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- PDB-7ywv: Eugenol oxidase from rhodococcus jostii: mutant S81H, D151E, A423... -

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Basic information

Entry
Database: PDB / ID: 7ywv
TitleEugenol oxidase from rhodococcus jostii: mutant S81H, D151E, A423M, H434Y, S394V, Q425S, I445D, S518P
ComponentsProbable vanillyl-alcohol oxidase
KeywordsOXIDOREDUCTASE / biocatalysis / thermostability / oxidase / flavoenzyme
Function / homology
Function and homology information


vanillyl-alcohol oxidase / vanillyl-alcohol oxidase activity / FAD binding
Similarity search - Function
Cytokinin dehydrogenase, C-terminal domain superfamily / FAD-linked oxidase, C-terminal / FAD linked oxidases, C-terminal domain / Vanillyl-alcohol oxidase, C-terminal subdomain 2 / FAD-linked oxidase-like, C-terminal / FAD linked oxidase, N-terminal / FAD binding domain / FAD-binding, type PCMH, subdomain 1 / FAD-binding domain, PCMH-type / PCMH-type FAD-binding domain profile. ...Cytokinin dehydrogenase, C-terminal domain superfamily / FAD-linked oxidase, C-terminal / FAD linked oxidases, C-terminal domain / Vanillyl-alcohol oxidase, C-terminal subdomain 2 / FAD-linked oxidase-like, C-terminal / FAD linked oxidase, N-terminal / FAD binding domain / FAD-binding, type PCMH, subdomain 1 / FAD-binding domain, PCMH-type / PCMH-type FAD-binding domain profile. / FAD-binding, type PCMH, subdomain 2 / FAD-binding, type PCMH-like superfamily
Similarity search - Domain/homology
2-methoxy-4-(prop-2-en-1-yl)phenol / FLAVIN-ADENINE DINUCLEOTIDE / Probable vanillyl-alcohol oxidase
Similarity search - Component
Biological speciesRhodococcus jostii RHA1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsAlvigini, L. / Mattevi, A.
Funding supportEuropean Union, 1items
OrganizationGrant numberCountry
European Union (EU)H2020-837890European Union
CitationJournal: Nat Commun / Year: 2022
Title: Structure- and computational-aided engineering of an oxidase to produce isoeugenol from a lignin-derived compound.
Authors: Guo, Y. / Alvigini, L. / Trajkovic, M. / Alonso-Cotchico, L. / Monza, E. / Savino, S. / Maric, I. / Mattevi, A. / Fraaije, M.W.
History
DepositionFeb 14, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 16, 2022Provider: repository / Type: Initial release
Revision 1.1Dec 7, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Probable vanillyl-alcohol oxidase
B: Probable vanillyl-alcohol oxidase
C: Probable vanillyl-alcohol oxidase
D: Probable vanillyl-alcohol oxidase
E: Probable vanillyl-alcohol oxidase
F: Probable vanillyl-alcohol oxidase
G: Probable vanillyl-alcohol oxidase
H: Probable vanillyl-alcohol oxidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)478,27926
Polymers470,9738
Non-polymers7,30618
Water5,639313
1
A: Probable vanillyl-alcohol oxidase
C: Probable vanillyl-alcohol oxidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,7238
Polymers117,7432
Non-polymers1,9806
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Probable vanillyl-alcohol oxidase
E: Probable vanillyl-alcohol oxidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,7639
Polymers117,7432
Non-polymers2,0207
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
D: Probable vanillyl-alcohol oxidase
G: Probable vanillyl-alcohol oxidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,4795
Polymers117,7432
Non-polymers1,7353
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
H: Probable vanillyl-alcohol oxidase
hetero molecules

F: Probable vanillyl-alcohol oxidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,3144
Polymers117,7432
Non-polymers1,5712
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_545x,y-1,z1
5
F: Probable vanillyl-alcohol oxidase
hetero molecules

