ALLENE OXIDE CYCLASE 2, CHLOROPLASTIC
hetero molecules


Theoretical massNumber of molelcules
Total (without water)63,3857
Polymers62,5793
Non-polymers8064
Water10,647591
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7210 Å2
ΔGint-40.2 kcal/mol
Surface area20690 Å2
MethodPISA
Unit cell
Length a, b, c (Å)64.600, 99.900, 106.300
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
12
22
32
13
23
33
14
24
34
15
25
35
16
26
36
17
27
37
18
28
38
19
29
39
110
210
310
111
211
311
112
212
312
113
213
313
114
214
314
115
215
315
116
216
316
117
217
317
118
218
318
119
219
319
120
220
320
121
221
321
122
222
322
123
223
323
124
224
324
125
225
325
126
226
326
127
227
327
128
228
328
129
229
329
130
230
330
131
231
331
132
232
332

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111CHAIN A AND (RESSEQ 76:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
211CHAIN B AND (RESSEQ 76:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
311CHAIN C AND (RESSEQ 76:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
112CHAIN A AND (RESSEQ 76:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
212CHAIN B AND (RESSEQ 76:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
312CHAIN C AND (RESSEQ 76:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
113CHAIN A AND (RESSEQ 166:174 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
213CHAIN B AND (RESSEQ 166:174 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
313CHAIN C AND (RESSEQ 166:174 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
114CHAIN A AND (RESSEQ 166:174 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
214CHAIN B AND (RESSEQ 166:174 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
314CHAIN C AND (RESSEQ 166:174 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
115CHAIN A AND (RESSEQ 176:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
215CHAIN B AND (RESSEQ 176:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
315CHAIN C AND (RESSEQ 176:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
116CHAIN A AND (RESSEQ 176:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
216CHAIN B AND (RESSEQ 176:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
316CHAIN C AND (RESSEQ 176:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
117CHAIN A AND (RESSEQ 16:23 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
217CHAIN B AND (RESSEQ 16:23 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
317CHAIN C AND (RESSEQ 16:23 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
118CHAIN A AND (RESSEQ 16:23 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
218CHAIN B AND (RESSEQ 16:23 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
318CHAIN C AND (RESSEQ 16:23 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
119CHAIN A AND (RESSEQ 25:26 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
219CHAIN B AND (RESSEQ 25:26 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
319CHAIN C AND (RESSEQ 25:26 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1110CHAIN A AND (RESSEQ 25:26 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2110CHAIN B AND (RESSEQ 25:26 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3110CHAIN C AND (RESSEQ 25:26 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1111CHAIN A AND (RESSEQ 28:34 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2111CHAIN B AND (RESSEQ 28:34 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3111CHAIN C AND (RESSEQ 28:34 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1112CHAIN A AND (RESSEQ 28:34 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2112CHAIN B AND (RESSEQ 28:34 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3112CHAIN C AND (RESSEQ 28:34 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1113CHAIN A AND (RESSEQ 43:61 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2113CHAIN B AND (RESSEQ 43:61 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3113CHAIN C AND (RESSEQ 43:61 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1114CHAIN A AND (RESSEQ 43:61 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2114CHAIN B AND (RESSEQ 43:61 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3114CHAIN C AND (RESSEQ 43:61 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1115CHAIN A AND (RESSEQ 63:74 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2115CHAIN B AND (RESSEQ 63:74 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3115CHAIN C AND (RESSEQ 63:74 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1116CHAIN A AND (RESSEQ 63:74 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2116CHAIN B AND (RESSEQ 63:74 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3116CHAIN C AND (RESSEQ 63:74 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1117CHAIN A AND (RESSEQ 76:79 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2117CHAIN B AND (RESSEQ 76:79 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3117CHAIN C AND (RESSEQ 76:79 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1118CHAIN A AND (RESSEQ 76:79 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2118CHAIN B AND (RESSEQ 76:79 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3118CHAIN C AND (RESSEQ 76:79 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1119CHAIN A AND (RESSEQ 81:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2119CHAIN B AND (RESSEQ 81:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3119CHAIN C AND (RESSEQ 81:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1120CHAIN A AND (RESSEQ 81:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2120CHAIN B AND (RESSEQ 81:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3120CHAIN C AND (RESSEQ 81:101 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1121CHAIN A AND (RESSEQ 103:129 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2121CHAIN B AND (RESSEQ 103:129 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3121CHAIN C AND (RESSEQ 103:129 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1122CHAIN A AND (RESSEQ 103:129 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2122CHAIN B AND (RESSEQ 103:129 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3122CHAIN C AND (RESSEQ 103:129 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1123CHAIN A AND (RESSEQ 133:154 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2123CHAIN B AND (RESSEQ 133:154 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3123CHAIN C AND (RESSEQ 133:154 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1124CHAIN A AND (RESSEQ 133:154 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2124CHAIN B AND (RESSEQ 133:154 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3124CHAIN C AND (RESSEQ 133:154 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1125CHAIN A AND (RESSEQ 166:172 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2125CHAIN B AND (RESSEQ 166:172 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3125CHAIN C AND (RESSEQ 166:172 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1126CHAIN A AND (RESSEQ 166:172 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2126CHAIN B AND (RESSEQ 166:172 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3126CHAIN C AND (RESSEQ 166:172 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1127CHAIN A AND (RESSEQ 176:177 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2127CHAIN B AND (RESSEQ 176:177 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3127CHAIN C AND (RESSEQ 176:177 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1128CHAIN A AND (RESSEQ 176:177 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2128CHAIN B AND (RESSEQ 176:177 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3128CHAIN C AND (RESSEQ 176:177 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1129CHAIN A AND (RESSEQ 179:183 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2129CHAIN B AND (RESSEQ 179:183 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3129CHAIN C AND (RESSEQ 179:183 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1130CHAIN A AND (RESSEQ 179:183 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2130CHAIN B AND (RESSEQ 179:183 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3130CHAIN C AND (RESSEQ 179:183 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
1131CHAIN A AND (RESSEQ 185:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
2131CHAIN B AND (RESSEQ 185:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
3131CHAIN C AND (RESSEQ 185:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND BACKBONE
1132CHAIN A AND (RESSEQ 185:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
2132CHAIN B AND (RESSEQ 185:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN
3132CHAIN C AND (RESSEQ 185:188 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D) AND SIDECHAIN

