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- PDB-1zev: Crystal Structure of a Pathogenic RNA: CUG Repeats -

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Basic information

Entry
Database: PDB / ID: 1zev
TitleCrystal Structure of a Pathogenic RNA: CUG Repeats
Components5'-R(*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*G)-3'
KeywordsRNA / UU mismatches / triplet repeats / causitive agent of myotonic dystrophy type I
Function / homologyRNA / RNA (> 10)
Function and homology information
MethodX-RAY DIFFRACTION / SYNCHROTRON / MAD / Resolution: 1.58 Å
AuthorsMooers, B.H. / Logue, J.S. / Berglund, J.A.
CitationJournal: Proc.Natl.Acad.Sci.Usa / Year: 2005
Title: The structural basis of myotonic dystrophy from the crystal structure of CUG repeats.
Authors: Mooers, B.H. / Logue, J.S. / Berglund, J.A.
History
DepositionApr 19, 2005Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 25, 2005Provider: repository / Type: Initial release
Revision 1.1Apr 30, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.3Feb 14, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_special_symmetry
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Remark 7 TLS DETAILS NUMBER OF TLS GROUPS : 18 TLS GROUP : 19 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C ... TLS DETAILS NUMBER OF TLS GROUPS : 18 TLS GROUP : 19 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 1 A 1 RESIDUE RANGE : B 18 B 18 ORIGIN FOR THE GROUP (A): -8.8200 7.1830 18.5870 T TENSOR T11: -0.0519 T22: -0.0267 T33: 0.0385 T12: 0.0394 T13: -0.0319 T23: 0.0779 L TENSOR L11: 14.1366 L22: 11.7182 L33: 4.2157 L12: -1.4888 L13: -6.4616 L23: 1.1182 S TENSOR S11: -0.4483 S12: -1.2562 S13: -0.2132 S21: -0.5346 S22: 0.7290 S23: 0.6125 S31: -0.0260 S32: 0.5428 S33: -0.2808 TLS GROUP : 20 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 2 A 2 RESIDUE RANGE : B 17 B 17 ORIGIN FOR THE GROUP (A): -9.8510 10.0160 16.1620 T TENSOR T11: 0.0618 T22: 0.0150 T33: 0.0336 T12: 0.0005 T13: -0.0092 T23: 0.1532 L TENSOR L11: 15.9283 L22: 27.8775 L33: 9.9726 L12: -11.0879 L13: -9.0205 L23: 14.3390 S TENSOR S11: 0.3958 S12: -0.4326 S13: -0.3760 S21: -0.6098 S22: 0.1489 S23: 0.6202 S31: -0.1389 S32: -0.2975 S33: -0.5447 TLS GROUP : 21 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 3 A 3 RESIDUE RANGE : B 16 B 16 ORIGIN FOR THE GROUP (A): -10.1910 12.9460 13.7150 T TENSOR T11: -0.0179 T22: -0.0258 T33: 0.0665 T12: -0.0341 T13: 0.0043 T23: 0.0581 L TENSOR L11: 8.0179 L22: 4.2885 L33: 13.7466 L12: 1.9119 L13: 2.0030 L23: 2.7726 S TENSOR S11: 0.2204 S12: -0.1382 S13: -0.3021 S21: 0.0477 S22: -0.0126 S23: 0.4627 S31: 0.9454 S32: -0.3193 S33: -0.2078 TLS GROUP : 22 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 4 A 4 RESIDUE RANGE : B 15 B 15 ORIGIN FOR THE GROUP (A): -8.6980 15.8100 11.4540 T TENSOR T11: -0.1034 T22: -0.1096 T33: 0.0163 T12: -0.0867 T13: -0.0150 T23: 0.0586 L TENSOR L11: 14.2712 L22: 9.1272 L33: 13.0762 L12: 8.1245 L13: 8.3756 L23: 4.4191 S TENSOR S11: -0.0699 S12: 0.2076 S13: -0.4628 S21: -0.0698 S22: 0.3285 S23: 0.1541 S31: 0.6432 S32: 0.0607 S33: -0.2587 