H: Probable vanillyl-alcohol oxidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,3144
Polymers117,7432
Non-polymers1,5712
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_565x,y+1,z1
Unit cell
Length a, b, c (Å)114.191, 142.402, 288.521
Angle α, β, γ (deg.)90.000, 100.410, 90.000
Int Tables number5
Space group name H-MI121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
12A
22C
13A
23D
14A
24E
15A
25F
16A
26G
17A
27H
18B
28C
19B
29D
110B
210E
111B
211F
112B
212G
113B
213H
114C
214D
115C
215E
116C
216F
117C
217G
118C
218H
119D
219E
120D
220F
121D
221G
122D
222H
123E
223F
124E
224G
125E
225H
126F
226G
127F
227H
128G
228H

NCS domain segments:

Component-ID: 1 / Refine code: 1

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11THRTHRLEULEUAA2 - 5262 - 526
21THRTHRLEULEUBB2 - 5262 - 526
12ARGARGASNASNAA3 - 5253 - 525
22ARGARGASNASNCC3 - 5253 - 525
13ARGARGASNASNAA3 - 5253 - 525
23ARGARGASNASNDD3 - 5253 - 525
14ARGARGASNASNAA3 - 5253 - 525
24ARGARGASNASNEE3 - 5253 - 525
15ARGARGASNASNAA3 - 5253 - 525
25ARGARGASNASNFF3 - 5253 - 525
16THRTHRLEULEUAA2 - 5262 - 526
26THRTHRLEULEUGG2 - 5262 - 526
17THRTHRLEULEUAA2 - 5262 - 526
27THRTHRLEULEUHH2 - 5262 - 526
18ARGARGASNASNBB3 - 5253 - 525
28ARGARGASNASNCC3 - 5253 - 525
19ARGARGASNASNBB3 - 5253 - 525
29ARGARGASNASNDD3 - 5253 - 525
110ARGARGASNASNBB3 - 5253 - 525
210ARGARGASNASNEE3 - 5253 - 525
111ARGARGASNASNBB3 - 5253 - 525
211ARGARGASNASNFF3 - 5253 - 525
112THRTHRLEULEUBB2 - 5262 - 526
212THRTHRLEULEUGG2 - 5262 - 526
113THRTHRLEULEUBB2 - 5262 - 526
213THRTHRLEULEUHH2 - 5262 - 526
114ARGARGLEULEUCC3 - 5263 - 526
214ARGARGLEULEUDD3 - 5263 - 526
115ARGARGLEULEUCC3 - 5263 - 526
215ARGARGLEULEUEE3 - 5263 - 526
116ARGARGLEULEUCC3 - 5263 - 526
216ARGARGLEULEUFF3 - 5263 - 526
117ARGARGASNASNCC3 - 5253 - 525
217ARGARGASNASNGG3 - 5253 - 525
118ARGARGASNASNCC3 - 5253 - 525
218ARGARGASNASNHH3 - 5253 - 525
119ARGARGLEULEUDD3 - 5263 - 526
219ARGARGLEULEUEE3 - 5263 - 526
120ARGARGLEULEUDD3 - 5263 - 526
220ARGARGLEULEUFF3 - 5263 - 526
121ARGARGASNASNDD3 - 5253 - 525
221ARGARGASNASNGG3 - 5253 - 525
122ARGARGASNASNDD3 - 5253 - 525
222ARGARGASNASNHH3 - 5253 - 525
123ARGARGLEULEUEE3 - 5263 - 526
223ARGARGLEULEUFF3 - 5263 - 526
124ARGARGASNASNEE3 - 5253 - 525
224ARGARGASNASNGG3 - 5253 - 525
125ARGARGASNASNEE3 - 5253 - 525
225ARGARGASNASNHH3 - 5253 - 525
126ARGARGASNASNFF3 - 5253 - 525
226ARGARGASNASNGG3 - 5253 - 525
127ARGARGASNASNFF3 - 5253 - 525
227ARGARGASNASNHH3 - 5253 - 525
128THRTHRLEULEUGG2 - 5262 - 526
228THRTHRLEULEUHH2 - 5262 - 526

