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- PDB-5h9e: Crystal structure of E. coli Cascade bound to a PAM-containing ds... -

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Basic information

Entry
Database: PDB / ID: 5h9e
TitleCrystal structure of E. coli Cascade bound to a PAM-containing dsDNA target (32-nt spacer) at 3.20 angstrom resolution.
Components
  • (CRISPR system Cascade subunit ...) x 5
  • (DNA (47-MER) ...) x 2
  • crRNA (61-MER)
KeywordsImmune System/RNA / CRISPR Cascade / Immune System-RNA Complex
Function / homology
Function and homology information


CRISPR-cas system / DNA/RNA hybrid binding / maintenance of CRISPR repeat elements / RNA processing / RNA endonuclease activity / defense response to virus / Hydrolases; Acting on ester bonds / nucleic acid binding / protein-containing complex / DNA binding ...CRISPR-cas system / DNA/RNA hybrid binding / maintenance of CRISPR repeat elements / RNA processing / RNA endonuclease activity / defense response to virus / Hydrolases; Acting on ester bonds / nucleic acid binding / protein-containing complex / DNA binding / RNA binding / zinc ion binding
Similarity search - Function
CRISPR-associated protein Cse2 / Alpha-Beta Plaits - #2660 / CRISPR-associated protein, CT1975 / CT1975-like protein / CRISPR-associated protein, CasD / CRISPR-associated protein Cse2 / Cse2 superfamily / CRISPR-associated protein Cse2 (CRISPR_cse2) / CRISPR-associated protein Cse1 / CRISPR-associated protein Cse1 (CRISPR_cse1) ...CRISPR-associated protein Cse2 / Alpha-Beta Plaits - #2660 / CRISPR-associated protein, CT1975 / CT1975-like protein / CRISPR-associated protein, CasD / CRISPR-associated protein Cse2 / Cse2 superfamily / CRISPR-associated protein Cse2 (CRISPR_cse2) / CRISPR-associated protein Cse1 / CRISPR-associated protein Cse1 (CRISPR_cse1) / CRISPR-associated protein Cse3 / CRISPR associated protein / CRISPR_assoc / CRISPR-associated protein, Cas5 / CRISPR-associated protein (Cas_Cas5) / CRISPR-associated protein Cas5, N-terminal / Peroxidase; domain 1 / Alpha-Beta Plaits / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
DNA / DNA (> 10) / RNA / RNA (> 10) / CRISPR system Cascade subunit CasB / CRISPR system Cascade subunit CasE / CRISPR system Cascade subunit CasD / CRISPR system Cascade subunit CasC / CRISPR system Cascade subunit CasA
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.21 Å
AuthorsHayes, R.P. / Xiao, Y. / Ding, F. / van Erp, P.B.G. / Rajashankar, K. / Bailey, S. / Wiedenheft, B. / Ke, A.
CitationJournal: Nature / Year: 2016
Title: Structural basis for promiscuous PAM recognition in type I-E Cascade from E. coli.
Authors: Hayes, R.P. / Xiao, Y. / Ding, F. / van Erp, P.B. / Rajashankar, K. / Bailey, S. / Wiedenheft, B. / Ke, A.
History
DepositionDec 28, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 17, 2016Provider: repository / Type: Initial release
Revision 1.1Feb 24, 2016Group: Database references
Revision 1.2Mar 9, 2016Group: Database references
Revision 1.3Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model / pdbx_struct_oper_list / struct_conn / struct_conn_type
Item: _chem_comp.type / _citation.journal_id_CSD ..._chem_comp.type / _citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: CRISPR system Cascade subunit CasA
B: CRISPR system Cascade subunit CasB
C: CRISPR system Cascade subunit CasB
D: CRISPR system Cascade subunit CasC
E: CRISPR system Cascade subunit CasC
F: CRISPR system Cascade subunit CasC
G: CRISPR system Cascade subunit CasC
H: CRISPR system Cascade subunit CasC
I: CRISPR system Cascade subunit CasC
J: CRISPR system Cascade subunit CasD
L: crRNA (61-MER)
M: DNA (47-MER) Non-target
N: DNA (47-MER) Target
K: CRISPR system Cascade subunit CasE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)434,99615
Polymers434,93114
Non-polymers651
Water0
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area62890 Å2
ΔGint-275 kcal/mol
Surface area125820 Å2
MethodPISA
Unit cell
Length a, b, c (Å)92.807, 149.825, 404.101
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP22121

