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Basic information

Entry
Database: PDB / ID: 3nao
TitleA DNA Crystal Designed to Contain Two Molecules per Asymmetric Unit Cell
Components
  • DNA (5'-D(*AP*GP*CP*CP*TP*AP*CP*CP*TP*GP*CP*GP*TP*GP*GP*AP*CP*AP*GP*AP*C)-3')
  • DNA (5'-D(*CP*TP*TP*GP*AP*TP*GP*T)-3')
  • DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*AP*CP*GP*GP*AP*CP*AP*TP*CP*A)-3')
  • DNA (5'-D(*TP*CP*GP*TP*CP*TP*GP*T)-3')
  • DNA (5'-D(P*CP*CP*AP*CP*GP*CP*A)-3')
  • DNA (5'-D(P*CP*CP*GP*TP*AP*CP*A)-3')
  • DNA (5'-D(P*GP*GP*CP*TP*GP*C)-3')
  • DNA (5'-D(P*GP*GP*TP*AP*GP*G)-3')
KeywordsDNA / Nanotechnology / DNA Crossover / Designed Crystal Lattice
Function / homologyDNA / DNA (> 10)
Function and homology information
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 5.03 Å
AuthorsWang, T. / Sha, R. / Birktoft, J.J. / Zheng, J. / Mao, M. / Seeman, N.C.
CitationJournal: J.Am.Chem.Soc. / Year: 2010
Title: A DNA crystal designed to contain two molecules per asymmetric unit.
Authors: Wang, T. / Sha, R. / Birktoft, J. / Zheng, J. / Mao, C. / Seeman, N.C.
History
DepositionJun 2, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 30, 2011Provider: repository / Type: Initial release
Revision 1.1Apr 16, 2014Group: Experimental preparation
Revision 1.2Feb 21, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_conn / struct_ref_seq
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*AP*CP*GP*GP*AP*CP*AP*TP*CP*A)-3')
B: DNA (5'-D(P*CP*CP*GP*TP*AP*CP*A)-3')
C: DNA (5'-D(P*GP*GP*CP*TP*GP*C)-3')
D: DNA (5'-D(*CP*TP*TP*GP*AP*TP*GP*T)-3')
E: DNA (5'-D(*AP*GP*CP*CP*TP*AP*CP*CP*TP*GP*CP*GP*TP*GP*GP*AP*CP*AP*GP*AP*C)-3')
F: DNA (5'-D(P*CP*CP*AP*CP*GP*CP*A)-3')
G: DNA (5'-D(P*GP*GP*TP*AP*GP*G)-3')
H: DNA (5'-D(*TP*CP*GP*TP*CP*TP*GP*T)-3')


Theoretical massNumber of molelcules
Total (without water)25,5968
Polymers25,5968
Non-polymers00
Water0
1
A: DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*AP*CP*GP*GP*AP*CP*AP*TP*CP*A)-3')
B: DNA (5'-D(P*CP*CP*GP*TP*AP*CP*A)-3')
C: DNA (5'-D(P*GP*GP*CP*TP*GP*C)-3')
D: DNA (5'-D(*CP*TP*TP*GP*AP*TP*GP*T)-3')
E: DNA (5'-D(*AP*GP*CP*CP*TP*AP*CP*CP*TP*GP*CP*GP*TP*GP*GP*AP*CP*AP*GP*AP*C)-3')
F: DNA (5'-D(P*CP*CP*AP*CP*GP*CP*A)-3')
G: DNA (5'-D(P*GP*GP*TP*AP*GP*G)-3')
H: DNA (5'-D(*TP*CP*GP*TP*CP*TP*GP*T)-3')

A: DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*AP*CP*GP*GP*AP*CP*AP*TP*CP*A)-3')
B: DNA (5'-D(P*CP*CP*GP*TP*AP*CP*A)-3')
C: DNA (5'-D(P*GP*GP*CP*TP*GP*C)-3')
D: DNA (5'-D(*CP*TP*TP*GP*AP*TP*GP*T)-3')
E: DNA (5'-D(*AP*GP*CP*CP*TP*AP*CP*CP*TP*GP*CP*GP*TP*GP*GP*AP*CP*AP*GP*AP*C)-3')
F: DNA (5'-D(P*CP*CP*AP*CP*GP*CP*A)-3')
G: DNA (5'-D(P*GP*GP*TP*AP*GP*G)-3')
H: DNA (5'-D(*TP*CP*GP*TP*CP*TP*GP*T)-3')

