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- PDB-6dj9: Structure of the USP15 DUSP domain in complex with a high-affinit... -

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Basic information

Entry
Database: PDB / ID: 6dj9
TitleStructure of the USP15 DUSP domain in complex with a high-affinity Ubiquitin Variant (UbV)
Components
  • Ubiquitin Variant UbV 15.D
  • Ubiquitin carboxyl-terminal hydrolase 15
KeywordsSIGNALING PROTEIN / deubiquitination / Ubv / high-affinity / strand-exchange / dimerization
Function / homology
Function and homology information


negative regulation of antifungal innate immune response / regulation of intrinsic apoptotic signaling pathway in response to osmotic stress by p53 class mediator / protein K27-linked deubiquitination / positive regulation of RIG-I signaling pathway / regulation of RNA metabolic process / monoubiquitinated protein deubiquitination / ubiquitin-modified histone reader activity / transforming growth factor beta receptor binding / deubiquitinase activity / K48-linked deubiquitinase activity ...negative regulation of antifungal innate immune response / regulation of intrinsic apoptotic signaling pathway in response to osmotic stress by p53 class mediator / protein K27-linked deubiquitination / positive regulation of RIG-I signaling pathway / regulation of RNA metabolic process / monoubiquitinated protein deubiquitination / ubiquitin-modified histone reader activity / transforming growth factor beta receptor binding / deubiquitinase activity / K48-linked deubiquitinase activity / transcription elongation-coupled chromatin remodeling / SMAD binding / protein deubiquitination / BMP signaling pathway / Downregulation of TGF-beta receptor signaling / transforming growth factor beta receptor signaling pathway / negative regulation of transforming growth factor beta receptor signaling pathway / UCH proteinases / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / Ub-specific processing proteases / nuclear body / cysteine-type endopeptidase activity / mitochondrion / proteolysis / nucleoplasm / identical protein binding / nucleus / cytosol / cytoplasm
Similarity search - Function
DUSP-like / DUSP-like / Ubiquitin-like domain, USP-type / Ubiquitin-like domain / Peptidase C19, ubiquitin-specific peptidase, DUSP domain / DUSP-like superfamily / DUSP domain / DUSP domain profile. / Domain in ubiquitin-specific proteases. / Ubiquitin carboxyl-terminal hydrolase, C-terminal ...DUSP-like / DUSP-like / Ubiquitin-like domain, USP-type / Ubiquitin-like domain / Peptidase C19, ubiquitin-specific peptidase, DUSP domain / DUSP-like superfamily / DUSP domain / DUSP domain profile. / Domain in ubiquitin-specific proteases. / Ubiquitin carboxyl-terminal hydrolase, C-terminal / Ubiquitin-specific protease C-terminal / : / RNA 3'-terminal phosphate cyclase/enolpyruvate transferase, alpha/beta / Ubiquitin specific protease (USP) domain signature 2. / Ubiquitin specific protease (USP) domain signature 1. / Ubiquitin specific protease, conserved site / Peptidase C19, ubiquitin carboxyl-terminal hydrolase / Ubiquitin carboxyl-terminal hydrolase / Ubiquitin specific protease domain / Ubiquitin specific protease (USP) domain profile. / Papain-like cysteine peptidase superfamily / Ubiquitin-like domain superfamily / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Ubiquitin carboxyl-terminal hydrolase 15
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.1 Å
AuthorsSinger, A.U. / Teyra, J. / Boehmelt, G. / Lenter, M. / Sicheri, F. / Sidhu, S.S.
CitationJournal: Structure / Year: 2019
Title: Structural and Functional Characterization of Ubiquitin Variant Inhibitors of USP15.
Authors: Teyra, J. / Singer, A.U. / Schmitges, F.W. / Jaynes, P. / Kit Leng Lui, S. / Polyak, M.J. / Fodil, N. / Krieger, J.R. / Tong, J. / Schwerdtfeger, C. / Brasher, B.B. / Ceccarelli, D.F.J. / ...Authors: Teyra, J. / Singer, A.U. / Schmitges, F.W. / Jaynes, P. / Kit Leng Lui, S. / Polyak, M.J. / Fodil, N. / Krieger, J.R. / Tong, J. / Schwerdtfeger, C. / Brasher, B.B. / Ceccarelli, D.F.J. / Moffat, J. / Sicheri, F. / Moran, M.F. / Gros, P. / Eichhorn, P.J.A. / Lenter, M. / Boehmelt, G. / Sidhu, S.S.
History
DepositionMay 24, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 23, 2019Provider: repository / Type: Initial release
Revision 1.1Feb 13, 2019Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Apr 17, 2019Group: Data collection / Database references / Category: citation / Item: _citation.journal_volume / _citation.page_first
Revision 1.3Oct 11, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Ubiquitin carboxyl-terminal hydrolase 15
B: Ubiquitin carboxyl-terminal hydrolase 15
C: Ubiquitin carboxyl-terminal hydrolase 15
D: Ubiquitin carboxyl-terminal hydrolase 15
E: Ubiquitin carboxyl-terminal hydrolase 15
F: Ubiquitin carboxyl-terminal hydrolase 15
G: Ubiquitin Variant UbV 15.D
H: Ubiquitin Variant UbV 15.D
I: Ubiquitin Variant UbV 15.D
J: Ubiquitin Variant UbV 15.D
K: Ubiquitin Variant UbV 15.D
L: Ubiquitin Variant UbV 15.D