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Components

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CRISPR system Cascade subunit ... , 5 types, 11 molecules ABCDEFGHIJK

#1: Protein CRISPR system Cascade subunit CasA / CRISPR type I-E/Ecoli-associated protein CasA/Cse1 / CRISPR-associated protein CasA/Cse1


Mass: 55964.957 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (strain K12) (bacteria)
Strain: K12 / Gene: casA, cse1, ygcL, b2760, JW2730 / Production host: Escherichia coli (E. coli) / References: UniProt: Q46901
#2: Protein CRISPR system Cascade subunit CasB


Mass: 21207.279 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (strain K12) (bacteria)
Strain: K12 / Gene: casB, cse2, ygcK, b2759, JW2729 / Production host: Escherichia coli (E. coli) / References: UniProt: P76632
#3: Protein
CRISPR system Cascade subunit CasC


Mass: 40071.402 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (strain K12) (bacteria)
Strain: K12 / Gene: casC, cas4, cse4, ygcJ, b2758, JW2728 / Production host: Escherichia coli (E. coli) / References: UniProt: Q46899
#4: Protein CRISPR system Cascade subunit CasD


Mass: 25239.803 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (strain K12) (bacteria)
Strain: K12 / Gene: casD, cas5, ygcI, b2757, JW5844 / Production host: Escherichia coli (E. coli) / References: UniProt: Q46898
#8: Protein CRISPR system Cascade subunit CasE / CasE endoRNase / crRNA endonuclease


Mass: 22324.002 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (strain K12) (bacteria)
Strain: K12 / Gene: casE, cas6e, ygcH, b2756, JW2726 / Production host: Escherichia coli (E. coli)
References: UniProt: Q46897, Hydrolases; Acting on ester bonds

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DNA (47-MER) ... , 2 types, 2 molecules MN

#6: DNA chain DNA (47-MER) Non-target


Mass: 14447.288 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Escherichia coli (E. coli)
#7: DNA chain DNA (47-MER) Target


Mass: 14434.274 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Escherichia coli (E. coli)

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RNA chain / Non-polymers , 2 types, 2 molecules L

#5: RNA chain crRNA (61-MER)


Mass: 19677.646 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Production host: Escherichia coli (E. coli)
#9: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Zn

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.27 Å3/Da / Density % sol: 62.35 %
Crystal growTemperature: 291.95 K / Method: vapor diffusion, hanging drop / pH: 6.2 / Details: 1.6 M Na/K Phosphate

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.979 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Aug 25, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 3.2→50.085 Å / Num. obs: 90280 / % possible obs: 96.8 % / Redundancy: 3.6 % / Rmerge(I) obs: 0.265 / Net I/σ(I): 5.8

