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- PDB-7z4d: Crystal structure of SpCas9 bound to a 10 nucleotide complementar... -

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Basic information

Entry
Database: PDB / ID: 7z4d
TitleCrystal structure of SpCas9 bound to a 10 nucleotide complementary DNA substrate
Components
  • CRISPR-associated endonuclease Cas9/Csn1
  • Non-target strand of 10 nucleotide complementary DNA substrate
  • Target strand of 10 nucleotide complementary DNA substrate
  • sgRNA
KeywordsHYDROLASE / CRISPR / Cas9 / R-loop / substrate binding / off-target
Function / homology
Function and homology information


maintenance of CRISPR repeat elements / 3'-5' exonuclease activity / DNA endonuclease activity / defense response to virus / Hydrolases; Acting on ester bonds / DNA binding / RNA binding / metal ion binding
Similarity search - Function
CRISPR-associated endonuclease Cas9, PAM-interacting domain / CRISPR-associated endonuclease Cas9, bridge helix / CRISPR-associated endonuclease Cas9, REC lobe / REC lobe of CRISPR-associated endonuclease Cas9 / Bridge helix of CRISPR-associated endonuclease Cas9 / PAM-interacting domain of CRISPR-associated endonuclease Cas9 / CRISPR-associated endonuclease Cas9 / HNH endonuclease / Cas9-type HNH domain / Cas9-type HNH domain profile. ...CRISPR-associated endonuclease Cas9, PAM-interacting domain / CRISPR-associated endonuclease Cas9, bridge helix / CRISPR-associated endonuclease Cas9, REC lobe / REC lobe of CRISPR-associated endonuclease Cas9 / Bridge helix of CRISPR-associated endonuclease Cas9 / PAM-interacting domain of CRISPR-associated endonuclease Cas9 / CRISPR-associated endonuclease Cas9 / HNH endonuclease / Cas9-type HNH domain / Cas9-type HNH domain profile. / HNH nuclease / Ribonuclease H superfamily
Similarity search - Domain/homology
: / DNA / DNA (> 10) / RNA / RNA (> 10) / CRISPR-associated endonuclease Cas9/Csn1
Similarity search - Component
Biological speciesStreptococcus pyogenes (bacteria)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.1 Å
AuthorsPacesa, M. / Jinek, M.
Funding support Switzerland, 1items
OrganizationGrant numberCountry
Swiss National Science Foundation31003A_182567 Switzerland
CitationJournal: Nature / Year: 2022
Title: R-loop formation and conformational activation mechanisms of Cas9.
Authors: Martin Pacesa / Luuk Loeff / Irma Querques / Lena M Muckenfuss / Marta Sawicka / Martin Jinek /
Abstract: Cas9 is a CRISPR-associated endonuclease capable of RNA-guided, site-specific DNA cleavage. The programmable activity of Cas9 has been widely utilized for genome editing applications, yet its precise ...Cas9 is a CRISPR-associated endonuclease capable of RNA-guided, site-specific DNA cleavage. The programmable activity of Cas9 has been widely utilized for genome editing applications, yet its precise mechanisms of target DNA binding and off-target discrimination remain incompletely understood. Here we report a series of cryo-electron microscopy structures of Streptococcus pyogenes Cas9 capturing the directional process of target DNA hybridization. In the early phase of R-loop formation, the Cas9 REC2 and REC3 domains form a positively charged cleft that accommodates the distal end of the target DNA duplex. Guide-target hybridization past the seed region induces rearrangements of the REC2 and REC3 domains and relocation of the HNH nuclease domain to assume a catalytically incompetent checkpoint conformation. Completion of the guide-target heteroduplex triggers conformational activation of the HNH nuclease domain, enabled by distortion of the guide-target heteroduplex, and complementary REC2 and REC3 domain rearrangements. Together, these results establish a structural framework for target DNA-dependent activation of Cas9 that sheds light on its conformational checkpoint mechanism and may facilitate the development of novel Cas9 variants and guide RNA designs with enhanced specificity and activity.
History
DepositionMar 3, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Aug 31, 2022Provider: repository / Type: Initial release
Revision 1.1Sep 7, 2022Group: Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2Sep 14, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: sgRNA
B: CRISPR-associated endonuclease Cas9/Csn1
C: Target strand of 10 nucleotide complementary DNA substrate
D: Non-target strand of 10 nucleotide complementary DNA substrate
E: CRISPR-associated endonuclease Cas9/Csn1
F: sgRNA
G: Target strand of 10 nucleotide complementary DNA substrate
H: Non-target strand of 10 nucleotide complementary DNA substrate
hetero molecules


