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- PDB-9gej: Crystal structure of CREBBP bromodomain in complex with (2R,13S,E... -

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Basic information

Entry
Database: PDB / ID: 9gej
TitleCrystal structure of CREBBP bromodomain in complex with (2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione
ComponentsCREBBP
KeywordsTRANSFERASE / bromodomain / protein-inhibitor complex / macrocycle
Function / homology
Function and homology information


peptide lactyltransferase (CoA-dependent) activity / NFE2L2 regulating ER-stress associated genes / Activation of the TFAP2 (AP-2) family of transcription factors / NFE2L2 regulating inflammation associated genes / histone H3K18 acetyltransferase activity / N-terminal peptidyl-lysine acetylation / histone H3K27 acetyltransferase activity / LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production / NFE2L2 regulates pentose phosphate pathway genes / regulation of smoothened signaling pathway ...peptide lactyltransferase (CoA-dependent) activity / NFE2L2 regulating ER-stress associated genes / Activation of the TFAP2 (AP-2) family of transcription factors / NFE2L2 regulating inflammation associated genes / histone H3K18 acetyltransferase activity / N-terminal peptidyl-lysine acetylation / histone H3K27 acetyltransferase activity / LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production / NFE2L2 regulates pentose phosphate pathway genes / regulation of smoothened signaling pathway / NFE2L2 regulating MDR associated enzymes / MRF binding / RUNX1 regulates transcription of genes involved in differentiation of myeloid cells / Regulation of gene expression in late stage (branching morphogenesis) pancreatic bud precursor cells / Regulation of FOXO transcriptional activity by acetylation / RUNX3 regulates NOTCH signaling / NOTCH4 Intracellular Domain Regulates Transcription / Nuclear events mediated by NFE2L2 / Regulation of NFE2L2 gene expression / Regulation of gene expression by Hypoxia-inducible Factor / NOTCH3 Intracellular Domain Regulates Transcription / negative regulation of transcription by RNA polymerase I / TRAF6 mediated IRF7 activation / NFE2L2 regulating tumorigenic genes / NFE2L2 regulating anti-oxidant/detoxification enzymes / embryonic digit morphogenesis / protein-lysine-acetyltransferase activity / protein acetylation / homeostatic process / Notch-HLH transcription pathway / Formation of paraxial mesoderm / positive regulation of transforming growth factor beta receptor signaling pathway / acetyltransferase activity / FOXO-mediated transcription of cell death genes / stimulatory C-type lectin receptor signaling pathway / Zygotic genome activation (ZGA) / TP53 Regulates Transcription of Genes Involved in Cytochrome C Release / histone acetyltransferase complex / canonical NF-kappaB signal transduction / Attenuation phase / positive regulation of double-strand break repair via homologous recombination / cellular response to nutrient levels / histone acetyltransferase activity / histone acetyltransferase / regulation of cellular response to heat / : / NPAS4 regulates expression of target genes / Regulation of lipid metabolism by PPARalpha / Transferases; Acyltransferases; Transferring groups other than aminoacyl groups / Transcriptional and post-translational regulation of MITF-M expression and activity / CD209 (DC-SIGN) signaling / BMAL1:CLOCK,NPAS2 activates circadian expression / SUMOylation of transcription cofactors / Activation of gene expression by SREBF (SREBP) / Evasion by RSV of host interferon responses / NOTCH1 Intracellular Domain Regulates Transcription / chromatin DNA binding / Heme signaling / Formation of the beta-catenin:TCF transactivating complex / Constitutive Signaling by NOTCH1 PEST Domain Mutants / Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants / Transcriptional activation of mitochondrial biogenesis / PPARA activates