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- PDB-5dqt: Crystal Structure of Cas-DNA-22 complex -

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Basic information

Entry
Database: PDB / ID: 5dqt
TitleCrystal Structure of Cas-DNA-22 complex
Components
  • CRISPR-associated endonuclease Cas1
  • CRISPR-associated endoribonuclease Cas2
  • DNA (33-MER)
  • DNA (34-MER)
KeywordsHYDROLASE/DNA / protein-DNA complex / HYDROLASE-DNA complex
Function / homology
Function and homology information


CRISPR-cas system / crossover junction DNA endonuclease activity / 5'-flap endonuclease activity / maintenance of CRISPR repeat elements / defense response to virus / endonuclease activity / Hydrolases; Acting on ester bonds / DNA repair / DNA damage response / protein homodimerization activity ...CRISPR-cas system / crossover junction DNA endonuclease activity / 5'-flap endonuclease activity / maintenance of CRISPR repeat elements / defense response to virus / endonuclease activity / Hydrolases; Acting on ester bonds / DNA repair / DNA damage response / protein homodimerization activity / DNA binding / identical protein binding / metal ion binding / cytoplasm
Similarity search - Function
CRISPR-associated protein Cas2 subtype / CRISPR-associated protein (Cas_Cas2CT1978) / CRISPR-associated protein Cas1, ECOLI subtype / CRISPR-associated protein Cas1, type I-E / CRISPR-associated endonuclease Cas1, N-terminal domain / CRISPR-associated endonuclease Cas1, C-terminal domain / CRISPR-associated endonuclease Cas1, N-terminal domain / CRISPR-associated protein Cas1 / CRISPR-associated endonuclease Cas1, C-terminal domain / CRISPR associated protein Cas1 ...CRISPR-associated protein Cas2 subtype / CRISPR-associated protein (Cas_Cas2CT1978) / CRISPR-associated protein Cas1, ECOLI subtype / CRISPR-associated protein Cas1, type I-E / CRISPR-associated endonuclease Cas1, N-terminal domain / CRISPR-associated endonuclease Cas1, C-terminal domain / CRISPR-associated endonuclease Cas1, N-terminal domain / CRISPR-associated protein Cas1 / CRISPR-associated endonuclease Cas1, C-terminal domain / CRISPR associated protein Cas1 / Ribosomal Protein L15; Chain: K; domain 2 / Ribosomal Protein L15; Chain: K; domain 2 / Four Helix Bundle (Hemerythrin (Met), subunit A) / Up-down Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
DNA / DNA (> 10) / CRISPR-associated endoribonuclease Cas2 / CRISPR-associated endonuclease Cas1
Similarity search - Component
Biological speciesEscherichia coli K12 (bacteria)
Escherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.1 Å
AuthorsWang, J. / Li, J. / Zhao, H. / Sheng, G. / Wang, M. / Yin, M. / Wang, Y.
Funding support China, 1items
OrganizationGrant numberCountry
China
CitationJournal: Cell / Year: 2015
Title: Structural and Mechanistic Basis of PAM-Dependent Spacer Acquisition in CRISPR-Cas Systems.
Authors: Wang, J. / Li, J. / Zhao, H. / Sheng, G. / Wang, M. / Yin, M. / Wang, Y.
History
DepositionSep 15, 2015Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Nov 11, 2015Provider: repository / Type: Initial release
Revision 1.1Nov 18, 2015Group: Database references
Revision 1.2Mar 20, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
D: CRISPR-associated endonuclease Cas1
C: CRISPR-associated endonuclease Cas1
A: CRISPR-associated endonuclease Cas1
B: CRISPR-associated endonuclease Cas1
F: CRISPR-associated endoribonuclease Cas2
E: CRISPR-associated endoribonuclease Cas2
L: CRISPR-associated endonuclease Cas1
K: CRISPR-associated endonuclease Cas1
I: CRISPR-associated endonuclease Cas1
J: CRISPR-associated endonuclease Cas1
N: CRISPR-associated endoribonuclease Cas2
M: CRISPR-associated endoribonuclease Cas2
G: DNA (34-MER)
H: DNA (33-MER)
O: DNA (34-MER)
P: DNA (33-MER)


Theoretical massNumber of molelcules
Total (without water)348,99516
Polymers348,99516
Non-polymers00
Water0
1
D: CRISPR-associated endonuclease Cas1
C: CRISPR-associated endonuclease Cas1
A: CRISPR-associated endonuclease Cas1
B: CRISPR-associated endonuclease Cas1
F: CRISPR-associated endoribonuclease Cas2
E: CRISPR-associated endoribonuclease Cas2
G: DNA (34-MER)
H: DNA (33-MER)