A: DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*AP*CP*GP*GP*AP*CP*AP*TP*CP*A)-3')
B: DNA (5'-D(P*CP*CP*GP*TP*AP*CP*A)-3')
C: DNA (5'-D(P*GP*GP*CP*TP*GP*C)-3')
D: DNA (5'-D(*CP*TP*TP*GP*AP*TP*GP*T)-3')
E: DNA (5'-D(*AP*GP*CP*CP*TP*AP*CP*CP*TP*GP*CP*GP*TP*GP*GP*AP*CP*AP*GP*AP*C)-3')
F: DNA (5'-D(P*CP*CP*AP*CP*GP*CP*A)-3')
G: DNA (5'-D(P*GP*GP*TP*AP*GP*G)-3')
H: DNA (5'-D(*TP*CP*GP*TP*CP*TP*GP*T)-3')


Theoretical massNumber of molelcules
Total (without water)76,78724
Polymers76,78724
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-y,x-y,z1
crystal symmetry operation3_555-x+y,-x,z1
Unit cell
Length a, b, c (Å)105.345, 105.345, 183.938
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number146
Space group name H-MH3
DetailsTHE CRYSTAL IS AN INFINITE NETWORK MADE FROM SIX DNA STRANDS THAT SELF-ASSOCIATE. IN THIS ASSEMBLY THE ASYMMETRIC UNIT IS COMPRISED OF 8 CHAINS, 6 OF WHICH ARE FRAGMENTS OF LONGER DNA STRANDS. APPLYING THE SPACE GROUP H3 SYMMETRY OPERATORS (X, Y, Z,), (-Y, X-Y, Z), AND (-X+Y,-X,Z) TO CHAINS A, B, C AND D THE CONTENTS OF 1/2 THE ASYMMETRIC UNIT GENERATES ONE TRIMERIC UNIT OF THE SELF-ASSOCIATED DNA NETWORK APPLYING THE SPACE GROUP H3 SYMMETRY OPERATORS (X, Y, Z,), (-Y, X-Y, Z), AND (-X+Y,-X,Z) TO CHAINS E, F, G, AND H OF THE CONTENTS REMARK 300 OF 1/2 THE ASYMMETRIC UNIT GENERATES ONE TRIMERIC UNIT OF THE SELF-REMARK 300 ASSOCIATED NETWORK ADDITIONAL DETAILS ABOUT THE CHEMICAL COMPOSITION AND ASSOCIATION ARE INCLUDED IN A SPEARATE SECTION

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Components

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DNA chain , 8 types, 8 molecules ABCDEFGH

#1: DNA chain DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*AP*CP*GP*GP*AP*CP*AP*TP*CP*A)-3')


Mass: 6457.188 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: DNA STRANDS WERE SYNTHESIZED BY STANDARD PHOSPHORAMIDITE TECHNIQUES ON AN APPLIED BIOSYSTEMS 394 DNA SYNTHESIZER USING TRITYL-ON MODE
#2: DNA chain DNA (5'-D(P*CP*CP*GP*TP*AP*CP*A)-3')


Mass: 2082.400 Da / Num. of mol.: 1
Fragment: SYMMETRICALLY- AND SEQUENTIALLY REPEATING UNIT OF CIRCULAR DNA MOLECULES, SEE REMARK 400 FOR DETAILS
Source method: obtained synthetically
Details: DNA STRANDS WERE SYNTHESIZED BY STANDARD PHOSPHORAMIDITE TECHNIQUES ON AN APPLIED BIOSYSTEMS 394 DNA SYNTHESIZER USING TRITYL-ON MODE
#3: DNA chain DNA (5'-D(P*GP*GP*CP*TP*GP*C)-3')