gene expression / protein destabilization / Cytoprotection by HMOX1 / Transcriptional regulation of white adipocyte differentiation / tau protein binding / Pre-NOTCH Transcription and Translation / positive regulation of protein localization to nucleus / Activation of anterior HOX genes in hindbrain development during early embryogenesis / transcription coactivator binding / : / cellular response to UV / p53 binding / rhythmic process / transcription corepressor activity / HATs acetylate histones / MLL4 and MLL3 complexes regulate expression of PPARG target genes in adipogenesis and hepatic steatosis / TRAF3-dependent IRF activation pathway / protein-containing complex assembly / transcription regulator complex / damaged DNA binding / DNA-binding transcription factor binding / Estrogen-dependent gene expression / RNA polymerase II-specific DNA-binding transcription factor binding / response to hypoxia / transcription coactivator activity / nuclear body / chromatin binding / regulation of DNA-templated transcription / chromatin / positive regulation of DNA-templated transcription / SARS-CoV-2 activates/modulates innate and adaptive immune responses / negative regulation of transcription by RNA polymerase II / signal transduction / positive regulation of transcription by RNA polymerase II / zinc ion binding / nucleoplasm / nucleus / cytosol
Similarity search - Function
Nuclear receptor coactivator, CREB-bp-like, interlocking / Nuclear receptor coactivator, CREB-bp-like, interlocking domain superfamily / Creb binding / Zinc finger, TAZ-type / TAZ domain superfamily / TAZ zinc finger / Zinc finger TAZ-type profile. / TAZ zinc finger, present in p300 and CBP / : / Histone acetyltransferase p300-like, PHD domain ...Nuclear receptor coactivator, CREB-bp-like, interlocking / Nuclear receptor coactivator, CREB-bp-like, interlocking domain superfamily / Creb binding / Zinc finger, TAZ-type / TAZ domain superfamily / TAZ zinc finger / Zinc finger TAZ-type profile. / TAZ zinc finger, present in p300 and CBP / : / Histone acetyltransferase p300-like, PHD domain / Coactivator CBP, KIX domain / CREB-binding protein/p300, atypical RING domain / CBP/p300-type histone acetyltransferase domain / CBP/p300, atypical RING domain superfamily / KIX domain / CREB-binding protein/p300, atypical RING domain / KIX domain profile. / CBP/p300-type histone acetyltransferase (HAT) domain profile. / Histone acetyltransferase Rtt109/CBP / Histone acetylation protein / Histone acetylation protein / Coactivator CBP, KIX domain superfamily / Zinc finger ZZ-type signature. / Zinc-binding domain, present in Dystrophin, CREB-binding protein. / Zinc finger, ZZ type / Zinc finger, ZZ-type / Zinc finger, ZZ-type superfamily / Zinc finger ZZ-type profile. / Nuclear receptor coactivator, interlocking / Bromodomain, conserved site / Bromodomain signature. / Bromodomain / bromo domain / Bromodomain / Bromodomain (BrD) profile. / Bromodomain-like superfamily / Zinc finger, RING/FYVE/PHD-type
Similarity search - Domain/homology
: / CREB-binding protein
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.84 Å
AuthorsAmann, M. / Boyd, A. / Einsle, O. / Guenther, S. / Moroglu, M. / Conway, S.
Funding support Germany, 2items
OrganizationGrant numberCountry
German Research Foundation (DFG)RTG2202 Germany
Other governmentDMT0001
CitationJournal: To Be Published
Title: Crystal structure of CREBBP bromodomain in complex with (2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k] ...Title: Crystal structure of CREBBP bromodomain in complex with (2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione
Authors: Amann, M. / Boyd, A. / Einsle, O. / Guenther, S. / Moroglu, M. / Conway, S.
History
DepositionAug 7, 2024Deposition site: PDBE / Processing site: PDBE
Revision 1.0Aug 20, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: CREBBP
B: CREBBP
C: CREBBP
D: CREBBP
E: CREBBP
F: CREBBP
G: CREBBP
hetero molecules