TLS GROUP : 23 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 5 A 5 RESIDUE RANGE : B 14 B 14 ORIGIN FOR THE GROUP (A): -5.9030 17.0960 8.8580 T TENSOR T11: -0.1003 T22: -0.0312 T33: 0.0165 T12: -0.0099 T13: -0.0097 T23: 0.0419 L TENSOR L11: 10.4040 L22: 0.4045 L33: 2.0592 L12: -0.6052 L13: 2.1545 L23: -0.8971 S TENSOR S11: 0.0810 S12: 0.1737 S13: -0.0476 S21: 0.0359 S22: 0.1777 S23: 0.1903 S31: 0.2348 S32: 0.0430 S33: -0.2587 TLS GROUP : 24 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 6 A 6 RESIDUE RANGE : B 13 B 13 ORIGIN FOR THE GROUP (A): -3.2100 16.9620 5.8750 T TENSOR T11: -0.1161 T22: -0.0992 T33: -0.0105 T12: -0.0165 T13: -0.0078 T23: -0.0219 L TENSOR L11: 2.4593 L22: 5.5141 L33: 3.9213 L12: -3.0189 L13: -1.5248 L23: -0.4479 S TENSOR S11: -0.0587 S12: -0.0207 S13: -0.1416 S21: 0.2278 S22: 0.1527 S23: 0.0541 S31: 0.0852 S32: -0.1081 S33: -0.0940 TLS GROUP : 25 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 7 A 7 RESIDUE RANGE : B 12 B 12 ORIGIN FOR THE GROUP (A): -1.5120 14.7440 3.2050 T TENSOR T11: -0.0158 T22: -0.0849 T33: -0.0189 T12: -0.0105 T13: -0.0475 T23: -0.0454 L TENSOR L11: 7.8751 L22: 6.5666 L33: 3.6804 L12: -6.7783 L13: 2.4894 L23: -3.5984 S TENSOR S11: 0.0417 S12: -0.0303 S13: -0.1646 S21: -0.0313 S22: 0.2035 S23: 0.1687 S31: 0.0968 S32: 0.0260 S33: -0.2452 TLS GROUP : 26 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 8 A 8 RESIDUE RANGE : B 11 B 11 ORIGIN FOR THE GROUP (A): -1.4640 11.9480 0.4300 T TENSOR T11: 0.0450 T22: -0.0649 T33: 0.0035 T12: -0.0415 T13: -0.0712 T23: -0.0422 L TENSOR L11: 4.4328 L22: 13.0940 L33: 12.9403 L12: -2.5463 L13: 0.6691 L23: -12.6048 S TENSOR S11: 0.3532 S12: -0.0516 S13: -0.2391 S21: -0.4567 S22: -0.0446 S23: 0.2498 S31: 1.0755 S32: 0.2924 S33: -0.3085 TLS GROUP : 27 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 9 A 9 RESIDUE RANGE : B 10 B 10 ORIGIN FOR THE GROUP (A): -3.4650 9.2410 -1.7830 T TENSOR T11: 0.0051 T22: -0.0719 T33: 0.0921 T12: -0.0603 T13: -0.0885 T23: -0.0627 L TENSOR L11: 6.9740 L22: 14.3431 L33: 1.2275 L12: -2.9973 L13: 2.5501 L23: -3.0588 S TENSOR S11: 0.3202 S12: 0.1617 S13: -0.6944 S21: 0.4586 S22: 0.3253 S23: -0.0135 S31: 0.2834 S32: 0.3436 S33: -0.6455 TLS GROUP : 28 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 10 A 10 RESIDUE RANGE : B 9 B 9 ORIGIN FOR THE GROUP (A): -6.1240 7.6550 -4.1420 T TENSOR T11: -0.0803 T22: 0.0836 T33: 0.0494 T12: -0.0595 T13: -0.1002 T23: 0.0253 L TENSOR L11: 7.1459 L22: 9.2674 L33: 0.9937 L12: 0.0008 L13: 1.4810 L23: 2.5229 S TENSOR S11: 0.3680 S12: -0.1839 S13: -0.6079 S21: 0.3513 S22: -0.2671 S23: -0.3854 S31: -0.3182 S32: 0.5033 S33: -0.1009 TLS GROUP : 29 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 11 A 11 RESIDUE RANGE : B 8 B 8 ORIGIN FOR THE GROUP (A): -9.2880 7.5890 -6.5580 T TENSOR T11: -0.1326 T22: 0.0042 T33: 0.0594 T12: 0.0242 T13: -0.0717 T23: -0.0629 L TENSOR L11: 7.4564 L22: 11.8118 L33: 3.0967 L12: -3.3750 L13: -0.6497 L23: -2.0931 S TENSOR S11: 0.7084 S12: 0.5031 S13: 0.1893 S21: -0.1568 S22: -0.4749 S23: -0.9273 S31: -0.2426 S32: 0.6932 S33: -0.2335 TLS GROUP : 30 