Mass: 1825.216 Da / Num. of mol.: 1
Fragment: LAST 6 RESIDUES OF A DNA MOLECULE USED IN EXPERIMENT, SEE REMARK 400 FOR DETAILS
Source method: obtained synthetically
Details: DNA STRANDS WERE SYNTHESIZED BY STANDARD PHOSPHORAMIDITE TECHNIQUES ON AN APPLIED BIOSYSTEMS 394 DNA SYNTHESIZER USING TRITYL-ON MODE
#4: DNA chain DNA (5'-D(*CP*TP*TP*GP*AP*TP*GP*T)-3')


Mass: 2432.614 Da / Num. of mol.: 1
Fragment: FIRST 8 RESIDUES OF A DNA MOLECULE USED IN EXPERIMENT, SEE REMARK 400 FOR DETAILS
Source method: obtained synthetically
Details: DNA STRANDS WERE SYNTHESIZED BY STANDARD PHOSPHORAMIDITE TECHNIQUES ON AN APPLIED BIOSYSTEMS 394 DNA SYNTHESIZER USING TRITYL-ON MODE
#5: DNA chain DNA (5'-D(*AP*GP*CP*CP*TP*AP*CP*CP*TP*GP*CP*GP*TP*GP*GP*AP*CP*AP*GP*AP*C)-3')


Mass: 6433.163 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: DNA STRANDS WERE SYNTHESIZED BY STANDARD PHOSPHORAMIDITE TECHNIQUES ON AN APPLIED BIOSYSTEMS 394 DNA SYNTHESIZER USING TRITYL-ON MODE
#6: DNA chain DNA (5'-D(P*CP*CP*AP*CP*GP*CP*A)-3')


Mass: 2067.389 Da / Num. of mol.: 1
Fragment: SYMMETRICALLY- AND SEQUENTIALLY REPEATING UNIT OF A CIRCULAR DNA MOLECULES, SEE REMARK 400 FOR DETAILS
Source method: obtained synthetically
Details: DNA STRANDS WERE SYNTHESIZED BY STANDARD PHOSPHORAMIDITE TECHNIQUES ON AN APPLIED BIOSYSTEMS 394 DNA SYNTHESIZER USING TRITYL-ON MODE
#7: DNA chain DNA (5'-D(P*GP*GP*TP*AP*GP*G)-3')


Mass: 1889.265 Da / Num. of mol.: 1
Fragment: LAST 6 RESIDUES OF A DNA MOLECULE USED IN EXPERIMENT, SEE REMARK 400 FOR DETAILS
Source method: obtained synthetically
Details: DNA STRANDS WERE SYNTHESIZED BY STANDARD PHOSPHORAMIDITE TECHNIQUES ON AN APPLIED BIOSYSTEMS 394 DNA SYNTHESIZER USING TRITYL-ON MODE
#8: DNA chain DNA (5'-D(*TP*CP*GP*TP*CP*TP*GP*T)-3')


Mass: 2408.589 Da / Num. of mol.: 1
Fragment: FIRST 8 RESIDUES OF A DNA MOLECULE USED IN EXPERIMENT, SEE REMARK 400 FOR DETAILS
Source method: obtained synthetically
Details: DNA STRANDS WERE SYNTHESIZED BY STANDARD PHOSPHORAMIDITE TECHNIQUES ON AN APPLIED BIOSYSTEMS 394 DNA SYNTHESIZER USING TRITYL-ON MODE