Theoretical massNumber of molelcules
Total (without water)104,23725
Polymers99,5637
Non-polymers4,67318
Water14,736818
1
A: CREBBP
hetero molecules


Theoretical massNumber of molelcules
Total (without water)15,0285
Polymers14,2231
Non-polymers8054
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: CREBBP
hetero molecules


Theoretical massNumber of molelcules
Total (without water)14,9324
Polymers14,2231
Non-polymers7093
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: CREBBP
hetero molecules


Theoretical massNumber of molelcules
Total (without water)14,3192
Polymers14,2231
Non-polymers961
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: CREBBP
hetero molecules


Theoretical massNumber of molelcules
Total (without water)14,9324
Polymers14,2231
Non-polymers7093
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: CREBBP
hetero molecules


Theoretical massNumber of molelcules
Total (without water)14,8363
Polymers14,2231
Non-polymers6132
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: CREBBP
hetero molecules


Theoretical massNumber of molelcules
Total (without water)14,8363
Polymers14,2231
Non-polymers6132
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: CREBBP
hetero molecules


Theoretical massNumber of molelcules
Total (without water)15,3534
Polymers14,2231
Non-polymers1,1293
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)162.160, 50.189, 144.461
Angle α, β, γ (deg.)90.00, 101.38, 90.00
Int Tables number5
Space group name H-MC121

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Components

#1: Protein
CREBBP


Mass: 14223.349 Da / Num. of mol.: 7
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli BL21 (bacteria)
References: UniProt: Q92793, histone acetyltransferase, Transferases; Acyltransferases; Transferring groups other than aminoacyl groups
#2: Chemical
ChemComp-A1IKJ / 2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione


Mass: 516.631 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C30H36N4O4 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: SO4
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 818 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationN

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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: 2.89 Å3/Da / Density % sol: 57.51 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / Details: 0.3 M LiSO4, 0.1 M Tris pH 8, PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: BM07 / Wavelength: 0.9798 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 1, 2024
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9798 Å / Relative weight: 1
ReflectionResolution: 1.837→141.62 Å / Num. obs: 52607 / % possible obs: 90.7 % / Redundancy: 6.8 % / Biso Wilson estimate: 20.06 Å2 / CC1/2: 0.997 / Net I/σ(I): 10.5
Reflection shellResolution: 1.837→2.042 Å / Num. unique obs: 2630 / CC1/2: 0.784