Theoretical massNumber of molelcules
Total (without water)409,03124
Polymers408,4068
Non-polymers62616
Water1,58588
1
A: sgRNA
B: CRISPR-associated endonuclease Cas9/Csn1
C: Target strand of 10 nucleotide complementary DNA substrate
D: Non-target strand of 10 nucleotide complementary DNA substrate
hetero molecules


Theoretical massNumber of molelcules
Total (without water)204,59414
Polymers204,2034
Non-polymers39110
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
E: CRISPR-associated endonuclease Cas9/Csn1
F: sgRNA
G: Target strand of 10 nucleotide complementary DNA substrate
H: Non-target strand of 10 nucleotide complementary DNA substrate
hetero molecules


Theoretical massNumber of molelcules
Total (without water)204,43810
Polymers204,2034
Non-polymers2356
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)88.636, 95.509, 169.797
Angle α, β, γ (deg.)80.830, 78.040, 62.340
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 10 through 72 or resid 78 through 82))
d_2ens_1(chain "F" and (resid 10 through 72 or resid 78 through 82))
d_1ens_2(chain "B" and (resid 5 through 232 or resid 234...
d_2ens_2(chain "E" and (resid 5 through 179 or resid 181...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1AAA
d_21ens_1AAF
d_11ens_2TYRGLUB4 - 230
d_12ens_2LYSPHEB232 - 516
d_13ens_2LEUILEB589 - 665
d_14ens_2ARGHISB689 - 696
d_15ens_2SERLEUB716 - 717
d_16ens_2GLUASNB719 - 776
d_17ens_2LYSLYSB798
d_18ens_2SERSERB800
d_19ens_2GLYGLYB806
d_110ens_2VALVALB813 - 866
d_111ens_2GLUGLYB868 - 902
d_112ens_2TYRASPB904 - 908
d_113ens_2LYSLYSB911
d_114ens_2PHESERB928 - 931
d_115ens_2ILEALAB933 - 944
d_116ens_2GLYGLYB946 - 961
d_117ens_2ILELYSB963 - 1014
d_118ens_2ASPTYRB1016 - 1133
d_119ens_2LEUGLYB1136 - 1258
d_21ens_2TYRSERE4 - 178
d_22ens_2VALGLUE180 - 231
d_23ens_2LYSPHEE233 - 517
d_24ens_2LEUILEE549 - 625
d_25ens_2ARGHISE645 - 652
d_26ens_2SERLEUE654 - 655
d_27ens_2GLUSERE657 - 716
d_28ens_2GLYGLYE722
d_29ens_2VALVALE729 - 782
d_210ens_2GLUGLYE784 - 818
d_211ens_2TYRASPE820 - 824
d_212ens_2LYSLYSE828
d_213ens_2PHESERE835 - 838
d_214ens_2ILEALAE840 - 851
d_215ens_2GLYGLYE853 - 868
d_216ens_2ILELYSE870 - 921
d_217ens_2ASPTYRE923 - 1040
d_218ens_2LEUGLYE1043 - 1165

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(-0.999999237799, -0.00115128836583, -0.000446023112474), (-0.00115053335501, 0.999997911206, -0.00168933613424), (0.000447967093861, -0.00168882168216, -0.999998473602)-46.4371441371, 0.0476650436215, 13.3329021029
2given(-0.999992227836, -0.00287751842639, -0.00269520970147), (-0.00287790301423, 0.999995849192, 0.000138825685249), (0.00269479904071, 0.000146581158396, -0.999996358279)-46.4327120008, 0.0139315297274, 13.4966428317