Theoretical massNumber of molelcules
Total (without water)153,00512
Polymers153,00512
Non-polymers00
Water00
1
G: Ubiquitin Variant UbV 15.D
L: Ubiquitin Variant UbV 15.D


Theoretical massNumber of molelcules
Total (without water)19,0272
Polymers19,0272
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3860 Å2
ΔGint-31 kcal/mol
Surface area9870 Å2
MethodPISA
2
H: Ubiquitin Variant UbV 15.D

K: Ubiquitin Variant UbV 15.D


Theoretical massNumber of molelcules
Total (without water)19,0272
Polymers19,0272
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation6_654x-y+1,x,z-1/21
Buried area3930 Å2
ΔGint-32 kcal/mol
Surface area9610 Å2
MethodPISA
3
I: Ubiquitin Variant UbV 15.D
J: Ubiquitin Variant UbV 15.D


Theoretical massNumber of molelcules
Total (without water)19,0272
Polymers19,0272
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3840 Å2
ΔGint-31 kcal/mol
Surface area9400 Å2
MethodPISA
4
A: Ubiquitin carboxyl-terminal hydrolase 15
D: Ubiquitin carboxyl-terminal hydrolase 15

A: Ubiquitin carboxyl-terminal hydrolase 15
D: Ubiquitin carboxyl-terminal hydrolase 15

A: Ubiquitin carboxyl-terminal hydrolase 15
D: Ubiquitin carboxyl-terminal hydrolase 15


Theoretical massNumber of molelcules
Total (without water)95,9226
Polymers95,9226
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_765-y+2,x-y+1,z1
crystal symmetry operation3_675-x+y+1,-x+2,z1
Buried area12690 Å2
ΔGint-78 kcal/mol
Surface area42550 Å2
MethodPISA
5
B: Ubiquitin carboxyl-terminal hydrolase 15
F: Ubiquitin carboxyl-terminal hydrolase 15

B: Ubiquitin carboxyl-terminal hydrolase 15
F: Ubiquitin carboxyl-terminal hydrolase 15

B: Ubiquitin carboxyl-terminal hydrolase 15
F: Ubiquitin carboxyl-terminal hydrolase 15


Theoretical massNumber of molelcules
Total (without water)95,9226
Polymers95,9226
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_665-y+1,x-y+1,z1
crystal symmetry operation3_565-x+y,-x+1,z1
Buried area11870 Å2
ΔGint-90 kcal/mol
Surface area43750 Å2
MethodPISA
6
C: Ubiquitin carboxyl-terminal hydrolase 15
E: Ubiquitin carboxyl-terminal hydrolase 15

C: Ubiquitin carboxyl-terminal hydrolase 15
E: Ubiquitin carboxyl-terminal hydrolase 15

C: Ubiquitin carboxyl-terminal hydrolase 15
E: Ubiquitin carboxyl-terminal hydrolase 15


Theoretical massNumber of molelcules
Total (without water)95,9226
Polymers95,9226
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_775-y+2,x-y+2,z1
crystal symmetry operation3_575-x+y,-x+2,z1
Buried area11840 Å2
ΔGint-85 kcal/mol
Surface area43800 Å2
MethodPISA
Unit cell
Length a, b, c (Å)152.410, 152.410, 125.461
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number173
Space group name H-MP63
DetailsThe biological assembly from PISA is a dimer of Ubvs -- this is observed by gel filtration (chains HK, GL and IJ). Then in turn we expect the individual USP15 domains to bind to the Ubv dimers, yielding the following tetrameric complexes -- the tetrameric complexes are observed by gel filtration

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Components

#1: Protein
Ubiquitin carboxyl-terminal hydrolase 15 / Deubiquitinating enzyme 15 / Ubiquitin thioesterase 15 / Ubiquitin-specific-processing protease 15 ...Deubiquitinating enzyme 15 / Ubiquitin thioesterase 15 / Ubiquitin-specific-processing protease 15 / Unph-2 / Unph4


Mass: 15987.022 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: USP15, KIAA0529 / Plasmid: pHH0103
Details (production host): expressed as a fusion with an N-terminal 6His affinity TAG, GST and TEV cleavage site
Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9Y4E8, ubiquitinyl hydrolase 1
#2: Protein
Ubiquitin Variant UbV 15.D


Mass: 9513.738 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Details: The following is a variant of ubiquitin selected by phage display to bind to the USP15 N-terminus
Source: (gene. exp.) Homo sapiens (human) / Plasmid: pHH0103
Details (production host): expressed as a fusion with an N-terminal 6His affinity TAG, GST and TEV cleavage site
Production host: Escherichia coli (E. coli) / Strain (production host): BL21