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Processing

Software
NameVersionClassification
PHENIX1.21_5207refinement
STARANISOdata scaling
XDSdata reduction
MOLREPphasing
PDB_EXTRACTdata extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.84→141.62 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 27.23 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2199 2581 4.91 %
Rwork0.1918 --
obs0.1932 52583 52.59 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.84→141.62 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6652 0 321 818 7791
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0057516
X-RAY DIFFRACTIONf_angle_d0.75110275
X-RAY DIFFRACTIONf_dihedral_angle_d23.0342977
X-RAY DIFFRACTIONf_chiral_restr0.0431022
X-RAY DIFFRACTIONf_plane_restr0.0051300
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.84-1.870.106420.322194X-RAY DIFFRACTION2
1.87-1.910.1935180.2593271X-RAY DIFFRACTION5
1.91-1.950.359280.2812464X-RAY DIFFRACTION9
1.95-20.2564380.2712747X-RAY DIFFRACTION14
2-2.050.3149500.26711043X-RAY DIFFRACTION20
2.05-2.10.2626650.26211233X-RAY DIFFRACTION24
2.1-2.170.3121780.24311441X-RAY DIFFRACTION27
2.17-2.230.225900.21911685X-RAY DIFFRACTION32
2.23-2.310.23161020.2341949X-RAY DIFFRACTION37
2.31-2.410.27651210.23342292X-RAY DIFFRACTION43
2.41-2.520.30841460.24512980X-RAY DIFFRACTION56
2.52-2.650.24682330.24434231X-RAY DIFFRACTION80
2.65-2.820.28772650.24195134X-RAY DIFFRACTION98
2.82-3.030.23512760.20975233X-RAY DIFFRACTION99
3.03-3.340.23032570.19425267X-RAY DIFFRACTION99
3.34-3.820.20382530.16575239X-RAY DIFFRACTION98
3.82-4.810.16592760.13795305X-RAY DIFFRACTION99
4.82-141.620.18462830.17435394X-RAY DIFFRACTION98
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)
17.3277-0.9144-2.28041.04640.37140.71820.67161.2790.2591-0.64060.345-0.6391-0.71360.781-0.89920.60430.16480.28070.5699-0.11630.8206-23.394-30.1655-87.1761
23.8328-1.1472-1.82285.68472.58076.34280.1499-0.3399-0.4708-0.35640.0697-1.1899-0.50460.9275-0.24340.1016-0.06520.05120.1799-0.02680.4378-25.6717-22.0874-73.6375
35.22234.1943-2.22326.9924-1.85794.07030.2183-0.599-0.10110.0975-0.3901-0.4089-0.60180.24290.16270.1375-0.0146-0.02150.1189-0.00990.142-37.1987-21.7323-61.8928
49.49489.58655.78952.02634.07245.76820.9409-0.7716-1.11010.6441-0.4129-0.38820.4865-0.5532-0.3440.2703-0.0896-0.02810.231-0.01510.2554-46.7189-34.0236-55.8945
54.78540.4342-0.53222.7973-0.60982.9804-0.22290.0314-0.3775-0.20840.0131-0.42780.1862-0.04460.18540.1058-0.00090.01790.0219-0.01840.2139-36.8161-30.6259-71.8512
67.58231.1843-4.33764.4602-0.24895.57150.24260.27110.3764-0.1815-0.10650.0492-1.0425-0.3938-0.21770.22050.045-0.07490.0766-0.01570.1655-41.2839-18.4786-73.0541
75.11310.8175-3.03682.00560.02421.8037-0.05862.6895-0.2351-2.0550.62570.8027-0.129-1.7638-0.61260.4665-0.0996-0.110.96090.00960.4705-78.584-39.2546-89.9069
82.0292-1.84820.90284.8349-1.52072.44810.3437-0.6067-0.3550.2742-0.16360.64620.1832-0.6701-0.17670.1673-0.02470.01140.2834-0.05130.2487-65.641-40.0014-80.6036
93.30220.85611.03361.798-0.12791.9191-0.0228-0.09240.2318-0.0665-0.07410.2346-0.2245-0.31820.09310.14840.07270.00560.1525-0.06830.1545-54.5442-26.5616-82.0182
105.12512.1171-1.94612.4451-1.51292.1713-0.17150.2260.1178-0.23640.34620.4970.1934-0.60470.01280.17140.16890.0140.2378-0.19010.1273-61.1464-32.016-89.9526
116.8466.8698-0.02539.6529-0.05473.12190.11240.0494-0.35530.0048-0.2239-0.09310.4207-0.08410.09460.19190.06870.0080.1436-0.06590.1694-52.5344-39.0415-88.8025