Theoretical massNumber of molelcules
Total (without water)174,4978
Polymers174,4978
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area23970 Å2
ΔGint-156 kcal/mol
Surface area59160 Å2
MethodPISA
2
L: CRISPR-associated endonuclease Cas1
K: CRISPR-associated endonuclease Cas1
I: CRISPR-associated endonuclease Cas1
J: CRISPR-associated endonuclease Cas1
N: CRISPR-associated endoribonuclease Cas2
M: CRISPR-associated endoribonuclease Cas2
O: DNA (34-MER)
P: DNA (33-MER)


Theoretical massNumber of molelcules
Total (without water)174,4978
Polymers174,4978
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area23860 Å2
ΔGint-163 kcal/mol
Surface area59940 Å2
MethodPISA
Unit cell
Length a, b, c (Å)71.434, 194.955, 195.202
Angle α, β, γ (deg.)90.000, 90.220, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11chain A and segid A
21chain B and segid B
31chain C and segid C
41chain D and segid D
51chain I and segid I
61chain J and segid J
71chain K and segid K
81chain L and segid L
12chain E and segid E
22chain F and segid F
32chain M and segid M
42chain N and segid N
13chain G and segid G
23chain O and segid O
14chain H and segid H
24chain P and segid P

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-ID
111chain A and segid AA
211chain B and segid BB
311chain C and segid CC
411chain D and segid DD
511chain I and segid II
611chain J and segid JJ
711chain K and segid KK
811chain L and segid LL
112chain E and segid EE
212chain F and segid FF
312chain M and segid MM
412chain N and segid NN
113chain G and segid GG
213chain O and segid OO
114chain H and segid HH
214chain P and segid PP

NCS ensembles :
ID
1
2
3
4

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Components

#1: Protein
CRISPR-associated endonuclease Cas1


Mass: 33235.418 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli K12 (bacteria) / Strain: K12 / Gene: ygbT, cas1, b2755, JW2725 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
References: UniProt: Q46896, Hydrolases; Acting on ester bonds
#2: Protein
CRISPR-associated endoribonuclease Cas2


Mass: 10527.212 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli K12 (bacteria) / Strain: K12 / Gene: ygbF, cas2, b2754, JW5438 / Production host: Escherichia coli (E. coli)
References: UniProt: P45956, Hydrolases; Acting on ester bonds
#3: DNA chain DNA (34-MER)


Mass: 10473.714 Da / Num. of mol.: 2 / Source method: obtained synthetically / Details: DNA-22-F / Source: (synth.) Escherichia coli (E. coli)
#4: DNA chain DNA (33-MER)


Mass: 10027.452 Da / Num. of mol.: 2 / Source method: obtained synthetically / Details: DNA-22-R / Source: (synth.) Escherichia coli (E. coli)

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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: 4.14 Å3/Da / Density % sol: 70.28 %
Crystal growTemperature: 289 K / Method: vapor diffusion, hanging drop / pH: 5.6
Details: 5% PEG8000,50mM Mes,200mM Potassium chloride,10mM Magnesium chloride

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.979 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: May 30, 2015 / Details: Mono-chromator and mirrors
RadiationMonochromator: SAGITALLY FOCUSED Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 3.1→50 Å / Num. obs: 91533 / % possible obs: 93.3 % / Redundancy: 3 % / Biso Wilson estimate: 98.11 Å2 / Rmerge(I) obs: 0.082 / Rpim(I) all: 0.051 / Rrim(I) all: 0.097 / Χ2: 1.34 / Net I/av σ(I): 14.088 / Net I/σ(I): 11.2 / Num. measured all: 274007
Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allCC1/2Rpim(I) allRrim(I) allΧ2% possible all
3.1-3.152.80.6747560.3550.4510.8130.65996.7
3.15-3.212.80.6146920.4590.410.740.67796.9
3.21-3.272.80.59247530.5220.3940.7150.77696.2
3.27-3.342.80.546220.6380.3380.6070.70395.8
3.34-3.412.80.43247450.7250.290.5230.73495.7
3.41-3.492.70.37644420.830.2530.4560.892.1
3.49-3.582.40.35739630.8470.250.4390.80780.7
3.58-3.682.70.24839030.880.160.2971.14680.2
3.68-3.783.10.16641990.9230.1020.1960.97584.9
3.78-3.912.80.21843340.9230.140.260.9789.4
3.91-4.042.60.16842270.9580.1110.2021.8585.8
4.04-4.2130.13145530.9760.0820.1560.98193
4.21-4.43.10.10946710.9840.0680.1291.04395.6
4.4-4.633.20.08846860.990.0540.1041.06595.8
4.63-4.923.20.08147310.9910.050.0961.30396.7
4.92-5.33.30.08348160.9890.050.0971.37897.3
5.3-5.833.40.07648210.9920.0460.0891.65298.2
5.83-6.673.40.07148570.9920.0430.0832.03798.7
6.67-8.43.40.05349040.9950.0320.0622.42699.2
8.4-503.40.04448580.9950.0260.0513.22897