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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: 2.75 Å3/Da / Density % sol: 55.24 % / Description: small 'teardrop' shape
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5
Details: 16% PEG6K, 100 mM Sodium Citrate, pH 5.0, 100 mM MgCl2, cryoprotected in 20% PEG6K, 100 mM Sodium Citrate, pH 5.0, 100 mM MgCl2, 30% ethylene glycol
Temp details: room temperature

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.97918 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 23, 2017 / Details: mirrors
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.93→90.935 Å / Num. obs: 69830 / % possible obs: 100 % / Redundancy: 5.3 % / Biso Wilson estimate: 90.34 Å2 / Rmerge(I) obs: 0.102 / Rpim(I) all: 0.049 / Rrim(I) all: 0.113 / Net I/σ(I): 8.8
Reflection shellResolution: 2.93→3.09 Å / Redundancy: 5.4 % / Rmerge(I) obs: 1.463 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 10150 / Rpim(I) all: 0.694 / Rrim(I) all: 1.621 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX(1.13_2998: ???)refinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB 4A3O

4a3o


Resolution: 3.1→90.935 Å / SU ML: 0 / Cross valid method: FREE R-VALUE / σ(F): 269.39 / Phase error: 31.61
Details: In the collection statistics there were 69830 unique reflections, versus 30123 reflections in refinement. This is because data was processed (Scala) as P3, but Phaser identified the optimal ...Details: In the collection statistics there were 69830 unique reflections, versus 30123 reflections in refinement. This is because data was processed (Scala) as P3, but Phaser identified the optimal solution in P63, which was what the structure was refined as.
RfactorNum. reflection% reflection
Rfree0.2672 2200 7.3 %
Rwork0.2533 --
obs0.2548 30123 99.98 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 3.1→90.935 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9737 0 0 0 9737
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0039972
X-RAY DIFFRACTIONf_angle_d0.6513497
X-RAY DIFFRACTIONf_dihedral_angle_d7.916381
X-RAY DIFFRACTIONf_chiral_restr0.0441469
X-RAY DIFFRACTIONf_plane_restr0.0051712
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.1003-3.16770.37731410.33761738X-RAY DIFFRACTION92
3.1677-3.24130.36011340.33511737X-RAY DIFFRACTION93
3.2413-3.32240.28341360.31691729X-RAY DIFFRACTION93
3.3224-3.41210.30191380.32331742X-RAY DIFFRACTION93
3.4121-3.51250.34131350.30991723X-RAY DIFFRACTION93
3.5125-3.62580.31081370.30091736X-RAY DIFFRACTION93
3.6258-3.75520.33521370.30471736X-RAY DIFFRACTION93
3.7552-3.90540.31591360.28081744X-RAY DIFFRACTION93
3.9054-4.0830.25761370.26111732X-RAY DIFFRACTION93
4.083-4.2980.27221380.25641744X-RAY DIFFRACTION93
4.298-4.56690.22351370.22151748X-RAY DIFFRACTION93
4.5669-4.91880.21121370.22551740X-RAY DIFFRACTION93
4.9188-5.41250.26131380.22911751X-RAY DIFFRACTION93
5.4125-6.19280.26491370.25011742X-RAY DIFFRACTION93
6.1928-7.79140.24171390.23751761X-RAY DIFFRACTION93
7.7914-38.10540.24481420.21631798X-RAY DIFFRACTION93
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)
16.9540.19821.4844.4014-0.96082.4282-0.2601-0.75571.05630.2612-0.3180.9975-0.61820.32930.58670.9308-0.0275-0.15821.4624-0.48651.889644.6947129.0994-6.0548
28.31972.4424-0.32082.3618-1.6415.11150.0599-1.8984-0.1503-0.1383-0.6365-1.01910.26221.12210.56350.62990.1435-0.17540.860.07941.142450.2001137.4801-14.28
38.5464-2.3949-2.613.89783.14539.4772-0.20270.8052-0.8268-0.4774-0.8428-1.53650.7522.10920.9720.88840.18910.37080.9440.27551.19462.0106129.3161-26.6515