128.7343-5.79242.75839.5733-2.52048.8173-0.1619-0.86510.13620.28610.42260.9873-1.1282-0.6719-0.21540.3070.04790.0680.4606-0.09040.3521-56.3598-14.8903-43.182
134.99740.7756-0.69242.4202-1.1434.56730.0735-0.6310.29320.2687-0.16370.0939-0.32660.04510.07930.1992-0.01930.00920.215-0.0530.1245-37.363-16.1914-42.9407
147.938-1.103-1.09593.50010.8963.9186-0.15210.26290.54210.197-0.0420.2371-0.307-0.27940.18280.2059-0.01420.00720.1798-0.0140.1304-45.6962-16.4959-50.8581
152.1385-2.80442.61966.4078-1.55634.60020.2566-0.4048-0.7438-0.1918-0.17550.33290.3944-0.3695-0.06070.2351-0.06620.05210.243-0.01290.1393-44.4047-27.4812-47.0457
162.90621.45210.68085.32170.41640.1583-0.01230.1480.1629-0.56060.58930.2916-1.38481.0125-0.53341.01790.02040.30521.04780.20120.5318-44.0355-17.5594-129.1774
178.4599-0.6228-6.6441.8042-1.09356.6290.1242-0.37130.9550.1286-0.0836-0.1085-1.50680.8334-0.14280.66030.036-0.12750.285-0.06830.2982-50.5885-16.6986-113.324
184.9225-3.9972-1.3388.31661.12581.8166-0.4260.65560.3476-0.32730.0796-0.0112-0.5407-0.23820.21940.1060.3418-0.02930.0811-0.18040.1837-54.2192-28.1304-101.9144
191.53190.5684-0.67634.1367-2.64254.2331-0.11410.0795-0.1501-0.2296-0.1421-0.24930.16220.35720.23210.23680.1156-0.00650.1951-0.05710.1863-48.6978-35.4135-107.9811
202.0102-0.29112.00312.0068-1.84992.00420.48041.5814-0.439-1.7763-0.4677-0.93920.3212.00410.01650.56240.12560.12130.59980.01870.4896-43.1288-24.035-120.9778
210.6758-0.37960.18812.25910.16211.20390.1190.03230.1014-0.5034-0.20630.2624-0.17120.02160.07060.3970.095-0.10860.1943-0.09270.2179-57.4765-32.2831-114.0549
222.91721.3832-1.69817.1408-6.50929.7111-0.02050.1640.4458-0.19370.01430.3359-0.9632-0.4865-0.06520.49880.15-0.14140.2436-0.10940.3231-61.6372-23.2354-113.1435
233.1718-0.99640.07892.81111.5373.45610.1839-0.0048-0.54930.09830.07470.09591.1464-0.071-0.26090.69390.0742-0.160.3145-0.02850.2529-64.959-51.1776-123.5988
242.36991.83521.51466.75241.98352.5198-0.1141-0.2940.39280.2499-0.23750.4389-0.3247-0.77660.30880.3340.2037-0.06330.4392-0.11960.2463-73.0709-32.1162-123.2375
252.01488.12654.38976.85080.16545.5621-0.0504-0.7528-0.44471.06930.15120.08070.8169-0.4357-0.12510.51470.1346-0.00850.32760.00950.3258-71.4859-50.3536-120.8957
262.00632.2889-1.28667.6329.40912.00180.21430.6885-0.5331-0.4872-0.67781.1999-0.3603-0.22260.40080.41380.0191-0.04530.4518-0.0310.4182-77.2389-55.3796-126.634
273.1924-1.0493-0.45042.3823-2.50263.63170.00980.2376-0.2448-0.84190.17920.52440.4285-0.3669-0.14860.44350.1153-0.16040.3207-0.09020.2094-69.54-43.7454-131.9686
282.00846.0293-6.59148.19143.22372.00530.25180.47011.28520.0560.4932-0.3386-1.8654-0.0069-0.71980.52190.0035-0.03790.25680.01170.5251-60.7152-28.692-132.3798
293.4581.42880.46967.18324.39363.6930.20870.4832-0.51350.20860.2282-0.48530.73930.5723-0.47670.53520.2173-0.12120.4879-0.09210.2407-59.9833-47.2488-132.6808
301.97661.57110.37811.61260.82886.22790.0274-0.4085-0.4740.05580.0878-0.41930.58850.7885-0.14420.32190.1533-0.05930.71570.06980.2806-17.7636-27.7183-27.4852
312.1197-1.53-0.54164.31583.93147.0388-0.0557-0.6146-0.26780.3726-0.29380.76190.5263-0.99610.19130.2828-0.03490.05050.98250.06160.104-36.52-22.3053-20.2879
329.6912.41490.18788.0947.17576.8144-0.0769-1.2013-1.2651.29640.1747-1.06671.04240.6556-0.1190.36340.063-0.07080.58270.13960.3259-22.1134-33.4632-24.4604
337.7706-3.99653.30946.14130.30747.13580.0509-0.689-1.56540.80540.38210.47221.1728-0.2623-0.35410.5301-0.009-0.02180.42630.13380.481-24.3972-39.265-32.7737