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
HKL-2000data scaling
PDB_EXTRACT3.15data extraction
PHASERphasing
HKL-2000data processing
HKL-2000data reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.1→48.8 Å / SU ML: 0.45 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 27.98 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2583 4510 5.01 %
Rwork0.2106 85475 -
obs0.213 89985 93.16 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 227.52 Å2 / Biso mean: 110.3012 Å2 / Biso min: 42.75 Å2
Refinement stepCycle: final / Resolution: 3.1→48.8 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19288 2668 0 0 21956
Num. residues----2673
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00722632
X-RAY DIFFRACTIONf_angle_d1.29131292
X-RAY DIFFRACTIONf_chiral_restr0.0513646
X-RAY DIFFRACTIONf_plane_restr0.0073561
X-RAY DIFFRACTIONf_dihedral_angle_d18.3588469
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A9852X-RAY DIFFRACTION11.347TORSIONAL
12B9852X-RAY DIFFRACTION11.347TORSIONAL
13C9852X-RAY DIFFRACTION11.347TORSIONAL
14D9852X-RAY DIFFRACTION11.347TORSIONAL
15I9852X-RAY DIFFRACTION11.347TORSIONAL
16J9852X-RAY DIFFRACTION11.347TORSIONAL
17K9852X-RAY DIFFRACTION11.347TORSIONAL
18L9852X-RAY DIFFRACTION11.347TORSIONAL
21E1693X-RAY DIFFRACTION11.347TORSIONAL
22F1693X-RAY DIFFRACTION11.347TORSIONAL
23M1693X-RAY DIFFRACTION11.347TORSIONAL
24N1693X-RAY DIFFRACTION11.347TORSIONAL
31G654X-RAY DIFFRACTION11.347TORSIONAL
32O654X-RAY DIFFRACTION11.347TORSIONAL
41H630X-RAY DIFFRACTION11.347TORSIONAL
42P630X-RAY DIFFRACTION11.347TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
3.1-3.13520.38521420.33332908305097
3.1352-3.17210.35651490.33262896304597
3.1721-3.21080.34881570.30842975313297
3.2108-3.25140.3661560.30533019317596
3.2514-3.29420.3651340.29792872300696
3.2942-3.33930.33931470.28542894304196
3.3393-3.3870.34691520.29132940309295
3.387-3.43750.36331760.30932830300694
3.4375-3.49120.40191740.37482732290690
3.4912-3.54850.48341370.42212495263281
3.5485-3.60960.49371020.46722032213466
3.6096-3.67520.48471500.4352919306996
3.6752-3.74590.48211450.40282689283488
3.7459-3.82230.32071290.33612303243276
3.8223-3.90540.29191570.23462944310196
3.9054-3.99620.27661490.2442544269383
3.9962-4.09610.26441300.2122730286090
4.0961-4.20680.23211530.18632934308795
4.2068-4.33050.23621520.18692897304995
4.3305-4.47020.21871400.17132984312496
4.4702-4.62990.20251670.15792892305996
4.6299-4.81510.19911580.15022958311697
4.8151-5.0340.21741700.16582940311097
5.034-5.29910.23641570.16712973313098
5.2991-5.63070.23171520.16393034318698
5.6307-6.06470.2651520.18193047319999
6.0647-6.67360.25491490.1833024317399
6.6736-7.63610.22261750.16143064323999
7.6361-9.60870.1691450.12923062320799
9.6087-48.80620.16571540.15042944309894
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
15.6732-0.82873.17375.50533.33593.9165-0.32190.13280.5333-0.33710.03120.3464-0.8969-0.17070.21690.86320.04480.05550.44990.19780.6935104.517285.423771.4799
22.8285-0.98771.94110.2369-1.45071.4270.0460.15340.20150.1415-0.1583-0.3694-0.01690.4165-0.01850.80.06470.03811.0251-0.00251.0201132.127173.367467.1869
30.87261.38921.87374.5831-0.81886.6005-0.06980.04950.1026-0.21320.2782-0.65990.1760.9584-0.00830.46640.08260.04910.82180.10540.8761128.583581.305270.6873
43.15520.5269-0.71313.87480.26284.90010.11010.20580.1217-0.0775-0.1573-0.26390.4022-0.02510.07780.74820.08160.0050.55450.08660.5837101.640167.509681.0488