47.58070.33990.69475.7591.81668.29-0.13140.4915-0.3327-1.6094-1.40510.11440.12640.36031.0070.84230.13060.14460.57920.14830.669442.62133.7268-22.3745
56.1154-0.35840.5326.44961.71517.2946-1.0382-1.30370.02010.17850.9248-0.4667-0.8868-0.47930.21870.79920.1293-0.20130.8543-0.04280.763237.5862140.6928-15.5842
60.5029-0.7899-0.77622.29361.39661.2636-0.29730.2853-0.6044-0.78290.44680.1170.28770.41920.14172.4033-0.30390.7540.7694-0.10550.468737.5315124.1048-32.376
73.9962-0.48520.14840.4944-0.8122.5619-0.17180.7609-1.5423-0.0348-0.28340.44260.2629-0.0815-0.161.25570.24080.49920.6402-0.62071.96243.5548129.7685-36.8203
82.49720.2371-0.14450.3103-0.67052.07290.0097-0.2574-1.3425-0.71470.29980.1798-0.40560.1891-0.0631.63950.24510.30430.60670.03941.130748.2989129.8755-23.2515
98.8719-2.1405-1.54370.73640.08584.299-0.65540.0662-2.15740.1925-0.2984-0.78731.3565-0.27720.8241.37650.04120.27190.42780.07521.22347.3565124.7327-25.8434
104.6142-2.0078-2.82373.84930.69131.8348-1.3726-0.1193-1.7168-0.8817-0.477-2.38351.06940.50211.52031.19120.0140.19581.04130.53471.283381.9331142.6494-46.6862
116.13893.44643.79833.04853.10433.2331-0.3859-0.8753-0.24341.16480.03490.52010.74-1.77520.37080.77810.00090.10341.0190.12440.959517.6728108.0443-10.5452
122.23541.56363.36751.37982.13296.4660.8626-0.91230.55850.3322-0.36950.2450.8634-1.1835-0.26731.1517-0.1958-0.02480.95720.0041.18656.475598.8063-22.9892
132.29010.8963.02540.72140.57774.5396-0.0221-0.22161.3356-0.2782-0.34480.25180.0575-0.48690.47880.54440.00530.06231.2502-0.12691.069120.5457112.979-19.4548
143.35330.80673.01940.50231.26313.9228-0.39830.40530.7151-0.20790.25470.564-0.30560.14590.820.89380.16450.03070.9352-0.05730.766529.358118.5379-12.3523
151.61680.2508-1.94645.86211.04622.7933-1.11160.16311.4513-1.21710.42330.272-0.927-1.24260.370.91550.2358-0.45931.04850.2741.443414.5869117.2682-28.7946
165.6645-2.60124.03856.7883-2.64884.3206-0.3034-1.78160.95380.80191.06281.6342-0.6923-1.3093-0.36060.54750.07950.20691.1757-0.21731.17359.9469114.3901-17.976
170.31390.1632-0.35490.0845-0.22320.5612-0.30170.05490.71160.0274-0.10850.47850.0576-0.55630.12810.6981-0.1526-0.14641.17270.10021.27414.554102.2283-32.1495
182.4256-2.2261-1.05323.12212.4412.4182-0.5219-0.4711-0.67850.1417-0.10410.82670.52480.97160.62461.14680.16570.17641.1478-0.09521.03367.823670.2128-45.0203
193.6977-0.2873-0.82688.0958-6.44977.8557-0.17410.1228-1.0026-0.11310.5350.9171-0.4683-0.2752-0.1520.61620.0399-0.0260.7274-0.17631.31977.1502155.9372-15.4032
206.26830.5372-2.91180.1538-0.94138.4121-0.7029-0.1275-1.2490.3083-0.5488-1.01150.0317-0.37151.30580.7175-0.2615-0.05381.30260.25290.958913.5746147.794-20.785
213.1011.844-1.09122.6767-0.69262.24110.16990.01461.22350.81040.03150.27780.41121.2805-0.03940.56220.13550.22051.2169-0.01271.280511.2079138.8748-14.7136
226.6656.7004-4.83788.27-2.14158.4233-0.2445-0.8219-2.35210.0923-1.69891.1044-0.66613.56071.89280.8824-0.18850.30761.6455-0.30561.694923.5867150.4171-31.8814
236.0362-1.41473.03765.1430.07151.6602-0.19940.3882-0.0371-3.42010.1904-1.955-1.14491.8846-0.17311.2772-0.21830.54560.8966-0.07541.214612.906150.6984-34.944
244.1785-2.522-4.01375.1579-2.33089.9170.7578-0.5731.06561.43340.4091-0.2235-0.6487-0.0533-1.04770.8447-0.2440.08120.6602-0.10851.198114.9604155.5502-17.8385
251.9758-1.47850.61733.2153-2.39551.69650.5462-0.58320.3866-0.1885-0.6638-0.3539-0.62310.8147-0.13560.7372-0.2088-0.02321.28140.19131.1118.5981157.5691-25.5633
266.12175.57740.69856.6013-1.01067.1853-0.44920.4740.6687-1.40591.9522.6062-0.7791-1.3158-1.19060.9914-0.02610.07351.24710.79631.9998-6.4986171.8742-43.8159
271.1143-0.2183-0.56830.30730.21280.61580.18970.2716-0.02750.25670.2828-0.42140.25930.7018-0.30411.3955-0.245-0.34662.708-1.97222.0821-22.1371179.0322-45.2562