343.264-2.3730.20957.07080.6390.81810.0549-0.0567-0.1387-0.2686-0.09350.1436-0.0451-0.06380.06010.21560.0227-0.02560.52390.03740.1545-29.167-21.9979-31.6126
359.9837-7.0903-4.41037.47085.62816.26440.17590.2711-0.0627-0.4997-0.1686-0.2368-0.24960.4484-0.05890.2702-0.01210.00310.60820.04460.2015-19.64-20.4563-34.6655
363.93790.3756-0.77860.1774-0.03862.53630.12720.26880.65-0.1177-0.08710.1394-0.8263-0.7773-0.06030.58250.3015-0.07180.5825-0.03380.3172-25.0833-5.2262-2.0065
375.1242-3.148-1.66667.62670.16527.33160.15430.68420.2993-0.1793-0.1015-0.3435-0.51220.3794-0.07120.2513-0.0147-0.04760.4571-0.03930.1591-13.3161-10.435-7.4136
382.660.7424-1.06432.538-0.17720.4321-0.3411.17910.9396-0.5632-0.3155-0.2953-0.99890.13980.67541.1980.36910.11530.79280.25780.6131-21.20853.7166-15.1987
392.529-0.0289-0.18482.23641.58541.64490.04720.32150.1725-0.1645-0.08030.0285-0.3439-0.82950.03740.35310.1329-0.03350.6394-0.02890.1601-23.1195-13.5911-11.4587
405.7294-3.40542.45557.8569-2.98432.7065-0.04760.02280.2351-0.0389-0.0170.5135-0.5875-1.2950.01430.49360.2307-0.03360.9042-0.07920.261-31.7501-11.6065-6.9348
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 24 )
3X-RAY DIFFRACTION3chain 'A' and (resid 25 through 38 )
4X-RAY DIFFRACTION4chain 'A' and (resid 39 through 46 )
5X-RAY DIFFRACTION5chain 'A' and (resid 47 through 89 )
6X-RAY DIFFRACTION6chain 'A' and (resid 90 through 119 )
7X-RAY DIFFRACTION7chain 'B' and (resid 4 through 8 )
8X-RAY DIFFRACTION8chain 'B' and (resid 9 through 24 )
9X-RAY DIFFRACTION9chain 'B' and (resid 25 through 65 )
10X-RAY DIFFRACTION10chain 'B' and (resid 66 through 89 )
11X-RAY DIFFRACTION11chain 'B' and (resid 90 through 119 )
12X-RAY DIFFRACTION12chain 'C' and (resid 5 through 24 )
13X-RAY DIFFRACTION13chain 'C' and (resid 25 through 65 )
14X-RAY DIFFRACTION14chain 'C' and (resid 66 through 89 )
15X-RAY DIFFRACTION15chain 'C' and (resid 90 through 119 )
16X-RAY DIFFRACTION16chain 'D' and (resid 4 through 8 )
17X-RAY DIFFRACTION17chain 'D' and (resid 9 through 25 )
18X-RAY DIFFRACTION18chain 'D' and (resid 26 through 38 )
19X-RAY DIFFRACTION19chain 'D' and (resid 39 through 65 )
20X-RAY DIFFRACTION20chain 'D' and (resid 66 through 71 )
21X-RAY DIFFRACTION21chain 'D' and (resid 72 through 94 )
22X-RAY DIFFRACTION22chain 'D' and (resid 95 through 119 )
23X-RAY DIFFRACTION23chain 'E' and (resid 5 through 38 )
24X-RAY DIFFRACTION24chain 'E' and (resid 39 through 56 )
25X-RAY DIFFRACTION25chain 'E' and (resid 57 through 65 )
26X-RAY DIFFRACTION26chain 'E' and (resid 66 through 71 )
27X-RAY DIFFRACTION27chain 'E' and (resid 72 through 89 )
28X-RAY DIFFRACTION28chain 'E' and (resid 90 through 94 )
29X-RAY DIFFRACTION29chain 'E' and (resid 95 through 118 )
30X-RAY DIFFRACTION30chain 'F' and (resid 5 through 38 )
31X-RAY DIFFRACTION31chain 'F' and (resid 39 through 56 )
32X-RAY DIFFRACTION32chain 'F' and (resid 57 through 65 )
33X-RAY DIFFRACTION33chain 'F' and (resid 66 through 71 )
34X-RAY DIFFRACTION34chain 'F' and (resid 72 through 94 )
35X-RAY DIFFRACTION35chain 'F' and (resid 95 through 119 )
36X-RAY DIFFRACTION36chain 'G' and (resid 11 through 38 )
37X-RAY DIFFRACTION37chain 'G' and (resid 39 through 65 )
38X-RAY DIFFRACTION38chain 'G' and (resid 66 through 71 )
39X-RAY DIFFRACTION39chain 'G' and (resid 72 through 94 )
40X-RAY DIFFRACTION40chain 'G' and (resid 95 through 117 )

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