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

NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2given(-0.116838, 0.399769, 0.909139), (0.389982, -0.823415, 0.412192), (0.91338, 0.402707, -0.059697)-84.833977, -6.47914, 85.088631
3given(1), (1), (1)
4given(-0.507625, -0.708485, 0.490271), (-0.707811, 0.018481, -0.70616), (0.491243, -0.705484, -0.510855)-13.37993, 52.43922, 89.070084
5given(1), (1), (1)
6given(0.207309, -0.602142, -0.771004), (0.58943, -0.552125, 0.589687), (-0.780766, -0.5767, 0.24046)17.61496, -19.199301, 87.104988
7given(1), (1), (1)
8given(0.217065, 0.570676, -0.791967), (-0.544582, -0.602528, -0.58343), (-0.810132, 0.557933, 0.179992)76.55114, 51.879219, 8.86362
9given(1), (1), (1)
10given(-0.35429, -0.661707, 0.660775), (-0.684667, -0.297746, -0.665266), (0.636954, -0.688107, -0.34756)39.80566, 34.21862, 127.8694
11given(1), (1), (1)
12given(-0.894666, 0.434958, 0.101905), (0.438066, 0.809449, 0.391014), (0.087587, 0.394468, -0.914726)33.262451, -22.620541, 66.523087
13given(1), (1), (1)
14given(0.975108, 0.218508, -0.037655), (-0.221027, 0.9444, -0.243426), (-0.017629, 0.245689, 0.969188)35.251282, 69.365677, 53.361172
15given(1), (1), (1)
16given(0.231924, -0.554234, -0.799397), (0.577791, -0.58263, 0.571576), (-0.78254, -0.594447, 0.185105)18.271441, -18.33976, 89.010742
17given(1), (1), (1)
18given(-0.507402, -0.671795, 0.539662), (-0.716953, -0.018305, -0.696881), (0.47804, -0.740511, -0.472357)-15.09085, 52.242119, 87.780357
19given(1), (1), (1)
20given(-0.977733, 0.207773, 0.029473), (0.208787, 0.948983, 0.236304), (0.021128, 0.237196, -0.971232)-65.724449, -14.2427, 175.319473
21given(1), (1), (1)
22given(0.356104, -0.667259, -0.654183), (0.678695, -0.296524, 0.671898), (-0.642311, -0.683256, 0.347272)40.380161, 33.548908, 127.536301
23given(1), (1), (1)
24given(0.355362, 0.625111, -0.694949), (-0.683088, -0.333828, -0.649577), (-0.638051, 0.705546, 0.308376)-37.049099, 53.02599, 101.821083
25given(1), (1), (1)
26given(-0.216219, 0.567177, 0.794707), (0.564732, -0.591331, 0.575678), (0.796446, 0.573269, -0.192446)-13.43109, -27.22126, 142.331757
27given(1), (1), (1)
28given(-0.905972, 0.413204, 0.092068), (0.41485, 0.82323, 0.387545), (0.084343, 0.389299, -0.917242)34.00848, -21.89875, 66.785461
29given(1), (1), (1)
30given(-0.122667, 0.410868, 0.903405), (0.407679, -0.809072, 0.423322), (0.904849, 0.420226, -0.068256)-84.654694, -7.1398, 85.462639
31given(1), (1), (1)
32given(0.977366, 0.20858, -0.035345), (-0.210982, 0.948748, -0.235295), (-0.015544, 0.237426, 0.971281)4.96213, -65.387703, 19.117901
33given(1), (1), (1)
34given(0.187048, -0.600061, -0.777779), (0.58024, -0.571391, 0.580373), (-0.792675, -0.559857, 0.241302)18.380079, -18.53092, 87.387787
35given(1), (1), (1)
36given(-0.347168, -0.65871, 0.667515), (-0.682525, -0.31067, -0.661546), (0.643144, -0.685263, -0.341731)-54.209019, -8.94968, 30.135031
37given(1), (1), (1)
38given(0.356492, -0.672459, -0.648623), (0.637214, -0.332718, 0.695167), (-0.68328, -0.661133, 0.309889)115.201927, -29.60541, -22.34284
39given(1), (1), (1)
40given(-0.974309, 0.224631, 0.016185), (0.224076, 0.959669, 0.16978), (0.022606, 0.169045, -0.985349)4.25486, -66.362267, 24.200569
41given(1), (1), (1)
42given(0.004546, 0.259485, 0.965737), (0.246413, -0.936258, 0.250404), (0.969154, 0.236831, -0.068196)17.28537, 4.33212, -19.02977
43given(1), (1), (1)
44given(0.085522, 0.410316, -0.907924), (-0.454871, -0.794672, -0.401981), (-0.886442, 0.447366, 0.118679)82.209824, -40.052341, 30.50053
45given(1), (1), (1)
46given(-0.219996, 0.575984, 0.787302), (0.565742, -0.582152, 0.583982), (0.794694, 0.573884, -0.197787)-94.769257, 56.069851, 60.827721
47given(1), (1), (1)
48given(-0.503675, -0.6658, 0.550474), (-0.725748, -0.019541, -0.687683), (0.468616, -0.745874, -0.473361)-15.54298, 52.3606, 88.132217
49given(1), (1), (1)
50given(0.346343, -0.665765, -0.660911), (0.679887, -0.307285, 0.66583), (-0.646375, -0.67995, 0.346219)-54.52343, -9.27568, 30.510241
51given(1), (1), (1)
52given(0.072761, -0.457173, -0.886396), (0.401366, -0.800186, 0.445655), (-0.913023, -0.388196, 0.125271)2.16427, 63.462181, 54.80925
53given(1), (1), (1)
54given(-0.205331, -0.567555, 0.797321), (-0.567275, -0.594851, -0.569519), (0.79752, -0.56924, -0.199818)-69.909187, 43.817909, -0.49141
55given(1), (1), (1)
56given(-0.97077, 0.239717, 0.011933), (0.238248, 0.956416, 0.168837), (0.02906, 0.166745, -0.985572)37.362339, 70.133476, 48.206669

