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- PDB-3mmx: Bacillus anthracis NadD (baNadD) in complex with compound 1_02_3 -

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Basic information

Entry
Database: PDB / ID: 3mmx
TitleBacillus anthracis NadD (baNadD) in complex with compound 1_02_3
Componentsnicotinate-nucleotide adenylyltransferase
KeywordsTRANSFERASE / protein-inhibitor complex
Function / homology
Function and homology information


nicotinate-nucleotide adenylyltransferase / nicotinate-nucleotide adenylyltransferase activity / NAD+ biosynthetic process / ATP binding
Similarity search - Function
Nicotinate/nicotinamide nucleotide adenylyltransferase / Cytidylyltransferase-like / Cytidyltransferase-like domain / HUPs / Rossmann-like alpha/beta/alpha sandwich fold / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
CITRIC ACID / : / Chem-KJZ / Probable nicotinate-nucleotide adenylyltransferase
Similarity search - Component
Biological speciesBacillus anthracis (anthrax bacterium)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.552 Å
AuthorsHuang, N. / Zhang, H.
CitationJournal: J.Med.Chem. / Year: 2010
Title: Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvement.
Authors: Huang, N. / Kolhatkar, R. / Eyobo, Y. / Sorci, L. / Rodionova, I. / Osterman, A.L. / Mackerell, A.D. / Zhang, H.
History
DepositionApr 20, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 28, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Jun 11, 2014Group: Database references
Revision 1.3Sep 6, 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 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: nicotinate-nucleotide adenylyltransferase
B: nicotinate-nucleotide adenylyltransferase
C: nicotinate-nucleotide adenylyltransferase
D: nicotinate-nucleotide adenylyltransferase
E: nicotinate-nucleotide adenylyltransferase
F: nicotinate-nucleotide adenylyltransferase
G: nicotinate-nucleotide adenylyltransferase
H: nicotinate-nucleotide adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)179,96131
Polymers176,8848
Non-polymers3,07723
Water3,657203
1
A: nicotinate-nucleotide adenylyltransferase
E: nicotinate-nucleotide adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,7617
Polymers44,2212
Non-polymers5415
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2860 Å2
ΔGint-4 kcal/mol
Surface area18610 Å2
MethodPISA
2
B: nicotinate-nucleotide adenylyltransferase
F: nicotinate-nucleotide adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1998
Polymers44,2212
Non-polymers9786
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2850 Å2
ΔGint-4 kcal/mol
Surface area18900 Å2
MethodPISA
3
C: nicotinate-nucleotide adenylyltransferase
H: nicotinate-nucleotide adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,8018
Polymers44,2212
Non-polymers5806
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3180 Å2
ΔGint-4 kcal/mol
Surface area18430 Å2
MethodPISA
4
D: nicotinate-nucleotide adenylyltransferase
G: nicotinate-nucleotide adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1998
Polymers44,2212
Non-polymers9786
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2920 Å2
ΔGint-3 kcal/mol
Surface area18310 Å2
MethodPISA
Unit cell
Length a, b, c (Å)295.151, 46.446, 114.952
Angle α, β, γ (deg.)90.00, 91.42, 90.00
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F
71G
81H