284.61686.056.15149.31497.80658.2311-0.69180.1718-0.5217-0.127-0.4225-0.2996-0.56350.87361.06790.98560.1760.13980.90570.39831.092450.8771126.621-71.4052
293.58582.51963.14111.8382.35116.303-1.02140.370.7304-0.1716-0.05280.491-0.4218-0.53131.09470.92890.1231-0.04660.7958-0.08541.08546.7723126.8729-62.7705
301.60711.84920.00743.02231.60212.9725-0.01310.58240.95780.3052-0.0657-0.2509-1.1246-1.4902-0.28592.20141.21521.38280.9004-0.07672.102534.7882131.719-66.5434
319.70131.83121.23741.8131.22789.89430.4170.10711.49320.9866-0.9074-0.1135-1.67490.13290.75161.29890.10640.10760.5880.23581.237548.327133.896-55.3531
322.232-0.0377-2.20044.7551.37022.5270.33510.49351.40240.0885-1.0832-0.2381-1.2596-0.05130.79971.1308-0.3055-0.35071.02770.31141.119550.8231138.3587-58.4278
338.4931-4.87690.16796.6735-1.35466.2076-0.3981-1.6599-0.28560.66880.403-0.30970.51360.34740.05750.7976-0.0741-0.04490.6050.1560.737184.3354119.1174-37.1746
344.14184.07490.74219.2621-0.12576.462-3.01721.07260.54-1.23641.40340.37460.7821-0.12611.57351.3141-0.18270.24150.6629-0.13861.462318.5126154.2135-72.1828
357.19731.0729-7.23181.9977-0.60267.44692.1273-2.26490.80190.5405-1.0411-1.0132-0.5160.1446-1.19280.8109-0.10450.10531.6825-0.16191.90858.8623162.0924-58.4837
364.24430.9642-1.7154.7308-1.68412.23730.06151.1614-0.7410.7507-1.3062-0.8273-0.39770.23921.11390.8373-0.2884-0.27932.1911-0.16451.238119.0648147.7381-59.5812
370.9666-1.527-1.23122.55311.56234.157-0.48450.14141.1391-0.1683-0.25290.4804-0.12290.7140.44260.7849-0.179-0.07981.41650.13451.257929.6253149.1665-67.7714
385.9663-1.9226-2.80511.60740.60921.4628-0.8510.74150.34460.67570.35231.3360.3540.22280.3590.5849-0.0784-0.01850.92540.40062.579617.8764140.206-59.9565
391.6067-1.05041.00543.06121.39692.3915-1.1238-0.558-0.02220.29770.12810.45131.2328-0.73910.8832.0625-0.31931.60881.4065-1.42912.974412.1676141.4568-44.6576
409.77-6.34825.3728.1936-2.01373.50480.94381.1408-1.9015-0.6685-0.32331.2764-0.73150.9461-0.56780.7471-0.0318-0.20021.4512-0.10930.648619.7481150.646-48.2903
412.89660.377-2.47715.55650.25455.9208-0.28630.4401-0.5446-0.1735-0.08582.40440.364-0.8190.32760.7301-0.0474-0.04491.6536-0.52171.490410.7707151.3114-60.8053
421.6529-0.0623-2.05713.6257-1.18842.9817-1.27390.9487-0.958-1.3794-0.50442.00132.6017-1.32741.26312.4499-0.7030.00021.6547-0.38741.308710.4607140.5647-63.0503
430.50090.28181.57435.5417-0.20324.9593-0.75161.1878-0.66161.0762-0.6163-0.5724-0.02220.13581.30581.00170.1053-0.11711.13-0.51921.91114.601155.0998-49.1649
445.4222-0.5931.06470.9682-2.08474.49140.221-0.0046-1.91610.9405-0.60982.23170.4739-1.17660.73720.9613-0.30190.72341.2829-0.52991.76317.2064177.2578-36.131
456.82392.10451.7135.88796.11796.4593-0.02290.40870.3149-0.2143-0.93712.0065-0.3435-0.86861.47010.9652-0.0654-0.18351.2782-0.1990.81266.0864193.1945-34.7841
460.062-0.11030.33549.17480.79976.4402-0.31920.33550.4521-0.60760.11711.27690.37810.8003-0.13540.55070.1260.04510.9030.11211.45111.7289113.8204-72.1542
470.5675-0.33240.68493.9215-0.56661.7423-0.0958-0.1450.31531.45180.40261.21721.25950.3986-0.46241.88180.20620.57740.67090.08781.65369.0333102.0216-56.9903
484.7336-2.03890.96552.89540.83456.2569-0.80060.48961.0330.7162-1.1541-0.15430.91760.83311.30610.63870.08530.18870.68740.15651.247415.2417118.8308-59.7471
490.097-0.55160.11353.8143-0.46898.91420.02830.4965-0.0913-0.0717-0.91430.6011-0.6101-0.30910.84540.57580.2275-0.0250.97910.09771.23337.3415126.3394-67.3784
503.1199-1.08432.25014.6471-4.89949.01270.22010.8816-0.55650.3789-1.0072-0.2079-0.83682.44570.66920.3245-0.1470.00330.97550.00432.259723.5888121.6165-57.2709