58.5236-5.1922-3.90296.24174.23756.72880.1710.308-0.2786-0.2621-0.4201-0.3069-0.1216-0.26340.23950.83520.0672-0.10990.47350.00950.6256111.358963.673662.241
63.2559-1.547-1.41246.26421.84293.7030.9330.6015-0.7462-0.8756-0.51730.40150.03770.1972-0.49181.19040.0459-0.07970.9532-0.02790.7609100.647850.997847.568
74.79382.15673.59465.4219-1.30584.43450.02-0.1080.72350.0693-0.05180.46390.32-0.21240.03020.72680.084-0.01990.6592-0.00620.611996.42761.245958.5659
88.2750.1675-1.09142.0469-2.50463.5971-0.4493-0.6938-0.29260.23150.31420.1590.487-0.2739-0.05290.8855-0.0513-0.13750.7532-0.13840.661495.555253.370865.4132
94.3251-0.3052-0.80433.57752.09442.61580.46440.60280.1385-0.01930.02750.21790.37260.1803-0.33250.9310.0197-0.16490.83560.07210.619291.121425.7252134.971
105.19320.01211.82464.56543.2114.29060.5217-1.291-0.19151.5673-0.7097-0.64891.818-0.894-0.40571.0285-0.0659-0.09530.77540.17060.750190.274124.194136.7556
114.6248-1.0198-0.40143.23552.63682.7730.1201-0.8887-0.85880.56080.22480.32410.32830.4579-0.31520.8001-0.0575-0.10650.630.18150.511391.90923.9055126.9241
124.49321.655-0.73024.42542.14322.31720.2779-0.3121-0.27380.5291-0.22050.60780.2796-0.46390.00490.704-0.0319-0.18590.84610.25581.008877.495415.7478118.6506
136.86490.7108-0.47833.78340.19673.0379-0.1808-0.7211-0.96260.70420.42680.1491.1238-0.82290.29720.7674-0.1374-0.01291.26470.00781.280957.00289.7262120.2192
143.5961.84421.61015.90740.23610.45810.362-0.54850.72360.2254-0.31570.1375-0.2545-0.1452-0.68281.02210.05940.22721.44170.25331.48554.211831.3967120.2932
151.3591-2.04660.12797.3511.72093.13080.3604-0.4056-0.1655-0.6246-0.09010.4335-0.3406-0.5817-0.14030.59250.0105-0.04060.92680.02731.086368.696824.4952119.9746
162.0734-2.3274-0.22936.62262.01922.751-0.6703-1.14350.2701-1.7731.36661.07960.1074-0.22090.06730.02470.2414-0.00841.40910.16131.087561.871830.3103127.4144
173.3233-2.0799-0.05736.11320.76864.696-0.0881-0.52990.2533-0.28570.3163-0.622-0.7805-0.1574-0.24090.9316-0.04370.06151.00070.03040.706170.37933.8114132.9305
180.8988-1.7867-0.02754.30651.12872.7951-0.0132-0.2770.0012-0.26160.03630.6231.105-1.1114-0.0280.809-0.07150.06740.9820.230.78770.57459.3403126.2133
192.07850.4256-1.38845.6877-1.68115.37110.3305-0.0851-0.1897-0.3159-0.0644-0.2772-0.1674-0.0059-0.20660.53140.0246-0.14780.60390.06540.576493.777634.2241114.3987
206.41152.63060.94674.5562.72053.12010.08250.268-0.3218-0.09490.22950.04280.2884-0.26270.14630.71580.0636-0.00740.5359-0.0080.603184.183715.4569110.4191
217.25660.1724-1.61392.86080.50374.9660.29740.5592-0.3892-0.4381-0.2850.34540.4010.24910.1871.13490.0121-0.06110.82260.02991.039994.87270.33797.7373
227.54690.001-0.73213.8321-1.4473.7486-0.20530.0897-0.57860.8672-0.4988-1.003-1.39740.02570.13071.25410.1549-0.09940.99610.27921.0916112.21788.4417113.2527
239.238-0.4283-0.07882.4215-0.1992.13130.4852-0.4716-0.5642-0.2221-0.20060.0578-0.2266-0.1016-0.16340.83390.0333-0.08590.5968-0.00850.74994.819312.9221106.8864
243.2725-2.02010.74.594-0.37513.549-0.08620.37921.131-0.26150.0453-0.23830.10260.13940.02760.8830.041-0.05250.5825-0.04130.826199.208118.3565100.4408
258.4732-2.7235-0.96892.3786-1.07632.5723-0.1072-0.05270.39590.78830.06390.54820.52830.19760.07350.81860.1121-0.05890.51620.1960.820391.596449.9574101.6378
263.1165-0.64532.86832.0137-2.78485.2721-0.23430.504-0.2175-0.08050.98281.2514-0.3440.39490.0250.84660.17690.10550.62530.00830.770788.279645.6826110.1353
272.81154.03840.14538.354-2.07033.1982-0.46320.9037-0.65660.76940.92530.3485-1.26920.157-0.61550.8582-0.06410.190.6943-0.08250.569996.194446.1406103.3469