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111chain A and ( resseq 3:31 or resseq 33:38 or...A3 - 31
121chain A and ( resseq 3:31 or resseq 33:38 or...A33 - 38
131chain A and ( resseq 3:31 or resseq 33:38 or...A50 - 53
141chain A and ( resseq 3:31 or resseq 33:38 or...A55 - 56
151chain A and ( resseq 3:31 or resseq 33:38 or...A59 - 68
161chain A and ( resseq 3:31 or resseq 33:38 or...A70 - 75
171chain A and ( resseq 3:31 or resseq 33:38 or...A85 - 93
181chain A and ( resseq 3:31 or resseq 33:38 or...A96 - 97
191chain A and ( resseq 3:31 or resseq 33:38 or...A99 - 110
1101chain A and ( resseq 3:31 or resseq 33:38 or...A113 - 119
1111chain A and ( resseq 3:31 or resseq 33:38 or...A121 - 135
1121chain A and ( resseq 3:31 or resseq 33:38 or...A137 - 160
1131chain A and ( resseq 3:31 or resseq 33:38 or...A163 - 165
1141chain A and ( resseq 3:31 or resseq 33:38 or...A167 - 174
1151chain A and ( resseq 3:31 or resseq 33:38 or...A177 - 182
1161chain A and ( resseq 3:31 or resseq 33:38 or...A185 - 187
211chain B and ( resseq 3:31 or resseq 33:38 or...B3 - 31
221chain B and ( resseq 3:31 or resseq 33:38 or...B33 - 38
231chain B and ( resseq 3:31 or resseq 33:38 or...B50 - 53
241chain B and ( resseq 3:31 or resseq 33:38 or...B55 - 56
251chain B and ( resseq 3:31 or resseq 33:38 or...B59 - 68
261chain B and ( resseq 3:31 or resseq 33:38 or...B70 - 75
271chain B and ( resseq 3:31 or resseq 33:38 or...B85 - 93
281chain B and ( resseq 3:31 or resseq 33:38 or...B96 - 97
291chain B and ( resseq 3:31 or resseq 33:38 or...B99 - 110
2101chain B and ( resseq 3:31 or resseq 33:38 or...B113 - 119
2111chain B and ( resseq 3:31 or resseq 33:38 or...B121 - 135
2121chain B and ( resseq 3:31 or resseq 33:38 or...B137 - 160
2131chain B and ( resseq 3:31 or resseq 33:38 or...B163 - 165
2141chain B and ( resseq 3:31 or resseq 33:38 or...B167 - 174
2151chain B and ( resseq 3:31 or resseq 33:38 or...B177 - 182
2161chain B and ( resseq 3:31 or resseq 33:38 or...B185 - 187
311chain C and ( resseq 3:31 or resseq 33:38 or...C3 - 31
321chain C and ( resseq 3:31 or resseq 33:38 or...C33 - 38
331chain C and ( resseq 3:31 or resseq 33:38 or...C50 - 53
341chain C and ( resseq 3:31 or resseq 33:38 or...C55 - 56
351chain C and ( resseq 3:31 or resseq 33:38 or...C59 - 68
361chain C and ( resseq 3:31 or resseq 33:38 or...C70 - 75
371chain C and ( resseq 3:31 or resseq 33:38 or...C85 - 93
381chain C and ( resseq 3:31 or resseq 33:38 or...C96 - 97
391chain C and ( resseq 3:31 or resseq 33:38 or...C99 - 110
3101chain C and ( resseq 3:31 or resseq 33:38 or...C113 - 119
3111chain C and ( resseq 3:31 or resseq 33:38 or...C121 - 135
3121chain C and ( resseq 3:31 or resseq 33:38 or...C137 - 160
3131chain C and ( resseq 3:31 or resseq 33:38 or...C163 - 165
3141chain C and ( resseq 3:31 or resseq 33:38 or...C167 - 174
3151chain C and ( resseq 3:31 or resseq 33:38 or...C177 - 182
3161chain C and ( resseq 3:31 or resseq 33:38 or...C185 - 187
411chain D and ( resseq 3:31 or resseq 33:38 or...D3 - 31
421chain D and ( resseq 3:31 or resseq 33:38 or...D33 - 38
431chain D and ( resseq 3:31 or resseq 33:38 or...D50 - 53
441chain D and ( resseq 3:31 or resseq 33:38 or...D55 - 56
451chain D and ( resseq 3:31 or resseq 33:38 or...D59 - 68
461chain D and ( resseq 3:31 or resseq 33:38 or...D70 - 75
471chain D and ( resseq 3:31 or resseq 33:38 or...D85 - 93
481chain D and ( resseq 3:31 or resseq 33:38 or...D96 - 97
491chain D and ( resseq 3:31 or resseq 33:38 or...D99 - 110
4101chain D and ( resseq 3:31 or resseq 33:38 or...D113 - 119
4111chain D and ( resseq 3:31 or resseq 33:38 or...D121 - 135
4121chain D and ( resseq 3:31 or resseq 33:38 or...D137 - 160
4131chain D and ( resseq 3:31 or resseq 33:38 or...D163 - 165
4141chain D and ( resseq 3:31 or resseq 33:38 or...D167 - 174
4151chain D and ( resseq 3:31 or resseq 33:38 or...D177 - 182
4161chain D and ( resseq 3:31 or resseq 33:38 or...D185 - 187