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 12 A 12 RESIDUE RANGE : B 7 B 7 ORIGIN FOR THE GROUP (A): -11.9940 8.9350 -8.9040 T TENSOR T11: -0.1174 T22: -0.0779 T33: 0.0132 T12: 0.0421 T13: -0.0327 T23: -0.0281 L TENSOR L11: 1.4856 L22: 12.4331 L33: 0.6545 L12: 0.0722 L13: -0.4493 L23: 0.5355 S TENSOR S11: -0.0167 S12: -0.1062 S13: -0.0815 S21: 0.4470 S22: 0.3990 S23: 0.1298 S31: -0.0564 S32: 0.1336 S33: -0.3823 TLS GROUP : 31 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 13 A 13 RESIDUE RANGE : B 6 B 6 ORIGIN FOR THE GROUP (A): -13.1080 11.3590 -12.0290 T TENSOR T11: -0.1811 T22: -0.1171 T33: -0.0058 T12: -0.0654 T13: 0.0121 T23: -0.0111 L TENSOR L11: 5.8744 L22: 5.7272 L33: 3.3770 L12: -0.7151 L13: 1.4720 L23: 2.8566 S TENSOR S11: 0.2693 S12: -0.0225 S13: -0.0459 S21: 0.5660 S22: -0.0530 S23: 0.0215 S31: 0.2608 S32: -0.2357 S33: -0.2163 TLS GROUP : 32 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 14 A 14 RESIDUE RANGE : B 5 B 5 ORIGIN FOR THE GROUP (A): -11.6110 13.7960 -14.6430 T TENSOR T11: 0.0377 T22: 0.0045 T33: 0.0462 T12: -0.0653 T13: -0.0615 T23: 0.0191 L TENSOR L11: 23.2118 L22: 24.3718 L33: 6.2589 L12: 22.3271 L13: 11.1429 L23: 12.3412 S TENSOR S11: 0.2578 S12: 0.5855 S13: -0.0770 S21: 0.9721 S22: 0.1334 S23: 0.4012 S31: 0.3259 S32: 1.0778 S33: -0.3912 TLS GROUP : 33 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 15 A 15 RESIDUE RANGE : B 4 B 4 ORIGIN FOR THE GROUP (A): -9.4020 16.0510 -17.2890 T TENSOR T11: -0.1586 T22: -0.1379 T33: -0.0735 T12: 0.0012 T13: 0.0218 T23: 0.0441 L TENSOR L11: 18.4991 L22: 9.4699 L33: 7.8384 L12: 9.9666 L13: 9.9360 L23: 6.1890 S TENSOR S11: 0.3094 S12: 0.7188 S13: -0.2308 S21: 0.4228 S22: -0.0059 S23: -0.0318 S31: 0.4375 S32: 0.7723 S33: -0.3035 TLS GROUP : 34 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 16 A 16 RESIDUE RANGE : B 3 B 3 ORIGIN FOR THE GROUP (A): -6.1200 17.5310 -19.9960 T TENSOR T11: -0.1111 T22: -0.0378 T33: -0.0072 T12: 0.0165 T13: 0.0025 T23: 0.0168 L TENSOR L11: 31.0036 L22: 0.2921 L33: 1.0800 L12: 2.0370 L13: 5.7447 L23: 0.3278 S TENSOR S11: 0.0224 S12: 0.2153 S13: -0.2586 S21: -0.0283 S22: 0.2254 S23: -0.0834 S31: 0.4199 S32: -0.0954 S33: -0.2478 TLS GROUP : 35 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 17 A 17 RESIDUE RANGE : B 2 B 2 ORIGIN FOR THE GROUP (A): -3.3970 16.9530 -23.2680 T TENSOR T11: -0.0772 T22: 0.0305 T33: 0.0662 T12: 0.0132 T13: 0.0301 T23: 0.0003 L TENSOR L11: 6.1503 L22: 4.8385 L33: 0.4192 L12: -2.6607 L13: -1.6028 L23: 0.7660 S TENSOR S11: -0.2331 S12: -0.0752 S13: 0.6094 S21: 0.1883 S22: 0.5087 S23: -0.4581 S31: 0.1606 S32: -0.5986 S33: -0.2756 TLS GROUP : 36 NUMBER OF COMPONENTS GROUP : 2 COMPONENTS C SSSEQI TO C SSSEQI RESIDUE RANGE : A 18 A 18 RESIDUE RANGE : B 1 B 1 ORIGIN FOR THE GROUP (A): -2.1650 15.3180 -26.1940 T TENSOR T11: -0.0191 T22: -0.0692 T33: 0.0706 T12: -0.0071 T13: -0.0324 T23: -0.0525 L TENSOR L11: 5.0650 L22: 1.0127 L33: 4.7334 L12: 1.6469 L13: -2.7360 L23: -2.1360 S TENSOR S11: 0.3081 S12: -0.0535 S13: 0.3060 S21: -0.5620 S22: 0.1701 S23: 0.0099 S31: 0.1114 S32: -0.2038 S33: -0.4782