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32

NCS oper:
IDCodeMatrixVector
1given(-0.4833, -0.8685, 0.1098), (0.8557, -0.4952, -0.1505), (0.185, 0.0212, 0.9825)-29.8894, -40.156, 1.215
2given(-0.4921, 0.8524, 0.177), (-0.862, -0.5054, 0.0373), (0.1213, -0.1342, 0.9835)19.7504, -46.3499, -3.48

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Components

#1: Protein ALLENE OXIDE CYCLASE 2, CHLOROPLASTIC /


Mass: 20859.670 Da / Num. of mol.: 3 / Fragment: RESIDUE 78-253
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) ARABIDOPSIS THALIANA (thale cress) / Plasmid: PQE30 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): ER2566 / References: UniProt: Q9LS02, allene-oxide cyclase
#2: Chemical ChemComp-MRD / (4R)-2-METHYLPENTANE-2,4-DIOL / 2-Methyl-2,4-pentanediol


Mass: 118.174 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#3: Chemical ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO4
#4: Chemical ChemComp-T25 / (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid / 12R,13S-epoxy-9(Z)-octadecenoic acid / Vernolic acid


Mass: 296.445 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C18H32O3
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 591 / Source method: isolated from a natural source / Formula: H2O

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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: 2.7 Å3/Da / Density % sol: 55 % / Description: NONE
Crystal growpH: 4.2 / Details: 0.2 M LI2SO4, 0.1 M PI-CITRATE PH 4.2, 20% PEG1000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.872
DetectorType: MARRESEARCH / Detector: CCD / Date: Nov 30, 2010 / Details: MIRRORS
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.872 Å / Relative weight: 1
ReflectionResolution: 1.8→20 Å / Num. obs: 64212 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 7.4 % / Biso Wilson estimate: 14.18 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 17.2
Reflection shellResolution: 1.8→1.85 Å / Redundancy: 7.4 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 3.8 / % possible all: 99.3