511chain E and ( resseq 3:31 or resseq 33:38 or...E3 - 31
521chain E and ( resseq 3:31 or resseq 33:38 or...E33 - 38
531chain E and ( resseq 3:31 or resseq 33:38 or...E50 - 53
541chain E and ( resseq 3:31 or resseq 33:38 or...E55 - 56
551chain E and ( resseq 3:31 or resseq 33:38 or...E59 - 68
561chain E and ( resseq 3:31 or resseq 33:38 or...E70 - 75
571chain E and ( resseq 3:31 or resseq 33:38 or...E85 - 93
581chain E and ( resseq 3:31 or resseq 33:38 or...E96 - 97
591chain E and ( resseq 3:31 or resseq 33:38 or...E99 - 110
5101chain E and ( resseq 3:31 or resseq 33:38 or...E113 - 119
5111chain E and ( resseq 3:31 or resseq 33:38 or...E121 - 135
5121chain E and ( resseq 3:31 or resseq 33:38 or...E137 - 160
5131chain E and ( resseq 3:31 or resseq 33:38 or...E163 - 165
5141chain E and ( resseq 3:31 or resseq 33:38 or...E167 - 174
5151chain E and ( resseq 3:31 or resseq 33:38 or...E177 - 182
5161chain E and ( resseq 3:31 or resseq 33:38 or...E185 - 187
611chain F and ( resseq 3:31 or resseq 33:38 or...F3 - 31
621chain F and ( resseq 3:31 or resseq 33:38 or...F33 - 38
631chain F and ( resseq 3:31 or resseq 33:38 or...F50 - 53
641chain F and ( resseq 3:31 or resseq 33:38 or...F55 - 56
651chain F and ( resseq 3:31 or resseq 33:38 or...F59 - 68
661chain F and ( resseq 3:31 or resseq 33:38 or...F70 - 75
671chain F and ( resseq 3:31 or resseq 33:38 or...F85 - 93
681chain F and ( resseq 3:31 or resseq 33:38 or...F96 - 97
691chain F and ( resseq 3:31 or resseq 33:38 or...F99 - 110
6101chain F and ( resseq 3:31 or resseq 33:38 or...F113 - 119
6111chain F and ( resseq 3:31 or resseq 33:38 or...F121 - 135
6121chain F and ( resseq 3:31 or resseq 33:38 or...F137 - 160
6131chain F and ( resseq 3:31 or resseq 33:38 or...F163 - 165
6141chain F and ( resseq 3:31 or resseq 33:38 or...F167 - 174
6151chain F and ( resseq 3:31 or resseq 33:38 or...F177 - 182
6161chain F and ( resseq 3:31 or resseq 33:38 or...F185 - 187
711chain G and ( resseq 3:31 or resseq 33:38 or...G3 - 31
721chain G and ( resseq 3:31 or resseq 33:38 or...G33 - 38
731chain G and ( resseq 3:31 or resseq 33:38 or...G50 - 53
741chain G and ( resseq 3:31 or resseq 33:38 or...G55 - 56
751chain G and ( resseq 3:31 or resseq 33:38 or...G59 - 68
761chain G and ( resseq 3:31 or resseq 33:38 or...G70 - 75
771chain G and ( resseq 3:31 or resseq 33:38 or...G85 - 93
781chain G and ( resseq 3:31 or resseq 33:38 or...G96 - 97
791chain G and ( resseq 3:31 or resseq 33:38 or...G99 - 110
7101chain G and ( resseq 3:31 or resseq 33:38 or...G113 - 119
7111chain G and ( resseq 3:31 or resseq 33:38 or...G121 - 135
7121chain G and ( resseq 3:31 or resseq 33:38 or...G137 - 160
7131chain G and ( resseq 3:31 or resseq 33:38 or...G163 - 165
7141chain G and ( resseq 3:31 or resseq 33:38 or...G167 - 174
7151chain G and ( resseq 3:31 or resseq 33:38 or...G177 - 182
7161chain G and ( resseq 3:31 or resseq 33:38 or...G185 - 187
811chain H and ( resseq 3:31 or resseq 33:38 or...H3 - 31
821chain H and ( resseq 3:31 or resseq 33:38 or...H33 - 38
831chain H and ( resseq 3:31 or resseq 33:38 or...H50 - 53
841chain H and ( resseq 3:31 or resseq 33:38 or...H55 - 56
851chain H and ( resseq 3:31 or resseq 33:38 or...H59 - 68
861chain H and ( resseq 3:31 or resseq 33:38 or...H70 - 75
871chain H and ( resseq 3:31 or resseq 33:38 or...H85 - 93
881chain H and ( resseq 3:31 or resseq 33:38 or...H96 - 97
891chain H and ( resseq 3:31 or resseq 33:38 or...H99 - 110
8101chain H and ( resseq 3:31 or resseq 33:38 or...H113 - 119
8111chain H and ( resseq 3:31 or resseq 33:38 or...H121 - 135
8121chain H and ( resseq 3:31 or resseq 33:38 or...H137 - 160
8131chain H and ( resseq 3:31 or resseq 33:38 or...H163 - 165
8141chain H and ( resseq 3:31 or resseq 33:38 or...H167 - 174
8151chain H and ( resseq 3:31 or resseq 33:38 or...H177 - 182
8161chain H and ( resseq 3:31 or resseq 33:38 or...H185 - 187