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 5'-R(*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*G)-3'
B: 5'-R(*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*G)-3'


Theoretical massNumber of molelcules
Total (without water)11,3892
Polymers11,3892
Non-polymers00
Water73941
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)39.102, 39.102, 141.277
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number146
Space group name H-MH3
Number of models2
Components on special symmetry positions
IDModelComponents
11A-35-

HOH

21B-23-

HOH

31B-25-

HOH

41B-31-

HOH

52A-110-

HOH

62A-113-

HOH

72A-124-

HOH

82A-127-

HOH

92A-134-

HOH

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Components

#1: RNA chain 5'-R(*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*GP*CP*UP*G)-3'


Mass: 5694.363 Da / Num. of mol.: 2 / Source method: obtained synthetically
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 41 / 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: 2

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Sample preparation

CrystalDensity Matthews: 1.81 Å3/Da / Density % sol: 52.6 %
Description: DETERMINED BY MODEL BUILDING IN MAD MAP BUT REFINED AGAINST ONLY THE NATIVE DATA.
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7
Details: MOPS, NaCl, MgCL2, MPD, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Components of the solutions
IDNameCrystal-IDSol-ID
1MOPS11
2NaCl11
3MgCL211
4MPD11
5H2O11
6NaCl12
7MgCL212
8MPD12
9H2O12

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
11001
21001
1,21
Diffraction source
SourceSiteBeamlineIDWavelengthWavelength (Å)
SYNCHROTRONALS 8.2.110.886
SYNCHROTRONALS 8.2.220.9198, 0.9204, 0.8856
Detector
TypeIDDetectorDate
ADSC QUANTUM 41CCDJul 25, 2004
ADSC QUANTUM 42CCDApr 5, 2004
Radiation
IDProtocolMonochromatic (M) / Laue (L)Scattering typeWavelength-ID
1SINGLE WAVELENGTHMx-ray1
2MADMx-ray2
Radiation wavelength
IDWavelength (Å)Relative weight
10.8861
20.91981
30.92041
40.88561
ReflectionResolution: 1.58→19.55 Å / Num. obs: 11050 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 6.2 % / Biso Wilson estimate: 23.5 Å2 / Rsym value: 0.051 / Net I/σ(I): 40.5
Reflection shellResolution: 1.58→1.62 Å / Redundancy: 5.1 % / Mean I/σ(I) obs: 5.1 / Rsym value: 0.365 / % possible all: 99.9