515.5771-3.8945-4.16142.82313.10173.51810.3644-0.6353-0.4520.819-1.5622-2.73080.06211.45260.83010.7899-0.1049-0.14221.00880.66391.697816.8725116.1086-45.3193
523.20422.1127-1.00331.5972-0.12612.44840.83180.6021-0.8785-1.0489-0.2628-1.936-0.60750.3758-0.19531.00060.29610.65261.13390.34861.61417.3553110.7411-62.4421
538.76685.39231.14573.36161.11694.0518-1.05782.40611.50490.5819-0.6365-0.5793-0.12430.23391.43720.8142-0.3214-0.33011.15580.4451.828628.1752112.9417-58.0949
546.9224.1563-5.90462.5679-3.64965.0845-1.14660.3832-0.3993-1.1480.49720.3760.2158-0.48180.50941.5844-0.119-0.11080.6240.08281.36398.448698.2976-43.7075
559.8377-1.2737-3.10352.2289-2.07814.2621-0.6226-0.3279-1.2090.50150.0696-0.2442-0.63-0.19070.37391.12890.10790.17281.1986-0.06130.9212-16.131386.3473-34.4318
564.71192.13241.2844.14493.63358.524-0.12390.008-1.11070.99781.01780.9583-0.82561.3182-0.90410.91650.4012-0.10211.03390.12180.796837.154112.55340.537
571.906-2.1191.00855.50232.94566.1049-0.34352.9965-0.3781-2.0494-1.4194-1.0387-0.32170.21010.14662.0940.40011.34792.0043-0.09381.177441.6418107.7939-27.1133
584.61640.67751.29813.0445-3.83565.8530.71090.97-0.3562-0.3393-1.0726-1.52320.3211.97390.60170.6703-0.07120.22621.79070.07851.260746.4925102.746-20.1615
590.1063-0.97180.17638.8764-1.61160.29130.3168-0.58780.7168-2.632-0.9034-0.38430.47092.41010.58721.5612-0.14560.16051.2667-0.07821.126944.038992.3032-22.4025
603.8557-1.2265-0.12824.0323-2.72852.12431.2431-1.15641.6665-0.8639-1.58111.08141.2635-1.74570.36071.6403-0.0808-0.20810.9051-0.59331.340934.673798.3479-27.8577
610.78632.1455-1.01637.069-1.44783.0941.75981.8155-0.2748-0.2867-1.50170.409-0.7990.68010.0230.74580.18670.09821.1712-0.23760.835543.361102.5108-14.4043
625.1276-0.57243.83477.4508-0.56628.64270.3653-0.7376-0.46121.22622.1038-1.36380.5296-0.3375-2.38920.82120.12260.13450.6245-0.14281.122840.1755109.1911-60.8812
639.12990.29770.36196.31651.14040.21280.30640.9085-0.9216-2.1181-1.02991.2026-0.18130.37780.75761.27380.2265-0.04370.9551-0.31170.710134.353107.2036-83.4291
642.044-1.1827-3.34783.4192.66125.67110.57271.37710.665-1.303-0.9770.4511-0.36980.01420.23552.040.3168-1.69692.77921.7462.746333.0342120.0953-96.3031
652.9306-2.622-0.76345.9545-4.01016.397-1.03140.6646-0.34-0.38430.49221.4926-0.5115-2.74430.03781.0150.2905-0.24122.3204-0.03740.719725.9243114.9626-86.3782
662.8547-3.16693.27955.9092-3.93594.1741-0.2191.4573-0.50950.93640.82241.0828-0.9695-1.9344-0.27330.98010.521-0.02362.0910.15180.702429.1667120.0522-79.3829
673.69381.2223-0.73724.21642.89967.2062-0.22820.2161-0.0162-2.45620.4120.3073-1.2987-0.1288-0.05531.6105-0.03980.10460.85170.24021.189637.0373125.582-85.2298
686.4089-0.6409-3.68063.09464.5497.90890.124-0.3905-0.21750.09550.601-0.5701-0.3382.0326-0.7911.01840.06090.06911.26880.33721.117242.2714120.0893-90.0543
691.31591.8022-0.57874.82070.12072.07670.59440.30650.48480.3119-0.18320.23430.24520.3136-0.21910.757-0.29470.20882.5593-0.02350.837330.0247120.0885-75.0137
706.70071.46712.33658.6901-1.09796.92490.4181-2.32820.49650.4745-0.72871.08581.80490.70550.33370.44090.02720.15621.31760.18080.9981.8133131.55220.2564
712.6169-0.95331.7419.96180.01621.7565-0.28671.4617-0.082-1.35950.3994-0.80261.0291-0.7524-0.12790.9592-0.23670.2211.373-0.06881.283-5.85130.5036-27.3248
725.9962-2.36944.49485.04670.63035.8250.2346-0.0243-1.6121-0.6880.45740.85172.3176-1.294-0.50641.4415-0.6657-0.03511.4373-0.07560.863-11.6564125.5274-20.7359
735.2051-4.07783.57137.2018-6.31096.68870.0711.33451.4109-0.2466-0.3347-1.1239-1.030.43960.18520.9972-0.0145-0.07830.96790.05431.0341-11.6602139.6686-23.7942