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Components

#1: Protein
Probable vanillyl-alcohol oxidase


Mass: 58871.605 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rhodococcus jostii RHA1 (bacteria) / Strain: RHA1 / Gene: RHA1_ro03282 / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: Q0SBK1, vanillyl-alcohol oxidase
#2: Chemical
ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE


Mass: 785.550 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C27H33N9O15P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: FAD*YM
#3: Chemical
ChemComp-EOL / 2-methoxy-4-(prop-2-en-1-yl)phenol / eugenol


Mass: 164.201 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C10H12O2 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Ca
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 313 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.45 Å3/Da / Density % sol: 49.78 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.06 M of MgCl 2/CaCl 2, 0.1 M Sodium Hepes/MOPS (acid), 20% Ethylene glycol, 20% PEG 8000.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.965459 Å
DetectorType: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Oct 30, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.965459 Å / Relative weight: 1
ReflectionResolution: 2.4→49.3 Å / Num. obs: 175685 / % possible obs: 99.3 % / Redundancy: 3.1 % / CC1/2: 0.992 / Rmerge(I) obs: 0.129 / Rpim(I) all: 0.087 / Rrim(I) all: 0.156 / Net I/σ(I): 7.8
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
2.4-2.443.21.2642825987170.4660.8231.5141.1100
13.15-49.382.90.028301610540.9970.020.03530.893.6

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Processing

Software
NameVersionClassification
Aimless0.7.4data scaling
REFMAC5.8.0238refinement
PDB_EXTRACT3.27data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5FXD