286.5381-3.8027-4.86999.55361.87465.98980.29270.1192-0.4617-1.20320.2420.93670.1794-0.797-0.22220.4861-0.1084-0.14870.82740.09680.655382.882844.6935100.3932
295.3044-0.10090.92743.13122.78182.9197-0.1358-1.02810.2521-0.58460.61181.6085-0.69460.44970.270.91460.0921-0.09220.71920.23070.990386.753553.3465100.765
303.22750.38350.59645.39042.71372.30120.01691.60020.4835-1.58290.05450.3787-1.0488-1.1320.02910.99340.065-0.15390.9610.14330.94490.095551.244988.7059
314.3781-4.0029-5.03558.39140.86778.3058-0.3715-0.5452-0.92640.17490.4499-0.02991.0328-0.2929-0.83411.06860.1355-0.18640.5850.12520.904988.193663.620293.7318
322.5057-1.4461-1.89042.14281.94711.71150.82130.7883-0.8745-0.4682-0.7963-2.3240.60330.60080.11191.2595-0.0048-0.24180.67090.17051.215390.522763.846388.8149
339.03972.95013.22632.6927-0.51988.1084-0.1242-1.28750.4164-0.6493-0.5730.3169-1.6152-0.51280.32040.84410.0847-0.00820.7070.14830.5887103.99954.73796.9176
346.67210.2722-0.05693.5612-2.57553.69870.17560.0167-0.2171-0.1869-0.5260.312-0.39010.48810.30180.9445-0.14180.02650.6722-0.08460.6489103.073459.474592.8591
354.14821.81420.67262.54141.54077.0257-0.302-0.2788-0.7854-0.5905-0.1848-0.29541.63560.92270.3240.85330.27940.03780.65040.16650.6858112.747353.409591.6589
367.85133.73530.48772.65361.93455.8364-0.0234-0.1291-0.56920.2387-0.2557-0.9917-0.09190.2741-0.0940.70.09570.06810.87770.18390.8474106.706747.539498.7956
378.43453.00994.54334.59475.64587.1013-0.5493-1.7731-2.32891.1388-0.02-2.66870.4963-0.0666-0.07971.02340.08110.03430.7483-0.02981.1564108.060646.3618100.3919
384.66452.57732.55564.6828-2.23715.3239-0.52360.22380.60480.097-0.68850.1057-1.78110.3081.16950.9481-0.0449-0.21990.8670.1440.7896107.443546.7785110.6524
394.22933.35930.93586.52695.34865.65080.7320.50160.0911-1.0401-1.0249-1.2911-0.4365-2.6320.01110.92250.2187-0.12151.16840.15610.6439105.183541.7616110.8326
405.32350.3860.57764.3889-1.49895.328-0.01740.2516-0.575-0.07290.1608-0.00481.2051-0.4204-0.19550.67340.0073-0.02970.531-0.09930.743171.524316.8088169.7044
416.40022.81352.68073.9420.63685.8319-0.83910.335-0.7086-0.55980.70571.01820.0642-1.3477-0.16850.59970.1162-0.13121.0968-0.18080.80559.033532.4453153.5106
422.3660.41-0.26781.26630.9590.0806-0.08320.11240.37950.1535-0.20410.70790.1369-0.38790.23230.76650.0137-0.04120.9397-0.05051.123542.248727.4473166.952
433.10360.4878-1.12023.87440.973.4008-0.3562-0.1302-0.14160.3293-0.08340.54460.1978-0.61740.28070.70860.01370.00810.699-0.17691.043249.660218.2581170.1859
443.8657-0.4226-1.5673.08381.46457.18750.03720.14980.0198-0.1984-0.1882-0.03920.17750.22850.15040.83130.0257-0.04020.5055-0.03310.610175.909533.7786178.6722
455.906-2.29713.43373.0667-2.64814.47020.12780.17670.1852-0.1888-0.44690.5702-0.68060.0148-0.1611.00430.09480.00960.81360.02560.815465.632838.0402159.9033
464.5236-0.3948-0.19885.3654-0.83566.0027-0.11810.57121.4745-0.73150.01670.6779-0.6396-0.89480.04931.22730.0547-0.00411.06930.0640.957570.54352.2259144.5691
478.7198-0.49634.61952.9835-0.56665.03491.29030.63740.5964-0.3836-0.9962-0.08290.49690.3449-0.03581.2247-0.01810.11241.1035-0.1010.874484.883848.2032144.9733
484.29210.40790.35825.4941-0.08083.78650.2414-0.3410.6221.5147-0.0012-0.25220.64050.5342-0.05131.36740.07230.14571.1209-0.13781.129494.407935.0691152.8364
495.08841.70140.22642.7789-0.48542.63060.73830.4271-0.69040.37-0.37310.0799-0.26250.0703-0.11950.58680.0802-0.07380.7905-0.06670.662676.543339.639158.2607