745.2658-5.27272.71649.62831.1474.81620.06530.07220.12080.60120.59181.27031.5523-0.9083-0.42720.9882-0.21590.17430.74230.03560.8568-12.8881129.7072-12.0894
752.96151.5632-1.07117.1071-3.35852.0959-0.43520.1053-0.65920.6646-0.013-0.03030.64430.38860.39820.810.21680.23710.89320.0410.96023.1539129.2061-1.59
761.32470.1211-0.15471.94330.06770.48471.0147-0.2035-1.3093-0.30860.61270.35240.2160.96970.1244-0.0031.9902-1.1691-0.25881.52562.649411.1556131.6104-1.9702
779.0290.4009-2.23620.2166-0.29884.66910.96240.1321-0.68450.4402-1.16180.1848-0.59920.72820.19621.303-0.0660.00320.77990.02610.940910.6449138.89297.9231
783.9367-1.79490.30263.45023.32275.5489-1.0624-0.1164-0.71980.0160.54860.8663-0.01260.94710.51930.6932-0.05710.04210.6996-0.11870.946410.2191130.7014-5.4846
796.91062.5792-3.0626.45262.56475.09680.0018-0.8430.28690.6975-0.06280.7503-0.5769-0.77430.14740.51080.09760.03390.8681-0.06280.650734.1814152.2493-2.4133
802.85120.7904-1.88023.4991-2.80193.36060.9053-1.80061.58950.7930.71870.25240.48870.6975-0.30670.54070.19420.51642.0795-0.01821.772232.5225141.8175-0.2837
817.0846-0.01935.8651.18920.44844.9873-0.13850.3037-0.48550.50630.28410.35650.77491.2004-0.11870.85470.02-0.00141.514-0.15240.572937.0601144.27981.2553
824.59562.340.0138.30323.97832.21710.5608-0.58310.1977-1.995-0.4837-0.4420.0302-0.667-0.15561.10420.2224-0.1920.6315-0.23851.043239.0986108.9839-19.7856
836.4869-1.7702-2.91833.725-1.35686.0606-0.153-2.01180.25751.3908-0.0934-0.1754-1.62051.16740.17411.2612-0.2978-0.12671.1013-0.16690.795237.8158117.71857.267
841.9948-0.12320.98981.51211.36542.29160.864-0.9691.17680.5704-0.7547-0.972-1.46641.00640.27131.1618-0.5192-0.57690.9994-0.18212.160936.8571122.6828-2.1665
852.16053.94393.31618.43143.76049.3317-0.31341.0506-1.46691.3238-1.06160.1215-0.8059-2.56280.86981.5544-0.40480.32891.3408-0.58771.213124.671119.55492.6003
867.31723.2546-0.19338.9614-5.96724.5961-0.3743-1.0834-0.33040.4965-0.107-1.1605-0.1458-0.97920.52550.9695-0.14690.1270.951-0.09030.808128.0444111.47088.453
870.9014-0.3081.57358.9571-1.59355.0726-0.13150.325-0.3698-0.5897-0.1878-0.616-0.40340.24460.30240.83910.02360.1271.1551-0.30080.955633.5984121.6772-7.3392
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 8 )
2X-RAY DIFFRACTION2chain 'A' and (resid 9 through 21 )
3X-RAY DIFFRACTION3chain 'A' and (resid 22 through 28 )
4X-RAY DIFFRACTION4chain 'A' and (resid 29 through 45 )
5X-RAY DIFFRACTION5chain 'A' and (resid 46 through 65 )
6X-RAY DIFFRACTION6chain 'A' and (resid 66 through 75 )
7X-RAY DIFFRACTION7chain 'A' and (resid 77 through 86 )
8X-RAY DIFFRACTION8chain 'A' and (resid 87 through 101 )
9X-RAY DIFFRACTION9chain 'A' and (resid 102 through 121 )
10X-RAY DIFFRACTION10chain 'A' and (resid 122 through 134 )
11X-RAY DIFFRACTION11chain 'B' and (resid 6 through 20 )
12X-RAY DIFFRACTION12chain 'B' and (resid 21 through 29 )
13X-RAY DIFFRACTION13chain 'B' and (resid 30 through 51 )
14X-RAY DIFFRACTION14chain 'B' and (resid 52 through 59 )
15X-RAY DIFFRACTION15chain 'B' and (resid 60 through 88 )
16X-RAY DIFFRACTION16chain 'B' and (resid 89 through 109 )
17X-RAY DIFFRACTION17chain 'B' and (resid 110 through 124 )
18X-RAY DIFFRACTION18chain 'B' and (resid 125 through 133 )
19X-RAY DIFFRACTION19chain 'C' and (resid 7 through 28 )
20X-RAY DIFFRACTION20chain 'C' and (resid 29 through 45 )
21X-RAY DIFFRACTION21chain 'C' and (resid 46 through 65 )
22X-RAY DIFFRACTION22chain 'C' and (resid 66 through 78 )
23X-RAY DIFFRACTION23chain 'C' and (resid 79 through 88 )
24X-RAY DIFFRACTION24chain 'C' and (resid 89 through 103 )
25X-RAY DIFFRACTION25chain 'C' and (resid 104 through 121 )
26X-RAY DIFFRACTION26chain 'C' and (resid 122 through 126 )