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Components

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DNA chain , 2 types, 4 molecules CGDH

#3: DNA chain Target strand of 10 nucleotide complementary DNA substrate


Mass: 9149.889 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: DNA chain Non-target strand of 10 nucleotide complementary DNA substrate


Mass: 9221.965 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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RNA chain / Protein , 2 types, 4 molecules AFBE

#1: RNA chain sgRNA


Mass: 27242.301 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#2: Protein CRISPR-associated endonuclease Cas9/Csn1 / SpCas9 / SpyCas9


Mass: 158588.781 Da / Num. of mol.: 2 / Mutation: D10A, H840A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptococcus pyogenes (bacteria) / Gene: cas9, csn1, SPy_1046 / Production host: Escherichia coli (E. coli)
References: UniProt: Q99ZW2, Hydrolases; Acting on ester bonds

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Non-polymers , 2 types, 104 molecules

#5: Chemical
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: K
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 88 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 3.04 Å3/Da / Density % sol: 59.54 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 0.1 M sodium cacodylate pH 6.5, 0.8-1.2M ammonium formate, 12-14% PEG4000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Mar 10, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.1→66.49 Å / Num. obs: 85696 / % possible obs: 89.18 % / Redundancy: 10.2 % / Biso Wilson estimate: 52.81 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.3403 / Net I/σ(I): 7.62
Reflection shellResolution: 3.1→3.211 Å / Redundancy: 10.1 % / Rmerge(I) obs: 2.176 / Mean I/σ(I) obs: 1.31 / Num. unique obs: 4963 / CC1/2: 0.446 / % possible all: 56.74