507.43072.65651.01644.4710.50162.99240.25570.87110.4708-0.6373-0.5332-1.0034-0.1111.2261-0.03780.83510.14860.03910.98280.15860.726686.556444.5746158.6205
513.86590.07751.74045.82121.67483.9154-0.8782-0.81271.63230.4832-0.07080.0623-1.105-0.09210.11561.02780.02170.28250.7653-0.02340.795475.159749.9709163.2987
526.4973-0.98030.02213.0717-3.69193.68130.2333-0.70540.28610.7858-0.17840.3366-0.8842-0.26420.05480.7662-0.03890.0710.6408-0.1640.519386.069776.6758230.1397
534.14140.89530.73450.20450.16411.07110.1744-0.04070.0525-0.0183-0.208-0.36130.03920.6395-0.06390.71560.05140.06791.17480.03871.1723114.305585.9189217.3007
542.33710.1303-0.11593.5194-2.94312.49420.0724-0.2034-0.248-1.1608-0.30080.14640.5987-0.4694-0.4081.38060.2735-0.07431.3799-0.24471.2358121.036263.1456217.7568
552.38070.63590.19634.21430.95953.69640.0327-0.5140.0026-0.35580.1591-0.58090.3880.3697-0.1820.53430.05440.09480.9669-0.03980.7852109.703476.9596223.1625
563.3295-0.6793-0.77488.37630.09395.26270.0935-0.24020.2208-0.0161-0.04330.2730.5970.0583-0.01570.6644-0.02630.04710.5215-0.04520.48383.199267.1155212.1598
579.07724.3905-3.06197.598-3.5865.93580.0843-0.15320.11880.1290.0862-0.22690.03630.644-0.33980.79090.07320.01590.6571-0.04580.587393.150685.7728208.132
583.9909-1.64570.99092.5457-0.24294.6372-0.14140.05930.3045-0.1325-0.0521-0.024-0.1599-0.30940.09230.94190.10690.01140.7033-0.1170.857977.74495.5375200.8356
597.29910.9664-0.19194.14930.70212.75920.22320.5784-0.5402-0.63160.0431-0.07560.0248-0.1794-0.26010.91190.02940.1530.55440.09950.706681.112485.9812199.7907
609.3215-5.23246.15193.0218-3.22214.1567-0.4054-0.637-0.2530.90990.4056-0.5167-0.0591-0.2086-0.12371.07610.1380.03940.5899-0.16820.777285.822551.3738199.2927
611.1766-0.4486-0.03422.009-3.65627.2029-1.1696-0.9558-0.20691.57031.205-0.9821-0.8649-1.311-0.47191.13990.2092-0.31240.46820.04390.719389.000955.6758207.7819
629.55152.2605-0.12636.44812.97094.6575-0.3266-0.47131.2227-0.31010.91660.23230.24830.548-0.37710.5489-0.098-0.13260.51090.02770.465581.165255.1492200.9423
632.1655-1.28262.22236.5217-2.86083.13510.24560.94840.2186-0.2293-0.06-0.7945-1.32151.8565-0.27250.6561-0.20310.09220.99980.03930.618194.61756.5652198.1859
644.47-2.04114.02222.45-2.2213.96340.33270.1943-0.2103-0.19490.1717-0.4881.02620.3802-0.87250.7750.0156-0.03811.0708-0.3510.847888.398949.5764192.1471
652.3337-1.0651.5749.5862-1.20860.92770.19770.2755-1.0592-0.0820.5951-0.09660.01760.4094-0.53030.94850.1426-0.04870.783-0.22070.926789.447841.9516190.1854
664.1088-3.39444.01823.0423-3.49233.92321.2697-0.91371.0258-0.4863-0.71681.119-1.7202-0.0266-0.25571.0848-0.10410.19860.8028-0.05940.798286.636637.7684187.577
674.69053.6519-2.10183.6469-0.10134.9415-0.0153-0.23250.13480.61410.33030.05091.2504-0.17150.24680.84760.02180.04670.7171-0.12070.692673.498446.9284194.4515
688.95721.60041.16824.46010.44180.88090.1713-0.1182-0.0254-0.0061-0.66740.02290.4379-0.48740.31831.0006-0.1120.0160.48680.01020.520874.527441.8155190.408
695.33653.7259-2.70572.8756-1.84651.79030.1954-0.1450.8484-0.4784-0.43571.31750.1142-0.18370.36870.97460.087-0.12730.5675-0.16260.664868.148651.339192.4639
702.69662.5713-2.06482.1893-1.78056.4205-0.024-0.70740.4941-0.1655-0.29920.954-0.45980.43130.00890.66320.0280.0740.9813-0.25540.949169.659456.0752203.3725
712.66011.6558-1.79394.6603-4.51396.03821.53910.48880.5389-1.07891.5924-0.3366-0.05182.11130.97591.04240.5005-0.33131.1762-0.2980.873472.560258.0799208.0702
727.6752-2.7315-6.01060.88511.94049.5875-0.30290.344-0.5885-2.8765-0.5090.74121.9328-1.15460.97711.7585-0.00860.06740.9998-0.16061.021585.015535.7605148.526