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
nicotinate-nucleotide adenylyltransferase / Deamido-NAD(+) pyrophosphorylase / Deamido-NAD(+) diphosphorylase / Nicotinate mononucleotide ...Deamido-NAD(+) pyrophosphorylase / Deamido-NAD(+) diphosphorylase / Nicotinate mononucleotide adenylyltransferase / NaMN adenylyltransferase


Mass: 22110.451 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bacillus anthracis (anthrax bacterium) / Gene: BAMEG_4595, nadD / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: C3L5T6, nicotinate-nucleotide adenylyltransferase

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Non-polymers , 5 types, 226 molecules

#2: Chemical
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: K
#3: Chemical
ChemComp-CIT / CITRIC ACID


Mass: 192.124 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C6H8O7
#4: Chemical ChemComp-KJZ / [(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid


Mass: 437.876 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C23H20ClN3O4
#5: Chemical
ChemComp-DMS / DIMETHYL SULFOXIDE


Mass: 78.133 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 203 / 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: 2.23 Å3/Da / Density % sol: 44.76 %
Crystal growTemperature: 298 K / Method: vapor diffusion / pH: 7.5
Details: 0.2 M potassium citrate, 20% PEG 3350, pH 7.5, VAPOR DIFFUSION, temperature 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU FR-E SUPERBRIGHT / Wavelength: 1.5418 Å
DetectorType: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Aug 22, 2009
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.55→50 Å / Num. obs: 51460 / Observed criterion σ(I): 2 / Redundancy: 3.7 % / Rmerge(I) obs: 0.075 / Net I/σ(I): 20.5
Reflection shellResolution: 2.55→2.59 Å / Redundancy: 3.7 % / Mean I/σ(I) obs: 2.07

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Processing

Software
NameVersionClassification
HKL-2000data collection
MOLREPphasing
PHENIX(phenix.refine: 1.5_2)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3HFJ