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5FQ5

5fq5


Resolution: 3.1→66.49 Å / SU ML: 0.4114 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 28.9541
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2757 3882 4.98 %
Rwork0.2465 74025 -
obs0.2479 77907 89.2 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 68.11 Å2
Refinement stepCycle: LAST / Resolution: 3.1→66.49 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19796 5182 16 88 25082
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002525950
X-RAY DIFFRACTIONf_angle_d0.547336063
X-RAY DIFFRACTIONf_chiral_restr0.03744125
X-RAY DIFFRACTIONf_plane_restr0.00463699
X-RAY DIFFRACTIONf_dihedral_angle_d20.03910494
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.263549808838
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.899332626795
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.1-3.140.3425740.33111432X-RAY DIFFRACTION48.55
3.14-3.180.3222950.31191774X-RAY DIFFRACTION58.85
3.18-3.220.31871000.30171895X-RAY DIFFRACTION64.73
3.22-3.260.37611100.29582051X-RAY DIFFRACTION68.56
3.26-3.310.30591090.27122187X-RAY DIFFRACTION73.68
3.31-3.360.30671200.28292317X-RAY DIFFRACTION78.84
3.36-3.410.30871400.28352515X-RAY DIFFRACTION83.2
3.41-3.470.34931240.29562475X-RAY DIFFRACTION86.2
3.47-3.530.32061430.27812829X-RAY DIFFRACTION92.7
3.53-3.590.30141440.25882807X-RAY DIFFRACTION96.5
3.59-3.660.29451250.27752417X-RAY DIFFRACTION85.62
3.67-3.740.29161230.25892373X-RAY DIFFRACTION91.9
3.74-3.820.29761610.24933024X-RAY DIFFRACTION99.97
3.82-3.910.3231290.26832439X-RAY DIFFRACTION84.45
3.91-40.25861580.25172990X-RAY DIFFRACTION99.75
4-4.110.26711540.22582957X-RAY DIFFRACTION100
4.11-4.230.24031590.22562989X-RAY DIFFRACTION100
4.23-4.370.23431560.21022965X-RAY DIFFRACTION100
4.37-4.530.25691540.21942935X-RAY DIFFRACTION100
4.53-4.710.25771560.21372958X-RAY DIFFRACTION100
4.71-4.920.23061570.21432982X-RAY DIFFRACTION100
4.92-5.180.24521550.20442954X-RAY DIFFRACTION99.97
5.18-5.50.24661570.22122959X-RAY DIFFRACTION100
5.5-5.930.26211570.24432986X-RAY DIFFRACTION99.94
5.93-6.520.29931540.25332924X-RAY DIFFRACTION100
6.53-7.470.31091570.2592979X-RAY DIFFRACTION100
7.47-9.40.27911550.24292971X-RAY DIFFRACTION100
9.41-66.490.23461560.24952941X-RAY DIFFRACTION99.52
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)
11.512282242770.555394659464-0.32819401152.56175084912-0.2742094524830.132759616435-0.179792137146-0.7670790249140.08925804733010.826147909991-0.1263429390150.249025001714-0.2224965601340.1573563162540.1566689735210.4341129664510.375159865464-0.02846334235060.3677654599190.0485513190810.186633470802-13.8863921083-2.0558560488337.7963583968
20.643179804280.358672375186-0.2731144619260.785601101544-0.4931990138960.260238436944-0.06007104456170.0649638968558-0.304649006717-0.0855428954711-0.0961956633876-0.450560135297-0.1951613100350.3037657755410.1065227514670.3759467473890.0293344878583-0.03907425581460.321645827136-0.1124199414660.4326270608522.1765539622116.470979797417.3777057363
31.55273989351-1.699123658270.5745669517142.00211403667-0.6787055358170.7559565710440.08406201860870.105197802659-0.367132333188-0.1135119650760.1153898501940.7792619803970.398428541591-0.121861731704-0.06298724922910.3649027614490.0972676654846-0.01915203090040.341550013266-0.02972171203080.521910320802-19.8374392874-23.135957249926.1443177093
40.00125453177501-0.002731894195720.002228412381990.0002050929936780.0009439386928690.0009192432361870.0133204888809-0.157198193243-0.29462611290.2083270165230.05973022394610.00689893791670.3705542001180.097418820786-0.01686979801471.682648942710.18807969504-0.0636614068221.593084554430.06346085657031.76879739805-24.0046554727-41.161996105523.3369281104
55.828570178273.34158626114-1.719385016765.574210746171.340861780626.61533389849-0.591726642634-0.898540364836-0.19389931120.7795517328780.7373679427090.944587741611-0.496521982783-0.890144139394-0.02238470444240.8573177490810.321731288360.08077109985790.866066727520.1402386714260.778553417707-10.7888908729-52.290693287731.2079180093