735.93162.1617-0.39633.47931.09984.04240.5546-0.49481.48130.076-0.55080.8845-2.03850.809-0.10521.5083-0.16320.29770.8254-0.04811.130189.279453.2917126.1685
746.56546.0513-7.35576.1935-5.57937.90610.7282-0.77170.60650.8364-0.61650.7137-0.72461.23760.01971.2981-0.05650.01421.08240.06610.8623107.253876.5881100.8912
754.132.22695.11179.059-0.22768.03272.1564-1.0109-1.57561.4978-1.77631.82351.08980.7996-0.71251.7648-0.2490.15971.3363-0.28351.1916129.329469.655380.4473
763.07041.3603-2.29452.91761.04293.5724-0.52320.0869-0.1865-3.2626-0.0130.04781.89023.02150.94761.6271-0.18520.00421.2544-0.19241.2875110.7668101.601882.5224
773.52193.6039-2.96274.0501-5.28627.89011.0778-1.08750.57060.8841-0.21630.9866-0.66841.0601-0.83681.306-0.010.20940.8962-0.09890.815899.896469.358110.8404
784.70874.52283.81194.72435.15885.4437-0.01781.09820.60910.0750.7513-0.0143-0.815-0.385-0.56011.3112-0.04650.04721.25330.01791.098274.145139.3557123.343
798.6025-7.5931-0.23576.91921.87459.20241.19060.57790.8993-0.5748-0.1002-2.2585-1.72290.4976-1.03871.3355-0.0728-0.00461.13630.161.217292.096665.6376246.2287
802.81172.22012.88746.52245.85853.94721.0892-0.6847-0.76360.7259-0.919-1.03311.0853-1.2897-0.33911.5394-0.1571-0.1230.89880.0550.967981.614337.3976213.8724
813.8672-2.14913.43267.3972-7.91939.25870.071-0.40390.10770.7173-0.34510.8549-0.7512-0.3331.05251.2822-0.0776-0.11741.00490.01050.895456.046324.9063183.7781
822.62821.27040.45545.82266.68148.50751.50380.24180.3758-3.3578-1.2411-1.0307-1.9574-3.02680.12261.3961-0.02830.00071.23830.27461.297967.007-0.2654180.2122
833.04743.89213.97964.88965.13165.15770.7537-0.5169-0.55290.7944-0.175-0.94210.4594-0.7472-0.64031.3287-0.0176-0.10730.95590.04730.96281.827737.3493211.8191
849.07194.68662.83333.1551.18670.9271-0.96125.2445-1.2375-2.71930.76351.1835.5014-1.5661-0.39472.0711-0.1276-0.03221.5302-0.07411.3415110.514868.1076214.1369
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-ID
1X-RAY DIFFRACTION1chain 'D' and (resid 15 through 78 )D
2X-RAY DIFFRACTION2chain 'D' and (resid 79 through 213 )D
3X-RAY DIFFRACTION3chain 'D' and (resid 214 through 281 )D
4X-RAY DIFFRACTION4chain 'C' and (resid 2 through 78 )C
5X-RAY DIFFRACTION5chain 'C' and (resid 79 through 108 )C
6X-RAY DIFFRACTION6chain 'C' and (resid 109 through 155 )C
7X-RAY DIFFRACTION7chain 'C' and (resid 156 through 227 )C
8X-RAY DIFFRACTION8chain 'C' and (resid 228 through 279 )C
9X-RAY DIFFRACTION9chain 'A' and (resid 15 through 36 )A
10X-RAY DIFFRACTION10chain 'A' and (resid 37 through 54 )A
11X-RAY DIFFRACTION11chain 'A' and (resid 55 through 78 )A
12X-RAY DIFFRACTION12chain 'A' and (resid 79 through 108 )A
13X-RAY DIFFRACTION13chain 'A' and (resid 109 through 133 )A
14X-RAY DIFFRACTION14chain 'A' and (resid 134 through 174 )A
15X-RAY DIFFRACTION15chain 'A' and (resid 175 through 213 )A
16X-RAY DIFFRACTION16chain 'A' and (resid 214 through 242 )A
17X-RAY DIFFRACTION17chain 'A' and (resid 243 through 259 )A
18X-RAY DIFFRACTION18chain 'A' and (resid 260 through 281 )A
19X-RAY DIFFRACTION19chain 'B' and (resid 2 through 78 )B
20X-RAY DIFFRACTION20chain 'B' and (resid 79 through 108 )B
21X-RAY DIFFRACTION21chain 'B' and (resid 109 through 155 )B
22X-RAY DIFFRACTION22chain 'B' and (resid 156 through 174 )B
23X-RAY DIFFRACTION23chain 'B' and (resid 175 through 227 )B
24X-RAY DIFFRACTION24chain 'B' and (resid 228 through 281 )B
25X-RAY DIFFRACTION25chain 'F' and (resid 1 through 12 )F
26X-RAY DIFFRACTION26chain 'F' and (resid 13 through 22 )F