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Processing

Software
NameVersionClassification
PHENIX1.8.4_1496refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5H9F
Resolution: 3.21→50.085 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 23.38 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.247 1997 2.22 %
Rwork0.209 --
obs0.21 90154 97.2 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.21→50.085 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms24709 2507 1 0 27217
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00527955
X-RAY DIFFRACTIONf_angle_d0.9538390
X-RAY DIFFRACTIONf_dihedral_angle_d16.59710389
X-RAY DIFFRACTIONf_chiral_restr0.0344401
X-RAY DIFFRACTIONf_plane_restr0.0044569
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.2137-3.29410.34981270.28215612X-RAY DIFFRACTION88
3.2941-3.38310.32781410.27226209X-RAY DIFFRACTION97
3.3831-3.48260.29021380.25226168X-RAY DIFFRACTION96
3.4826-3.5950.25951440.23416325X-RAY DIFFRACTION99
3.595-3.72350.29211430.22356351X-RAY DIFFRACTION99
3.7235-3.87250.2861450.22156379X-RAY DIFFRACTION99
3.8725-4.04870.24981450.20996377X-RAY DIFFRACTION99
4.0487-4.2620.21981420.19356311X-RAY DIFFRACTION98
4.262-4.52890.23321430.17966285X-RAY DIFFRACTION97
4.5289-4.87830.20571450.17216387X-RAY DIFFRACTION98
4.8783-5.36870.21481450.1836410X-RAY DIFFRACTION99
5.3687-6.14440.2411450.19866392X-RAY DIFFRACTION98
6.1444-7.73670.24611450.21166375X-RAY DIFFRACTION96
7.7367-50.09070.2141490.20036576X-RAY DIFFRACTION96
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)
12.7544-1.0264-0.43023.56470.97431.97880.14410.7183-0.1291-0.8588-0.2959-0.3130.12950.3340.16020.84360.09540.13860.65970.03480.458712.54521.7508-134.034
21.717-1.10710.27263.5891-0.15162.13390.18930.3588-0.0734-0.6928-0.2355-0.06660.2109-0.00560.04630.59240.0578-0.01190.4879-0.03530.39492.4954-2.4338-126.6491
36.5810.1271-3.25071.7441-0.60021.2009-0.1030.0501-0.08950.01640.03820.00920.038-0.01010.05110.34660.0187-0.08750.378-0.0630.402-4.82831.5695-96.0704
42.0455-1.0996-2.85548.613-0.76963.65520.66410.10430.7458-0.2063-0.1576-0.6747-1.09850.8015-0.45871.282-0.31720.12290.8545-0.10150.8192-3.396646.3767-48.2276
51.3633-0.1798-0.40050.0649-0.30373.29720.0951-0.32820.35810.2459-0.81360.1218-0.50660.09920.51791.6674-0.37690.06160.8076-0.17320.6563-8.482651.3086-34.9748
66.9754-1.1153-3.32234.8412-3.72175.45410.63590.10270.31880.5911-0.06140.4433-0.2580.0314-0.5581.43670.04510.08740.6416-0.1310.5869-20.27348.4372-39.4934
74.57810.0311-1.05044.79740.76863.30050.45780.40390.3521-0.9452-0.1922-0.3476-1.61570.3761-0.21841.4736-0.09310.17870.62720.00840.6418-11.355346.8811-46.2848
81.9997-0.9345-8.67436.0626-3.16398.186-0.31850.60230.28680.0731-0.4024-0.463-0.64521.15190.68311.1599-0.13490.01660.94950.10.38660.409730.6646-49.5713
96.038-2.6465.48474.2403-3.14275.1509-0.32440.66420.2162-0.0769-0.1814-0.51190.05710.31070.36710.47580.0062-0.14920.5659-0.02980.5245-5.588426.1111-43.1058
102.0367-1.66162.73666.14350.09838.4243-0.5691-0.21870.02480.9932-0.02110.51420.00870.01780.64340.7556-0.08590.05680.6035-0.11210.4367-16.108823.9481-39.5611
112.0042-1.83370.77532.00312.46736.3731-0.06560.54690.42840.1335-0.23120.7312-0.0108-0.17010.27490.67730.00630.00770.6505-0.17810.5299-25.329133.0667-45.4434
126.525-3.02340.41162.4794-0.82142.90380.15540.37980.55410.3967-0.10810.3774-0.67250.17-0.10020.8576-0.163-0.05540.444-0.01140.4725-15.49234.1722-38.3765