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Details

Compound detailsTHE STRUCTURE IS COMPRISED OF TWO TRIANGLES ARRANGED IN A TANDEM MANNER. EACH TRIANGLE IS GENERATED ...THE STRUCTURE IS COMPRISED OF TWO TRIANGLES ARRANGED IN A TANDEM MANNER. EACH TRIANGLE IS GENERATED FROM THE STRUCTURE UNIT IS GENERATEDFROM 7 DNA STRANDS WHICH FORM A NETWORK UNIT WITH LOCAL INTERNAL 3-FOLD SYMMETRY. EXTENDING OF THE STRUCTURE UNIT IN 3-D SPACE RESULTS THE CRYSTAL AT R3 SPACE GROUP (REPRESENTED AS H3). (#1) 3 STRANDS 5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*AP*CP*GP*GP*AP*CP*AP*TP*CP*A) -3'); (#2) 1 STRAND 5'-d(*CP*CP*GP*TP*AP*CP*AP*CP*CP*GP*TP*AP*CP*AP*CP*CP*GP*TP*AP*CP*A) -3' (#3) 3 STRANDS 5'-D(*CP*TP*TP*GP*AP*TP*GP*TP*GP*GP*CP*TP*GP*C )-3' THE 1/2 OF THE ASYMMETRIC UNIT IS COMPRISED OF ONE FULL #1 STRAND (CHAIN A),7-RESIDUE REPEATING UNIT OF #2 STRAND (CHAIN B) AND TWO FRAGMENTS OF #3 STRAND (CHAINS C AND D). THE #2 STRAND SELF-ASSOICATES TO FORM A CIRCULAR DNA MOLECULE WITH INTERNAL 3-FOLD SYMMETRY. IT HAS 3 SYMMETRIC AND SEQUENTIAL REPEATING UNITS. CHAIN B IN THE ASYMMETRIC UNIT REPRESENTS ONE OF THESE REPEATING UNITS. CHAINS D (FIRST 8 RESIDUES OF STRAND #3) AND C (NEXT 6 RESIDUES OF STRAND #3) TOGETHER FORM THE THIRD DNA STRAND (#3) OF THE EXPERIMENT. THIS DNA STRAND SPANS TWO ASYMMETRIC UNITS - HENCE IT WAS DIVIDED INTO THE CURRENT CHAINS C AND D FOR CONVENIENT REPRESENTATION. CHAIN C (1_555) IS COVALENTLY LINKED TO CHAIN D OF ANOTHER ASYMMETRIC UNIT (3_555); AND CHAIN D (1_555) IS COVALENTLY LINKED TO CHAIN C OF ANOTHER ASYMMETRIC UNIT (2_555). THE SELECTION OF RESIDUES FROM THE DNA #2 AND #3 ARE DICTATED BY THEIR PROXIMITY (BASE PAIRING) TO CHAIN A. THE DNA SEQUENCES OF THE 7 STRANDS COMPRISING THE SECOND 1/2 OF THE ASYMMETRIC UNIT (TRIANGLE B) ARE: (#4) 3 STRANDS (5'-D(*AP*GP*CP*CP*TP*AP*CP*CP*TP*GP*CP*GP*TP*GP*GP*AP*CP*AP*GP*AP* AP*C)-3' (#5) 1 STRAND 5'-D(*TP*CP*GP*TP*CP*TP*GP*TP*TP*CP*GP*TP*CP*TP*GP*TP*TP*CP*GP*TP* CP*TP*GP*T)-3' (#6) 3 STRANDS 5'-D(*TP*CP*TP*GP*AP*TP*GP*TP*GP*GP*CP*TP*GP*C)-3' THE ASYMMETRIC UNIT IS COMPRISED OF ONE FULL #4 STRAND (CHAIN E), 7-RESIDUE REPEATING UNIT OF #5 STRAND (CHAIN F) AND TWO FRAGMENTS OF #6 STRAND (CHAINS G AND H). THE #5 STRAND SELF-ASSOICATES TO FORM A CIRCULAR DNA MOLECULE WITH INTERNAL 3-FOLD SYMMETRY. IT HAS 3 SYMMETRIC AND SEQUENTIAL REPEATING UNITS. CHAIN F IN THE ASYMMETRIC UNIT REPRESENTS ONE OF THESE REPEATING UNITS. CHAINS H(FIRST 8 RESIDUES OF STRAND #6) AND G (NEXT 6 RESIDUES OF STRAND #6) TOGETHER FORM THE THIRD DNA STRAND (#6) OF THE EXPERIMENT. THIS DNA STRAND SPANS TWO ASYMMETRIC UNITS - HENCE IT WAS DIVIDED INTO THE CURRENT CHAINS G AND H FOR CONVENIENT REPRESENTATION. CHAIN G (1_555) IS COVALENTLY LINKED TO CHAIN H OF ANOTHER ASYMMETRIC UNIT (3_665); AND CHAIN H (1_555) IS COVALENTLY LINKED TO CHAIN G OF ANOTHER ASYMMETRIC UNIT (2_655). THE SELECTION OF RESIDUES FROM THE DNA #5 AND #6 ARE DICTATED BY THEIR PROXIMITY (BASE PAIRING) TO CHAIN E.