61.1168300728-0.07318959015810.1255101614931.17529613739-0.5069911462820.888584816074-0.16980628195-0.2561020763180.1556768187340.4723594429740.155301757920.048604145266-0.290724513405-0.122896166537-0.03391378529710.2096252011080.416603948755-0.003877181700060.0161634919573-0.1142186917310.14749845311-15.6908282366-0.97942309013335.3063107127
71.07614536589-0.08425227132520.4973858922121.24143846202-0.0654634351232.11857106707-0.0402798436108-0.506671845593-0.1819305031240.641724547273-0.0201474920123-0.226906798064-0.06601122764540.2297128148330.0342763707251.442667380480.2947382866380.07408016945721.15280107598-0.1188317803720.35846834269-20.974720857712.38254147962.8638919622
81.00946045557-0.0757160265151-0.223251660521.4138903178-0.3473076814341.58432258598-0.113685897132-0.466642426946-0.2180207331590.3737172382750.0303997800205-0.00776137165421-0.3741572454770.07157087117210.07135864376750.3656718293310.283556573826-0.02271207097270.3373998969420.02929846906610.283262665041-16.10198522378.3544184930138.1064559338
91.7103844847-0.123587075041-0.5873303686770.735915435291-0.1188652319680.9905818986050.0637049743338-0.6408158067780.2245405143310.2600097620470.01425559527460.223243339822-0.0797862965562-0.430959412112-0.02393369988090.6482923002090.07561686595490.06521467527090.907722793286-0.02186024022180.537007780014-35.1265514824-27.430035741565.3946904164
101.645645028170.1927308146770.5115771902121.165134676790.5186856652632.17425056220.101611929646-1.08625951869-0.01770609845910.922782961775-0.1458166559040.2196721918940.2073966024460.0621883731750.02076296213820.7322909015840.1759757366740.01179018245810.8678842530830.04942151781390.411500117202-4.50836886892-40.27975158666.3316959531
111.72787749827-0.149827961061-0.304217269392.42936229072-0.381988834070.7192402866920.426834831071-0.4028814555340.02729979793670.295786687975-0.636003463318-0.471971358474-0.09729980794831.290549126920.101773191722-0.1032510485790.66465812662-0.009885321502850.163400748485-0.08718009314940.3631159178969.02528777394-31.142008811536.5122045127
120.4485628759030.1533739493470.6238739617520.7431157886580.8006487486368.200337390550.0524374846860.18867122746-0.30895488153-0.1615691827720.108351967740.07731894812320.531574527561-0.140145886805-0.1530511982390.6845213757660.208310655820.1717094727690.7534501274630.03426488553120.55095361558518.5852915731-18.806924141415.8798016977
130.368764453150.8525273540540.5561213386842.612268206850.2517838166982.51784267071-0.07732294285050.0322935590013-0.137940464202-0.1120710913720.0809521233481-0.3943521781710.1674745180030.545271430382-0.01889374048560.3036040728860.05105164849190.08471345370280.2424563496820.05398729489870.47454534791711.8626640017-9.3914103295329.308585131
146.02011712186-3.98759770823-6.858877404012.629520513854.54145068127.78714059957-0.159283522213-0.1196987403580.07478725361880.1787496454370.239523844499-0.0493391402941-0.04719503509550.0542967199131-0.06028182467660.5076258625510.2115791351470.07770831774170.3444048206080.1242352679940.37377096142-9.70799795877-2.0565966975641.1091886869
151.840179425511.31633247751-0.4023555835819.23053759499-2.587747380881.65127099127-0.195812250426-0.36284926937-0.4247021639820.4994516805190.2394950416060.09067131646430.331596470931-0.0299159320444-0.067856416950.5462233804470.768559560830.1680011588940.3635713980810.3847631006260.523590753506-24.7880803323-9.8585878475551.6956568482
161.11490962099-0.0255075315771-1.571196808710.0009366490754330.03557884242912.21765812878-0.112262232305-1.21929519982-0.6964714164981.026006346240.0791093761551-0.4042301383580.4738245097480.6124612964090.109050515841.206699792090.468244232216-0.1664533546211.329995172260.4626691239291.05374186162-18.2374029374-24.881627161863.8561009758