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2DIO

2dio


Resolution: 1.8→19.958 Å / SU ML: 0.13 / σ(F): 2 / Phase error: 14 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1586 3212 5 %
Rwork0.1305 --
obs0.132 64209 99.76 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 19.3 Å2
Refinement stepCycle: LAST / Resolution: 1.8→19.958 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4092 0 55 591 4738
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0144344
X-RAY DIFFRACTIONf_angle_d1.4395903
X-RAY DIFFRACTIONf_dihedral_angle_d14.8111626
X-RAY DIFFRACTIONf_chiral_restr0.069645
X-RAY DIFFRACTIONf_plane_restr0.009759
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A104X-RAY DIFFRACTIONPOSITIONAL
12B104X-RAY DIFFRACTIONPOSITIONAL0.083
13C103X-RAY DIFFRACTIONPOSITIONAL0.14
21A114X-RAY DIFFRACTIONPOSITIONAL
22B114X-RAY DIFFRACTIONPOSITIONAL0.219
23C110X-RAY DIFFRACTIONPOSITIONAL0.24
31A36X-RAY DIFFRACTIONPOSITIONAL
32B36X-RAY DIFFRACTIONPOSITIONAL0.165
33C36X-RAY DIFFRACTIONPOSITIONAL0.141
41A31X-RAY DIFFRACTIONPOSITIONAL
42B31X-RAY DIFFRACTIONPOSITIONAL0.692
43C31X-RAY DIFFRACTIONPOSITIONAL0.654
51A52X-RAY DIFFRACTIONPOSITIONAL
52B52X-RAY DIFFRACTIONPOSITIONAL0.098
53C51X-RAY DIFFRACTIONPOSITIONAL0.098
61A44X-RAY DIFFRACTIONPOSITIONAL
62B44X-RAY DIFFRACTIONPOSITIONAL0.663
63C40X-RAY DIFFRACTIONPOSITIONAL0.723
71A32X-RAY DIFFRACTIONPOSITIONAL
72B32X-RAY DIFFRACTIONPOSITIONAL0.136
73C32X-RAY DIFFRACTIONPOSITIONAL0.055
81A35X-RAY DIFFRACTIONPOSITIONAL
82B35X-RAY DIFFRACTIONPOSITIONAL0.339
83C35X-RAY DIFFRACTIONPOSITIONAL0.116
91A8X-RAY DIFFRACTIONPOSITIONAL
92B8X-RAY DIFFRACTIONPOSITIONAL0.044
93C8X-RAY DIFFRACTIONPOSITIONAL0.049
101A9X-RAY DIFFRACTIONPOSITIONAL
102B9X-RAY DIFFRACTIONPOSITIONAL0.054
103C9X-RAY DIFFRACTIONPOSITIONAL0.076
111A28X-RAY DIFFRACTIONPOSITIONAL
112B28X-RAY DIFFRACTIONPOSITIONAL0.102
113C28X-RAY DIFFRACTIONPOSITIONAL0.103
121A31X-RAY DIFFRACTIONPOSITIONAL
122B31X-RAY DIFFRACTIONPOSITIONAL0.195
123C31X-RAY DIFFRACTIONPOSITIONAL0.193
131A76X-RAY DIFFRACTIONPOSITIONAL
132B76X-RAY DIFFRACTIONPOSITIONAL0.094
133C76X-RAY DIFFRACTIONPOSITIONAL0.134
141A72X-RAY DIFFRACTIONPOSITIONAL
142B72X-RAY DIFFRACTIONPOSITIONAL0.166
143C72X-RAY DIFFRACTIONPOSITIONAL0.2
151A48X-RAY DIFFRACTIONPOSITIONAL
152B48X-RAY DIFFRACTIONPOSITIONAL0.061
153C48X-RAY DIFFRACTIONPOSITIONAL0.068
161A34X-RAY DIFFRACTIONPOSITIONAL
162B34X-RAY DIFFRACTIONPOSITIONAL0.095
163C34X-RAY DIFFRACTIONPOSITIONAL0.103
171A16X-RAY DIFFRACTIONPOSITIONAL
172B16X-RAY DIFFRACTIONPOSITIONAL0.043
173C16X-RAY DIFFRACTIONPOSITIONAL0.068
181A17X-RAY DIFFRACTIONPOSITIONAL
182B17X-RAY DIFFRACTIONPOSITIONAL0.139
183C17X-RAY DIFFRACTIONPOSITIONAL0.16
191A84X-RAY DIFFRACTIONPOSITIONAL
192B84X-RAY DIFFRACTIONPOSITIONAL0.083