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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: 7.67 Å3/Da / Density % sol: 83.97 %
Crystal growTemperature: 293 K / Method: slow cooling / pH: 7
Details: 125 mM magnesium acetate, 50 mM HEPES (pH 7.0) and 10% MPD in a 100 L sitting drop, equilibrated against a 0.5 ml reservoir of 1.4 M ammonium sulphate for two weeks. SLOW COOLING, ...Details: 125 mM magnesium acetate, 50 mM HEPES (pH 7.0) and 10% MPD in a 100 L sitting drop, equilibrated against a 0.5 ml reservoir of 1.4 M ammonium sulphate for two weeks. SLOW COOLING, temperature changed from 363K to 293K.
Temp details: slow colling from 90C to 20C

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
11001
21
Diffraction source
SourceSiteBeamlineIDWavelength (Å)
SYNCHROTRONNSLS X6A11.1
SYNCHROTRONNSLS X2521
Radiation
IDProtocolMonochromatic (M) / Laue (L)Scattering typeWavelength-ID
1SINGLE WAVELENGTHMx-ray1
2x-ray1
Radiation wavelength
IDWavelength (Å)Relative weight
11.11
211
ReflectionResolution: 5.03→34.12 Å / Num. all: 3237 / Num. obs: 3129 / % possible obs: 85.1 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0