27X-RAY DIFFRACTION27chain 'F' and (resid 23 through 36 )F
28X-RAY DIFFRACTION28chain 'F' and (resid 37 through 50 )F
29X-RAY DIFFRACTION29chain 'F' and (resid 51 through 61 )F
30X-RAY DIFFRACTION30chain 'F' and (resid 62 through 73 )F
31X-RAY DIFFRACTION31chain 'F' and (resid 74 through 83 )F
32X-RAY DIFFRACTION32chain 'F' and (resid 84 through 93 )F
33X-RAY DIFFRACTION33chain 'E' and (resid 1 through 12 )E
34X-RAY DIFFRACTION34chain 'E' and (resid 13 through 36 )E
35X-RAY DIFFRACTION35chain 'E' and (resid 37 through 50 )E
36X-RAY DIFFRACTION36chain 'E' and (resid 51 through 67 )E
37X-RAY DIFFRACTION37chain 'E' and (resid 68 through 73 )E
38X-RAY DIFFRACTION38chain 'E' and (resid 74 through 83 )E
39X-RAY DIFFRACTION39chain 'E' and (resid 84 through 93 )E
40X-RAY DIFFRACTION40chain 'L' and (resid 15 through 88 )L
41X-RAY DIFFRACTION41chain 'L' and (resid 89 through 108 )L
42X-RAY DIFFRACTION42chain 'L' and (resid 109 through 226 )L
43X-RAY DIFFRACTION43chain 'L' and (resid 227 through 281 )L
44X-RAY DIFFRACTION44chain 'K' and (resid 2 through 78 )K
45X-RAY DIFFRACTION45chain 'K' and (resid 79 through 108 )K
46X-RAY DIFFRACTION46chain 'K' and (resid 109 through 133 )K
47X-RAY DIFFRACTION47chain 'K' and (resid 134 through 155 )K
48X-RAY DIFFRACTION48chain 'K' and (resid 156 through 174 )K
49X-RAY DIFFRACTION49chain 'K' and (resid 175 through 213 )K
50X-RAY DIFFRACTION50chain 'K' and (resid 214 through 244 )K
51X-RAY DIFFRACTION51chain 'K' and (resid 245 through 279 )K
52X-RAY DIFFRACTION52chain 'I' and (resid 15 through 78 )I
53X-RAY DIFFRACTION53chain 'I' and (resid 79 through 153 )I
54X-RAY DIFFRACTION54chain 'I' and (resid 154 through 174 )I
55X-RAY DIFFRACTION55chain 'I' and (resid 175 through 281 )I
56X-RAY DIFFRACTION56chain 'J' and (resid 2 through 78 )J
57X-RAY DIFFRACTION57chain 'J' and (resid 79 through 108 )J
58X-RAY DIFFRACTION58chain 'J' and (resid 109 through 198 )J
59X-RAY DIFFRACTION59chain 'J' and (resid 199 through 281 )J
60X-RAY DIFFRACTION60chain 'N' and (resid 1 through 12 )N
61X-RAY DIFFRACTION61chain 'N' and (resid 13 through 22 )N
62X-RAY DIFFRACTION62chain 'N' and (resid 23 through 36 )N
63X-RAY DIFFRACTION63chain 'N' and (resid 37 through 50 )N
64X-RAY DIFFRACTION64chain 'N' and (resid 51 through 67 )N
65X-RAY DIFFRACTION65chain 'N' and (resid 68 through 85 )N
66X-RAY DIFFRACTION66chain 'N' and (resid 86 through 92 )N
67X-RAY DIFFRACTION67chain 'M' and (resid 1 through 12 )M
68X-RAY DIFFRACTION68chain 'M' and (resid 13 through 36 )M
69X-RAY DIFFRACTION69chain 'M' and (resid 37 through 67 )M
70X-RAY DIFFRACTION70chain 'M' and (resid 68 through 85 )M
71X-RAY DIFFRACTION71chain 'M' and (resid 86 through 92 )M
72X-RAY DIFFRACTION72chain 'G' and (resid 2 through 6 )G
73X-RAY DIFFRACTION73chain 'G' and (resid 7 through 16 )G
74X-RAY DIFFRACTION74chain 'G' and (resid 17 through 31 )G
75X-RAY DIFFRACTION75chain 'G' and (resid 32 through 34 )G
76X-RAY DIFFRACTION76chain 'H' and (resid 1 through 5 )H
77X-RAY DIFFRACTION77chain 'H' and (resid 6 through 25 )H
78X-RAY DIFFRACTION78chain 'H' and (resid 26 through 33 )H
79X-RAY DIFFRACTION79chain 'O' and (resid 2 through 6 )O
80X-RAY DIFFRACTION80chain 'O' and (resid 7 through 26 )O
81X-RAY DIFFRACTION81chain 'O' and (resid 27 through 34 )O
82X-RAY DIFFRACTION82chain 'P' and (resid 1 through 5 )P
83X-RAY DIFFRACTION83chain 'P' and (resid 6 through 30 )P
84X-RAY DIFFRACTION84chain 'P' and (resid 31 through 33 )P

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