193C83X-RAY DIFFRACTIONPOSITIONAL0.111
201A92X-RAY DIFFRACTIONPOSITIONAL
202B92X-RAY DIFFRACTIONPOSITIONAL0.219
203C88X-RAY DIFFRACTIONPOSITIONAL0.144
211A108X-RAY DIFFRACTIONPOSITIONAL
212B108X-RAY DIFFRACTIONPOSITIONAL0.12
213C108X-RAY DIFFRACTIONPOSITIONAL0.075
221A90X-RAY DIFFRACTIONPOSITIONAL
222B90X-RAY DIFFRACTIONPOSITIONAL0.187
223C90X-RAY DIFFRACTIONPOSITIONAL0.128
231A88X-RAY DIFFRACTIONPOSITIONAL
232B88X-RAY DIFFRACTIONPOSITIONAL0.201
233C88X-RAY DIFFRACTIONPOSITIONAL0.101
241A97X-RAY DIFFRACTIONPOSITIONAL
242B97X-RAY DIFFRACTIONPOSITIONAL0.314
243C97X-RAY DIFFRACTIONPOSITIONAL0.186
251A28X-RAY DIFFRACTIONPOSITIONAL
252B28X-RAY DIFFRACTIONPOSITIONAL0.135
253C28X-RAY DIFFRACTIONPOSITIONAL0.113
261A25X-RAY DIFFRACTIONPOSITIONAL
262B25X-RAY DIFFRACTIONPOSITIONAL0.311
263C25X-RAY DIFFRACTIONPOSITIONAL0.214
271A8X-RAY DIFFRACTIONPOSITIONAL
272B8X-RAY DIFFRACTIONPOSITIONAL0.02
273C8X-RAY DIFFRACTIONPOSITIONAL0.041
281A5X-RAY DIFFRACTIONPOSITIONAL
282B5X-RAY DIFFRACTIONPOSITIONAL0.048
283C5X-RAY DIFFRACTIONPOSITIONAL0.022
291A20X-RAY DIFFRACTIONPOSITIONAL
292B20X-RAY DIFFRACTIONPOSITIONAL0.06
293C20X-RAY DIFFRACTIONPOSITIONAL0.084
301A12X-RAY DIFFRACTIONPOSITIONAL
302B12X-RAY DIFFRACTIONPOSITIONAL0.12
303C12X-RAY DIFFRACTIONPOSITIONAL0.129
311A16X-RAY DIFFRACTIONPOSITIONAL
312B16X-RAY DIFFRACTIONPOSITIONAL0.058
313C15X-RAY DIFFRACTIONPOSITIONAL0.092
321A20X-RAY DIFFRACTIONPOSITIONAL
322B20X-RAY DIFFRACTIONPOSITIONAL0.098
323C16X-RAY DIFFRACTIONPOSITIONAL0.155
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8-1.826900.16542735X-RAY DIFFRACTION100
1.8269-1.855400.16312761X-RAY DIFFRACTION99
1.8554-1.88580.19544080.15542325X-RAY DIFFRACTION100
1.8858-1.918300.15312742X-RAY DIFFRACTION99
1.9183-1.953100.14342756X-RAY DIFFRACTION100
1.9531-1.99070.17123660.14122395X-RAY DIFFRACTION100
1.9907-2.031300.12372733X-RAY DIFFRACTION99
2.0313-2.07540.15223340.12442447X-RAY DIFFRACTION100
2.0754-2.123600.12452763X-RAY DIFFRACTION100
2.1236-2.17660.1672660.12472498X-RAY DIFFRACTION100
2.1766-2.23540.1563390.11712730X-RAY DIFFRACTION100
2.2354-2.30110.15412690.11212517X-RAY DIFFRACTION100
2.3011-2.375300.11972774X-RAY DIFFRACTION100
2.3753-2.460.15462650.12172503X-RAY DIFFRACTION100
2.46-2.558300.12622793X-RAY DIFFRACTION100
2.5583-2.67450.15162200.13112568X-RAY DIFFRACTION100
2.6745-2.81510.16191760.1292632X-RAY DIFFRACTION100
2.8151-2.9910.16631580.14022639X-RAY DIFFRACTION100
2.991-3.2210.15331540.13882684X-RAY DIFFRACTION100
3.221-3.54350.15911200.13542709X-RAY DIFFRACTION100
3.5435-4.05260.14891000.11162754X-RAY DIFFRACTION100
4.0526-5.09170.11531560.10412707X-RAY DIFFRACTION100
5.0917-19.95880.19151810.16662832X-RAY DIFFRACTION100

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