3hfj


Resolution: 2.552→18.934 Å / SU ML: 0.37 / σ(F): 1.35 / Phase error: 27.42 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.263 2619 5.09 %
Rwork0.221 --
obs0.2232 51439 99.81 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 35.093 Å2 / ksol: 0.314 e/Å3
Refinement stepCycle: LAST / Resolution: 2.552→18.934 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11778 0 191 203 12172
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00912256
X-RAY DIFFRACTIONf_angle_d1.09116630
X-RAY DIFFRACTIONf_dihedral_angle_d20.1114504
X-RAY DIFFRACTIONf_chiral_restr0.0661818
X-RAY DIFFRACTIONf_plane_restr0.0062092
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A1175X-RAY DIFFRACTIONPOSITIONAL0.068
12B1175X-RAY DIFFRACTIONPOSITIONAL0.068
13C1175X-RAY DIFFRACTIONPOSITIONAL0.069
14D1175X-RAY DIFFRACTIONPOSITIONAL0.062
15E1175X-RAY DIFFRACTIONPOSITIONAL0.07
16F1175X-RAY DIFFRACTIONPOSITIONAL0.058
17G1160X-RAY DIFFRACTIONPOSITIONAL0.052
18H1175X-RAY DIFFRACTIONPOSITIONAL0.053
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.5517-2.5980.31751170.28752528X-RAY DIFFRACTION99
2.598-2.64780.34681280.29862525X-RAY DIFFRACTION100
2.6478-2.70170.341290.30142560X-RAY DIFFRACTION99
2.7017-2.76030.32141590.30342543X-RAY DIFFRACTION100
2.7603-2.82430.37821430.29172514X-RAY DIFFRACTION100
2.8243-2.89470.3141530.28062573X-RAY DIFFRACTION100
2.8947-2.97270.32341330.2682517X-RAY DIFFRACTION100
2.9727-3.05980.27441460.26362550X-RAY DIFFRACTION100
3.0598-3.15810.33431270.26372557X-RAY DIFFRACTION100
3.1581-3.27040.2961350.26092578X-RAY DIFFRACTION100
3.2704-3.40070.32791400.25032550X-RAY DIFFRACTION100
3.4007-3.55450.3111560.24042575X-RAY DIFFRACTION100
3.5545-3.74050.25261330.21662542X-RAY DIFFRACTION100
3.7405-3.97280.25211160.19422612X-RAY DIFFRACTION100
3.9728-4.27630.22911380.18712591X-RAY DIFFRACTION100
4.2763-4.70070.18971430.15842576X-RAY DIFFRACTION100
4.7007-5.36730.2081420.16112581X-RAY DIFFRACTION100
5.3673-6.71180.21481480.18922651X-RAY DIFFRACTION100
6.7118-18.93410.1971330.17942697X-RAY DIFFRACTION99
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
11.96230.0341-1.0222.321-0.32091.1117-0.0152-0.0591-0.026-0.11470.0874-0.03470.04150.2036-0.06440.1972-0.0205-0.01310.1816-0.04040.0772-55.61123.77385.7447
23.37951.3124-1.96092.68210.35251.9813-0.04020.22370.39160.03270.24880.3838-0.1015-0.0987-0.17950.17020.0366-0.00960.14680.0350.2252-16.411121.7182-49.4552
32.83990.3947-0.69812.18660.98632.32520.0069-0.21850.1385-0.04450.18750.06180.0640.1773-0.15940.2178-0.0296-0.04850.24310.01510.27164.66647.5789-30.5968
42.39950.1312-0.14691.9523-0.09172.655-0.06790.0291-0.31840.1184-0.0601-0.24310.0583-0.05650.09920.1451-0.0479-0.04950.2067-0.00710.3185-34.24433.469829.2043
53.4048-0.818-0.60262.5475-1.14061.8861-0.0698-0.4305-0.12720.23350.15760.1861-0.22470.0358-0.05260.1929-0.018-0.01860.1705-0.00290.1211-77.8081-4.201526.8986
64.80370.5154-0.90041.5990.58371.52180.4248-0.2793-0.15630.3272-0.3042-0.2973-0.03310.056-0.13240.3363-0.0427-0.00320.19620.0190.371-39.401711.6983-30.3941
72.1913-0.2247-0.18481.6582-0.48931.5763-0.101-0.3455-0.00540.0297-0.09610.0257-0.1352-0.74880.13170.3368-0.0862-0.01790.5648-0.09640.1167-57.72817.450349.4918
82.45671.0562-2.06652.96181.08561.77820.0004-0.55150.03970.4153-0.19370.29110.2683-0.17790.12770.3321-0.11240.01520.60050.01540.2523-16.66338.3222-7.8492
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain A
2X-RAY DIFFRACTION2chain B
3X-RAY DIFFRACTION3chain C
4X-RAY DIFFRACTION4chain D
5X-RAY DIFFRACTION5chain E
6X-RAY DIFFRACTION6chain F
7X-RAY DIFFRACTION7chain G
8X-RAY DIFFRACTION8chain H

+
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