175.283224223050.775442607231-2.531745867153.83194884189-1.600782151751.620959231150.00748849614395-0.7172470724410.2657223450540.715202247396-0.0633679494678-0.151311288827-0.1985055705430.199029476094-0.009039317336441.07705188819-0.01978200918470.02918174116071.101441715720.2184216644321.00276470667-28.2665236794-36.721998632572.1049824205
180.716647433201-0.12460758803-0.2049927828750.36977795839-0.4941764044881.001775499860.153139136346-0.486515192890.2385380810260.03982407571440.02312367610780.0296689825668-0.2683294638160.542507578291-0.1603942983430.8794073130620.08500116789320.1122913068731.30317293588-0.1904706612580.99017056-21.0604719957-25.828399944262.7254903398
195.366142819620.425835765157-0.1222705367955.61928443611-2.665765435382.890799853830.284386177113-0.0978382938490.3901871893170.1484207842450.327236517249-0.8139930227-0.3866582776441.05612773501-0.427992654675-0.160078760140.2190106310530.3048594641150.45259947231-0.02089808888760.85893933983712.908438397-13.836499171624.4232663818
201.0995190243-0.2460836451270.2198459842751.252511454420.4757303428331.11611910706-0.1768883161550.242181068160.245457285481-0.3634441216860.230626222448-0.0615189726766-0.434261027637-0.0533161402735-0.04851282817170.0999470092332-0.6464196052290.0937997002098-0.2066183568970.0991575606740.0667240260534-30.788341916-0.807870347666-21.9577968475
210.02444537269890.3318242570310.00483700382930.8926364504180.5897134192461.28907310752-0.002533460295570.423324825229-0.0495628065989-0.5580842166580.104817151237-0.285243369783-0.2625852760260.255052103281-0.02471169185520.607209447071-0.1768180768450.06825122869340.651400708229-0.01655105225170.5218143902-22.0510002098-4.1913667598-39.8751741124
221.78918542370.1035666840330.04919797434762.428492214140.5365411793251.183595056760.003220795465330.509461638393-0.206907767153-0.195603212143-0.2050477731510.4010338682740.231939592458-0.4952237491230.1757058475770.266600345733-0.317015937842-0.02065170431880.529929697642-0.02481244283740.357050753199-51.4743266154-34.1828289373-29.7869895059
230.882727430068-1.64019798557-1.723947105543.032412742673.212887084683.36244590012-0.1219821238681.465128510580.26774663186-1.26969215864-0.04161647867920.197881734118-2.37618020107-0.0695177718140.3930624420941.32357979724-0.4832089911740.1714015904360.962449230372-0.01178700392860.474239330414-28.0708532032-14.273642342-41.3404822396
240.3845238548510.603213960442-0.04054972300690.9810941385120.1988535101490.662597771126-0.08025774674280.172357305360.0903529384640.03920048554690.0416184091532-0.0900949859565-0.0131779871718-0.1626615193340.007002843751540.314397252368-0.0999558245401-0.05888516680430.2813231888790.0397165978680.246881816578-38.46739545172.19471040289-9.59298017508
250.580071995697-0.6306755810060.8541359873070.686088946717-0.9324469639081.26103775625-0.00260788347004-0.11002396373-0.187231814462-0.2653345027810.158918565494-0.536884779110.06725691245940.51331559438-0.1362321919720.94020287662-0.396868430696-0.3165356758131.01157599769-0.1589942283930.997273495331-24.6555781838-44.0300438284-7.10953292154
262.49377925685-0.28598568914-1.547524668633.48805015816-1.44597628111.7304437995-0.5925725358380.7860779352970.0903289185897-0.6572591740090.73195369876-0.823329683147-0.6351237858560.651066459378-0.01212652338811.01000815127-0.2312373598920.01905077725981.02903406333-0.04089748454480.779196118261-31.978138302-49.1212740893-16.8925883352
271.141559179430.463693676135-2.467910709471.32028059346-0.1675649817545.95267002807-0.138701860239-0.342348482106-0.4909436635290.3274678453250.0810291785850.1250681300720.6419475733710.05000198230690.08973873467160.688781299871-0.1895612224320.1030602596320.90245895352-0.1517568950410.428727847336-65.048898178-18.7898948443-2.6443892722
280.8739183118590.200187174223-1.689991737191.56973538915-0.5966402331013.277016424590.05636957125070.0182501270580.05796314786920.1898324051390.07344705732680.453696117294-0.00108344891951-0.36140012599-0.1539424139160.215910070626-0.001225648877120.00728023054250.57662784594-0.05953292601630.387048809829-58.3957659677-9.3765763488-16.0637089964