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Processing

Software
NameVersionClassification
ADSCQuantumdata collection
PHENIX(phenix.automr)model building
PHENIX(phenix.refine)refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 5.03→34.118 Å / SU ML: 0.49 / σ(F): 0.17 / Phase error: 39.12 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2288 290 10.58 %
Rwork0.1907 --
obs0.1949 2742 84.94 %
all-3237 -
Solvent computationShrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 134.494 Å2 / ksol: 0.268 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-37.29 Å2-0 Å20 Å2
2--37.29 Å20 Å2
3---263.2329 Å2
Refinement stepCycle: LAST / Resolution: 5.03→34.118 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms0 1710 0 0 1710
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0052116
X-RAY DIFFRACTIONf_angle_d1.262934
X-RAY DIFFRACTIONf_dihedral_angle_d33.054812
X-RAY DIFFRACTIONf_chiral_restr0.055332
X-RAY DIFFRACTIONf_plane_restr0.00384
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
5.0302-6.33090.3471300.31431117X-RAY DIFFRACTION78
6.3309-34.1190.20191600.15961335X-RAY DIFFRACTION92
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)
11.87-2.04590.83072.435-0.70510.568-1.437-0.9839-1.22550.587-0.64941.81180.4885-1.05071.27612.31730.12360.31444.09841.39845.2406-33.51340.14840.8518
20.05940.22030.11540.96750.20890.68460.03260.06420.53111.0751-0.34191.85380.2206-0.6055-1.44952.2206-0.34761.36132.6551.41484.045-24.852411.88482.1269
39.68278.87950.14528.15720.13120.003-2.8732-0.1524-0.2043-1.0659-0.0466-2.9908-1.5862-1.60260.94543.220.3622-0.72653.11161.15863.3692-7.84527.03140.4809
43.2651-1.257-0.89350.71520.22630.2908-0.67150.1973-0.31010.87730.59071.00442.6383-0.02660.15443.0462-0.5398-0.80331.27460.30462.8172-1.281214.8429-14.2893
50.14720.1906-0.47730.63710.07363.10960.05220.65390.12020.3875-0.15341.6631-1.8708-1.5263-0.10673.4852-0.6653-0.14571.6185-0.4762.868512.134425.0374-16.842
61.0807-1.19773.63871.2909-3.95922.00810.2411-0.762-2.4101-0.71143.4215-0.55450.5087-1.22563.51611.60730.02681.12461.8070.42233.7795-7.143612.1248-6.8464
70.53790.85991.16141.37811.86412.5449-0.24630.603-0.6537-2.2512.2683-3.708-0.11110.7433-1.40741.80140.32970.62361.8944-0.02693.2094-25.20315.00255.86
85.050.72340.25482.6485-0.02341.19561.67480.1385-0.1909-0.8728-0.36280.01890.57990.7079-0.82552.44890.78430.41064.19211.41872.31999.831928.9862-27.901
90.3327-0.04570.10780.0121-0.15281.4093-0.00690.2176-0.33680.5886-0.24060.20810.5584-0.3009-0.73922.0005-1.77650.40352.5050.76353.881110.40517.147-17.7671
100.08920.08320.330.07280.31431.30861.2170.27211.7092-1.06330.3733-1.3286-2.0884-0.042-0.63012.08170.44192.13581.9869-0.23565.30819.472930.0937-29.7356
111.02181.5086-0.69733.9856-0.96510.47790.12190.27820.14630.4816-0.03142.1525-0.3295-0.4639-0.37551.3277-0.73151.39542.94460.16673.016928.104442.4421-28.1829
120.13440.19930.04540.32510.20860.5069-0.30940.207-0.2545-0.11630.0199-0.4477-0.1647-0.0488-0.94282.5938-1.80050.9361.5445-1.23461.573345.089137.6194-30.5112
130.75940.33860.26360.24060.04840.11220.51430.56350.07270.6273-0.52880.20890.9589-0.66160.1031.6094-0.1420.26372.3787-0.27360.690350.873143.3587-44.9699
141.39660.2080.40740.6883-0.07590.1297-0.41091.0609-0.1376-0.44250.0248-0.25550.16061.1046-0.16332.4587-0.12231.94333.11010.79311.196263.179654.5963-46.5048
156.8265-1.66330.74995.52073.78283.69431.98820.92090.7469-1.620.9839-0.24370.38580.42237.10731.2827-0.0410.19561.66760.76170.644945.650942.7508-37.7734
160.00410.0314-0.04860.6909-1.15531.93271.3991.65070.06070.6194-0.1864-0.4264-0.00750.71381.76321.19710.34081.13172.5507-0.70743.597827.510735.3372-24.772
170.07440.1846-0.25930.6743-1.00781.49630.44510.62771.0798-0.1605-0.2930.134-0.7774-0.2424-0.94992.21830.06971.78923.9350.57932.931463.324659.6197-57.4135
180.93540.528-0.03420.45930.57322.2450.45240.91770.5013-0.0002-0.4502-0.13560.90280.6774-0.01361.65060.40081.79412.5852-0.96782.210163.330447.1875-47.7037
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain A and resid 101:104)
2X-RAY DIFFRACTION2(chain A and resid 105:108)
3X-RAY DIFFRACTION3(chain A and resid 109:112)
4X-RAY DIFFRACTION4(chain A and resid 113:117)
5X-RAY DIFFRACTION5(chain A and resid 118:121)
6X-RAY DIFFRACTION6(chain B and resid 119:125)
7X-RAY DIFFRACTION7(chain C and resid 109:114)
8X-RAY DIFFRACTION8(chain D and resid 101:104)
9X-RAY DIFFRACTION9(chain D and resid 105:108)
10X-RAY DIFFRACTION10(chain E and resid 101:104)
11X-RAY DIFFRACTION11(chain E and resid 105:108)
12X-RAY DIFFRACTION12(chain E and resid 109:112)
13X-RAY DIFFRACTION13(chain E and resid 113:116)
14X-RAY DIFFRACTION14(chain E and resid 117:121)
15X-RAY DIFFRACTION15(chain F and resid 119:125)
16X-RAY DIFFRACTION16(chain G and resid 109:114)
17X-RAY DIFFRACTION17(chain H and resid 101:104)
18X-RAY DIFFRACTION18(chain H and resid 105:108)

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