27X-RAY DIFFRACTION27chain 'C' and (resid 127 through 132 )
28X-RAY DIFFRACTION28chain 'D' and (resid 6 through 21 )
29X-RAY DIFFRACTION29chain 'D' and (resid 22 through 57 )
30X-RAY DIFFRACTION30chain 'D' and (resid 58 through 65 )
31X-RAY DIFFRACTION31chain 'D' and (resid 66 through 101 )
32X-RAY DIFFRACTION32chain 'D' and (resid 102 through 121 )
33X-RAY DIFFRACTION33chain 'D' and (resid 122 through 134 )
34X-RAY DIFFRACTION34chain 'E' and (resid 6 through 16 )
35X-RAY DIFFRACTION35chain 'E' and (resid 17 through 29 )
36X-RAY DIFFRACTION36chain 'E' and (resid 30 through 44 )
37X-RAY DIFFRACTION37chain 'E' and (resid 45 through 59 )
38X-RAY DIFFRACTION38chain 'E' and (resid 60 through 69 )
39X-RAY DIFFRACTION39chain 'E' and (resid 70 through 82 )
40X-RAY DIFFRACTION40chain 'E' and (resid 83 through 88 )
41X-RAY DIFFRACTION41chain 'E' and (resid 89 through 101 )
42X-RAY DIFFRACTION42chain 'E' and (resid 102 through 111 )
43X-RAY DIFFRACTION43chain 'E' and (resid 112 through 121 )
44X-RAY DIFFRACTION44chain 'E' and (resid 122 through 126 )
45X-RAY DIFFRACTION45chain 'E' and (resid 127 through 134 )
46X-RAY DIFFRACTION46chain 'F' and (resid 2 through 18 )
47X-RAY DIFFRACTION47chain 'F' and (resid 19 through 29 )
48X-RAY DIFFRACTION48chain 'F' and (resid 30 through 45 )
49X-RAY DIFFRACTION49chain 'F' and (resid 46 through 57 )
50X-RAY DIFFRACTION50chain 'F' and (resid 58 through 76 )
51X-RAY DIFFRACTION51chain 'F' and (resid 77 through 88 )
52X-RAY DIFFRACTION52chain 'F' and (resid 89 through 104 )
53X-RAY DIFFRACTION53chain 'F' and (resid 105 through 114 )
54X-RAY DIFFRACTION54chain 'F' and (resid 115 through 124 )
55X-RAY DIFFRACTION55chain 'F' and (resid 125 through 134 )
56X-RAY DIFFRACTION56chain 'G' and (resid 0 through 11 )
57X-RAY DIFFRACTION57chain 'G' and (resid 12 through 24 )
58X-RAY DIFFRACTION58chain 'G' and (resid 25 through 51 )
59X-RAY DIFFRACTION59chain 'G' and (resid 52 through 56 )
60X-RAY DIFFRACTION60chain 'G' and (resid 57 through 66 )
61X-RAY DIFFRACTION61chain 'G' and (resid 67 through 76 )
62X-RAY DIFFRACTION62chain 'H' and (resid 0 through 9 )
63X-RAY DIFFRACTION63chain 'H' and (resid 10 through 19 )
64X-RAY DIFFRACTION64chain 'H' and (resid 20 through 24 )
65X-RAY DIFFRACTION65chain 'H' and (resid 25 through 39 )
66X-RAY DIFFRACTION66chain 'H' and (resid 40 through 46 )
67X-RAY DIFFRACTION67chain 'H' and (resid 47 through 58 )
68X-RAY DIFFRACTION68chain 'H' and (resid 59 through 69 )
69X-RAY DIFFRACTION69chain 'H' and (resid 70 through 77 )
70X-RAY DIFFRACTION70chain 'I' and (resid 0 through 11 )
71X-RAY DIFFRACTION71chain 'I' and (resid 12 through 24 )
72X-RAY DIFFRACTION72chain 'I' and (resid 25 through 46 )
73X-RAY DIFFRACTION73chain 'I' and (resid 47 through 69 )
74X-RAY DIFFRACTION74chain 'I' and (resid 70 through 77 )
75X-RAY DIFFRACTION75chain 'J' and (resid 1 through 36 )
76X-RAY DIFFRACTION76chain 'J' and (resid 37 through 51 )
77X-RAY DIFFRACTION77chain 'J' and (resid 52 through 66 )
78X-RAY DIFFRACTION78chain 'J' and (resid 67 through 77 )
79X-RAY DIFFRACTION79chain 'K' and (resid 0 through 36 )
80X-RAY DIFFRACTION80chain 'K' and (resid 37 through 57 )
81X-RAY DIFFRACTION81chain 'K' and (resid 58 through 76 )
82X-RAY DIFFRACTION82chain 'L' and (resid 0 through 11 )
83X-RAY DIFFRACTION83chain 'L' and (resid 12 through 35 )
84X-RAY DIFFRACTION84chain 'L' and (resid 36 through 46 )
85X-RAY DIFFRACTION85chain 'L' and (resid 47 through 57 )
86X-RAY DIFFRACTION86chain 'L' and (resid 58 through 69 )
87X-RAY DIFFRACTION87chain 'L' and (resid 70 through 77 )

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