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Processing

Software
NameVersionClassification
REFMAC5.2.0005refinement
Blu-Icedata collection
SCALEPACKdata scaling
SHELXDphasing
RefinementMethod to determine structure: MAD / Resolution: 1.58→19.55 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.956 / SU B: 8.17 / SU ML: 0.14 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.236 / ESU R Free: 0.182 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS BUT WERE NOT ADDED TO COORDINATES. THERE ARE TWO OVERLAPPED DUPLEXES IN THE ASU, EACH WITH AN OCCUPANCY OF O.5. REMARK 3 CONTAINS TLS ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS BUT WERE NOT ADDED TO COORDINATES. THERE ARE TWO OVERLAPPED DUPLEXES IN THE ASU, EACH WITH AN OCCUPANCY OF O.5. REMARK 3 CONTAINS TLS DETAILS FOR MODEL 1 IN THE COORDINATES, REMARK 7 CONTAINS TLS DETAILS FOR MODEL 2 IN THE COORDINATES.
RfactorNum. reflection% reflectionSelection details
Rfree0.279 1085 9.8 %RANDOM
Rwork0.218 ---
obs0.224 9965 100 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 28.437 Å2
Baniso -1Baniso -2Baniso -3
1-0.57 Å20.29 Å20 Å2
2--0.57 Å20 Å2
3----0.86 Å2
Refinement stepCycle: LAST / Resolution: 1.58→19.55 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms0 750 0 41 791
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.0211664
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg2.0632584
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg
X-RAY DIFFRACTIONr_dihedral_angle_2_deg
X-RAY DIFFRACTIONr_dihedral_angle_3_deg
X-RAY DIFFRACTIONr_dihedral_angle_4_deg
X-RAY DIFFRACTIONr_chiral_restr0.0820.2356
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.02720
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.2120.5221
X-RAY DIFFRACTIONr_nbd_other0.2120.5443
X-RAY DIFFRACTIONr_nbtor_refined0.3150.5576
X-RAY DIFFRACTIONr_nbtor_other0.0650.5313
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.3580.536
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1320.1512
X-RAY DIFFRACTIONr_symmetry_vdw_other0.1740.28
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.3110.528
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it
X-RAY DIFFRACTIONr_scbond_it1.55632308
X-RAY DIFFRACTIONr_scangle_it1.8954.52584
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.58→1.62 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.346 77 -
Rwork0.229 753 -
obs--100 %
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)
10.0853-0.6834-0.25826.23581.9160.81160.278-0.42680.11550.3089-0.05930.04140.1959-0.3656-0.21860.0174-0.05760.0346-0.01090.04190.044-5.12717.14337.871
23.22840.8538-3.943711.24570.55285.0486-0.2607-0.72120.40780.60060.3722-0.36320.066-1.0109-0.11140.07160.04020.0484-0.0121-0.0780.0653-3.2116.68835.127
38.6496-11.97032.898721.9246-7.15763.2549-0.0416-0.04930.19810.03620.21620.0748-0.0781-0.4224-0.1745-0.14350.0314-0.0156-0.2058-0.0217-0.0115-1.25714.67732.076
43.38152.78960.747744.8823-17.66778.0168-0.3288-0.08990.1030.49670.56730.4785-0.3803-1.07-0.2385-0.12440.0176-0.0014-0.1632-0.0565-0.0697-0.94911.17329.134