291.45787150301-0.474002141422-0.5968836770261.916055411860.05756367629880.562708800277-0.2209037964990.163484518402-0.172027403097-0.4162648852610.0568210561944-0.13864632188-0.0828886795999-0.1300673906230.01834217042440.532991244117-1.02501934740.1381721773580.258895813337-0.3246254858860.241658391662-29.3521059011-5.86193851887-33.0037660721
301.728772886360.520687374781-0.3081209448242.849652885110.1215010504471.780583673050.02657043652850.804952501455-0.434080531778-1.01913992961-0.1745911620430.761878760476-0.0309055621537-0.5152252512780.1616267008480.988960900882-0.226037419506-0.1492456447491.03733795084-0.2066747364190.787042543279-29.9694852498-22.2546166943-47.3312417731
313.837191172930.0276758157818-3.322398478680.00082799863714-0.02316923819622.87668676357-0.01601389385850.0640476966015-0.0850885321364-0.08100563553990.1186156733630.07290440025760.07345128549750.0106180300427-0.1047789209141.56331749717-0.0782084455110.2390777442431.42855784331-0.1172341388651.39180148974-15.8121420458-41.407137863-55.0812059548
320.001368793348820.0001552475187470.0001143583664880.0005566051592840.000376173634948-0.000696619830248-0.07094808738110.08356527581870.0115688301186-0.191907284352-0.0361202812821-0.358962860582-0.09667074002080.272688815580.04583999938421.26559681395-0.4644504009070.1666595575711.24805773715-0.04212871019941.46492352157-19.6771478936-33.4665322624-51.1255371586
338.0380185926-0.565348318028-6.6920829530.04928204140230.4794869251415.553833226680.5346845255061.390866564130.852351295586-0.79833263387-0.033394248246-0.723291597443-0.5906029356660.0965993398767-0.5627345596540.518705551673-0.215867120490.1292110598830.8086798299220.09866310423220.695846018846-46.0332243614-16.7823484894-29.6180615773
342.28209368833-1.12231545834-1.593921322221.769001870810.3661114993352.700645451120.0144757739437-0.06542532718020.08011778826530.1140126194820.2761447237650.57573382383-0.116929160252-0.693720777517-0.1502262222320.207717885706-0.2185921648810.2796781708120.500556655228-0.005876046002140.805583416239-61.7273403585-12.9943625408-6.5730167038
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 8 through 27 )AA8 - 27
22chain 'A' and (resid 28 through 52 )AA28 - 52
33chain 'A' and (resid 53 through 72 )AA53 - 72
44chain 'A' and (resid 73 through 77 )AA73 - 77
55chain 'A' and (resid 78 through 82 )AA78 - 82
66chain 'B' and (resid 2 through 207 )BB2 - 2071 - 205
77chain 'B' and (resid 208 through 315 )BB208 - 315206 - 313
88chain 'B' and (resid 316 through 512 )BB316 - 512314 - 510
99chain 'B' and (resid 513 through 870 )BB513 - 870511 - 780
1010chain 'B' and (resid 871 through 1036 )BB871 - 1036781 - 927
1111chain 'B' and (resid 1037 through 1368 )BB1037 - 1368928 - 1259
1212chain 'C' and (resid -9 through -5 )CC-9 - -5
1313chain 'C' and (resid -4 through 0 )CC-4 - 0
1414chain 'C' and (resid 1 through 5 )CC1 - 5
1515chain 'C' and (resid 6 through 10 )CC6 - 10
1616chain 'C' and (resid 11 through 15 )CC11 - 15
1717chain 'C' and (resid 16 through 20 )CC16 - 20
1818chain 'D' and (resid -20 through -3 )DD-20 - -3
1919chain 'D' and (resid -2 through 9 )DD-2 - 9
2020chain 'E' and (resid 2 through 207 )EE2 - 2071 - 206
2121chain 'E' and (resid 208 through 910 )EE208 - 910207 - 717
2222chain 'E' and (resid 911 through 1368 )EE911 - 1368718 - 1166
2323chain 'F' and (resid 6 through 15 )FF6 - 15
2424chain 'F' and (resid 16 through 70 )FF16 - 70
2525chain 'F' and (resid 71 through 75 )FF71 - 75
2626chain 'F' and (resid 76 through 82 )FF76 - 82
2727chain 'G' and (resid -9 through -5 )GG-9 - -5
2828chain 'G' and (resid -4 through 0 )GG-4 - 0
2929chain 'G' and (resid 1 through 10 )GG1 - 10
3030chain 'G' and (resid 11 through 18 )GG11 - 18
3131chain 'G' and (resid 19 through 20 )GG19 - 20
3232chain 'H' and (resid -20 through -16 )HH-20 - -16
3333chain 'H' and (resid -15 through 0 )HH-15 - 0
3434chain 'H' and (resid 1 through 9 )HH1 - 9

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