5fxd


Resolution: 2.4→49.3 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.922 / SU B: 17.304 / SU ML: 0.342 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.562 / ESU R Free: 0.288 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
RfactorNum. reflection% reflectionSelection details
Rfree0.2616 8819 5 %RANDOM
Rwork0.2223 ---
obs0.2243 166794 99.21 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 144.7 Å2 / Biso mean: 54.414 Å2 / Biso min: 20.89 Å2
Baniso -1Baniso -2Baniso -3
1-3.46 Å2-0 Å24.86 Å2
2---4.17 Å20 Å2
3----1 Å2
Refinement stepCycle: final / Resolution: 2.4→49.3 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms32973 0 489 313 33775
Biso mean--53.15 43.14 -
Num. residues----4196
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0070.01334377
X-RAY DIFFRACTIONr_bond_other_d0.0010.01730982
X-RAY DIFFRACTIONr_angle_refined_deg1.4351.64946727
X-RAY DIFFRACTIONr_angle_other_deg1.2241.57771900
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.85454188
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.04522.3371874
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.564155440
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.59615229
X-RAY DIFFRACTIONr_chiral_restr0.0570.24223
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0238935
X-RAY DIFFRACTIONr_gen_planes_other0.0020.027372
Refine LS restraints NCS

Dom-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Ens-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
1A4110TIGHT POSITIONAL0.170.13
1A4102TIGHT POSITIONAL0.160.13
1A4117TIGHT POSITIONAL0.190.13
1A4113TIGHT POSITIONAL0.180.13
1A4107TIGHT POSITIONAL0.170.13
1A4116TIGHT POSITIONAL0.190.13
1A4112TIGHT POSITIONAL0.170.13
1A4102TIGHT POSITIONAL0.20.13
1A4098TIGHT POSITIONAL0.20.13
1A4110TIGHT POSITIONAL0.180.13
1A4120TIGHT THERMAL4.141.32
2A4106TIGHT POSITIONAL0.170.13
2A4096TIGHT POSITIONAL0.180.13
2A4092TIGHT POSITIONAL0.180.13
2A4118TIGHT POSITIONAL0.170.13
2A4112TIGHT POSITIONAL0.20.13
2A4108TIGHT POSITIONAL0.190.13
2A4104TIGHT POSITIONAL0.190.13
2A4100TIGHT POSITIONAL0.180.13
2A4123TIGHT POSITIONAL0.20.13
2A4108TIGHT THERMAL5.31.32
3A4099TIGHT THERMAL6.251.32
4A4115TIGHT THERMAL7.611.32
5A4107TIGHT THERMAL9.41.32
6A4124TIGHT THERMAL13.781.32
7A4120TIGHT THERMAL13.621.32
8B4100TIGHT THERMAL4.361.32
9B4094TIGHT THERMAL5.371.32
10B4110TIGHT THERMAL5.651.32
11B4102TIGHT THERMAL7.461.32
12B4117TIGHT THERMAL12.191.32
13B4113TIGHT THERMAL11.361.32
14C4107TIGHT THERMAL6.181.32
15C4116TIGHT THERMAL5.731.32
16C4112TIGHT THERMAL7.771.32
17C4102TIGHT THERMAL11.381.32
18C4098TIGHT THERMAL11.651.32
19D4110TIGHT THERMAL5.961.32
20D4106TIGHT THERMAL6.481.32
21D4096TIGHT THERMAL10.861.32
22D4092TIGHT THERMAL9.891.32
23E4118TIGHT THERMAL4.61.32
24E4112TIGHT THERMAL8.421.32
25E4108TIGHT THERMAL7.671.32
26F4104TIGHT THERMAL7.091.32
27F4100TIGHT THERMAL6.291.32
28G4123TIGHT THERMAL7.781.32
LS refinement shellResolution: 2.4→2.462 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.391 653 -
Rwork0.359 12367 -
all-13020 -
obs--99.9 %

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