54.32279.5071-2.327521.6477-4.88431.56570.3604-0.11510.06370.0135-0.21710.38890.0523-0.0361-0.1433-0.0674-0.0474-0.0152-0.22030.0168-0.0362-1.4527.89426.494
60.1256-0.5517-0.0042.4735-0.47995.00360.2710.4166-0.3937-0.00140.0456-0.14270.4899-0.1734-0.3166-0.0103-0.0037-0.0423-0.2121-0.00890.0307-2.9535.59523.842
715.02746.6071-2.60025.8902-2.49721.0640.05340.4135-0.6314-0.07610.115-0.1289-0.1419-0.1736-0.1684-0.12090.0347-0.0001-0.06830.0087-0.0044-5.8055.30820.823
821.5328-10.8356-11.94816.05917.44557.00750.0127-0.43830.0869-0.15430.30920.6183-0.9698-0.0247-0.32190.02180.0451-0.03930.2170.07410.0045-8.5176.83218.411
910.73-0.16752.11892.0198-2.132.59820.1201-0.0288-0.13810.51220.61530.33240.20770.1005-0.73540.19640.0459-0.04530.00860.09780.0985-10.0769.70716.091
107.87622.12244.760112.69722.06382.92720.6257-0.1859-0.28980.26240.06540.80430.408-0.241-0.69110.1645-0.12990.0079-0.06530.09480.1345-10.03813.0413.914
1124.108810.70115.122715.559910.786212.2080.1609-0.5703-0.5117-0.229-0.11910.58220.4328-0.7744-0.04170.0211-0.065-0.0054-0.01940.0709-0.0192-8.60116.08411.593
123.572-1.7604-2.87042.00470.79442.6448-0.03670.588-0.17910.09540.3550.3052-0.10110.0445-0.3183-0.03810.00540.0048-0.0450.0683-0.0149-6.07317.4738.791
131.415-0.3091-1.80490.50480.7592.60620.2636-0.0773-0.0205-0.12850.19590.12490.0888-0.1441-0.4596-0.088-0.00410.0006-0.1225-0.00320.0034-3.2316.9595.981
1410.1674-9.1385.92149.0432-6.29144.58040.13880.0262-0.1249-0.25520.07370.21920.2458-0.0769-0.2125-0.01250.025-0.0297-0.0766-0.03130.0089-1.58614.7372.867
155.13990.5073-0.87410.7444-3.06418.1106-0.14310.1596-0.2832-0.13760.2645-0.00330.5095-0.5938-0.1214-0.0348-0.0288-0.0795-0.1569-0.04150.0249-1.25411.4240.263
1614.06246.5339-9.254223.9506-12.36919.2033-0.64630.3203-1.1699-0.92670.8437-0.4620.0893-0.9255-0.19730.0684-0.0325-0.0904-0.0642-0.00290.0559-3.0368.854-1.972
170.922-2.2651.344710.44880.64515.15220.60970.5309-0.2655-0.84350.35960.0129-0.5373-1.0224-0.96920.23790.0137-0.13820.1994-0.05230.0758-5.8487.542-4.498
1831.3412-16.8754-5.546213.25661.80423.79031.28260.284-1.5743-0.2232-0.8458-0.2558-1.1018-1.2678-0.43670.04660.021-0.13880.1193-0.03290.0523-8.3147.221-7.079
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA11
2X-RAY DIFFRACTION1BB1818
3X-RAY DIFFRACTION2AA22
4X-RAY DIFFRACTION2BB1717
5X-RAY DIFFRACTION3AA33
6X-RAY DIFFRACTION3BB1616
7X-RAY DIFFRACTION4AA44
8X-RAY DIFFRACTION4BB1515
9X-RAY DIFFRACTION5AA55
10X-RAY DIFFRACTION5BB1414
11X-RAY DIFFRACTION6AA66
12X-RAY DIFFRACTION6BB1313
13X-RAY DIFFRACTION7AA77
14X-RAY DIFFRACTION7BB1212
15X-RAY DIFFRACTION8AA88
16X-RAY DIFFRACTION8BB1111
17X-RAY DIFFRACTION9AA99
18X-RAY DIFFRACTION9BB1010
19X-RAY DIFFRACTION10AA1010
20X-RAY DIFFRACTION10BB99
21X-RAY DIFFRACTION11AA1111
22X-RAY DIFFRACTION11BB88
23X-RAY DIFFRACTION12AA1212
24X-RAY DIFFRACTION12BB77
25X-RAY DIFFRACTION13AA1313
26X-RAY DIFFRACTION13BB66
27X-RAY DIFFRACTION14AA1414
28X-RAY DIFFRACTION14BB55
29X-RAY DIFFRACTION15AA1515
30X-RAY DIFFRACTION15BB44
31X-RAY DIFFRACTION16AA1616
32X-RAY DIFFRACTION16BB33
33X-RAY DIFFRACTION17AA1717
34X-RAY DIFFRACTION17BB22
35X-RAY DIFFRACTION18AA1818
36X-RAY DIFFRACTION18BB11

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