133.8837-1.19910.96033.8661-1.41750.59820.5656-0.35070.2648-0.22880.2133-0.4852-0.60921.5848-0.55130.705-0.1501-0.05170.7089-0.12480.4551-2.909333.0843-42.0083
142.02544.64531.69436.48321.05042.28510.3519-0.0133-0.0938-1.23110.12710.26220.1806-0.0557-0.36330.9841-0.15370.15830.6208-0.0150.7556-11.189936.4271-52.1892
155.4129-5.44942.29195.6364-1.84529.7783-0.0391-0.07850.5823-0.22130.0998-0.6294-0.46550.29830.06950.5461-0.1242-0.09490.4679-0.02250.5335-10.691322.3683-49.3761
167.5144-1.881-3.59065.0025-0.57248.14870.3277-0.4961-0.36170.2676-0.0779-0.21860.08691.2237-0.17630.43070.0396-0.11240.5587-0.05060.3772-13.92173.5323-54.33
177.69711.0652.72328.39737.9541.9823-0.345-0.41151.0252-0.8274-0.5678-0.0717-0.2336-0.5810.79190.57230.03410.07670.4588-0.00890.4848-21.433416.4209-57.3139
185.06040.142-0.69754.14410.24585.71910.2518-0.00150.3026-0.0506-0.2315-0.3822-0.13960.9453-0.03680.32340.01130.00830.4728-0.0360.3549-11.499812.136-58.0859
197.3151-3.2086-3.10792.04635.04424.1021-0.5248-0.0377-0.780.33190.15080.27960.810.78450.32310.76720.1443-0.05840.60450.09110.4897-15.384-5.9998-64.5981
202.87951.047-1.68715.8874-1.7286.3242-0.390.2322-0.1691-0.2588-0.2542-0.1303-0.09440.29380.58710.3737-0.0166-0.16710.36620.05550.5895-24.5066-4.5278-73.2105
212.8391-2.4152-2.72426.9602-0.59764.35890.23710.35890.4012-0.31210.48270.1342-0.7526-0.4927-0.56410.41850.0277-0.06480.53380.0650.5031-25.6659.0007-77.1576
223.3241-2.9787-0.62866.56610.54522.73010.3222-0.18810.0599-0.7387-0.1160.00170.23480.2881-0.14380.37680.00560.01780.44690.00320.263-23.92033.2674-67.2229
239.7218-1.63981.04897.4004-5.30342.01910.00750.34570.3246-0.39510.5783-0.8596-0.07311.0162-0.44440.4256-0.052-0.0460.4788-0.09250.4991-11.24824.9288-69.706
242.05817.0725-0.26732.033-0.06437.9377-0.01510.2187-0.25720.50670.0699-0.7378-0.76640.63820.02120.394-0.0022-0.05180.37330.03160.506-18.51181.1961-80.4248
250.6881-0.7177-0.14521.4531-0.17140.7113-0.1885-0.0296-0.071-0.01770.1452-0.1884-0.79280.14060.06661.6011-0.08760.06680.6017-0.09250.5621-24.059458.1146-12.6979
261.2142-0.78170.04862.21520.56041.6046-0.2144-0.10960.3663-0.03170.3467-0.6178-0.54030.8503-0.0521.2825-0.3923-0.09871.0144-0.13250.93724.984550.5871-9.7689
271.8085-0.23320.31484.19920.85962.8028-0.0145-0.61730.31351.02020.2343-0.9429-0.13530.8683-0.2881.351-0.1562-0.24461.2348-0.1660.89226.36737.0897-2.1413
281.7688-0.55560.60772.03270.40761.4861-0.1974-0.07680.11140.4810.1501-0.057-0.54220.13240.07851.4355-0.12710.06610.6308-0.06250.5061-22.020151.3-4.4285
290.6793-0.2879-0.10273.29171.35950.62360.1887-0.7354-0.09230.95150.25430.5411-0.8262-0.6516-0.26911.83750.14690.30760.6815-0.06820.6051-38.697451.72421.4139
305.45541.23381.52432.01514.00868.16730.222-0.068-0.0123-0.18990.25110.02980.1597-0.022-0.20482.09720.19290.37360.6763-0.33170.4324-34.271256.469610.8632
310.6828-1.2865-0.2532.7838-0.20541.27710.0921-0.25320.3090.07380.4612-0.6032-0.38250.6551-0.49212.488-0.2507-0.18970.269-0.61910.2248-23.476753.788211.9488
321.93150.27830.7661.60420.62271.1425-0.1342-0.2470.39940.2128-0.01380.0461-0.1938-0.07190.1510.97760.03480.13140.4466-0.05640.4613-31.312534.4101-18.0955
332.8558-0.0717-0.93212.7185-1.3542.6973-0.1502-0.2367-0.29250.39910.1134-0.09360.40350.29520.02840.8613-0.0074-0.01170.4941-0.02270.4002-17.16467.4013-11.4169
341.2475-0.4201-0.0830.69330.07361.45920.0433-0.19940.16330.39060.06490.1344-0.5770.0003-0.07571.039-0.07580.07680.5272-0.06920.3782-29.523934.079-15.2625
351.5615-0.15430.3840.4418-0.5591.51750.0569-0.26380.12481.00750.11660.5784-0.5247-0.7849-0.11711.13050.05490.31340.6306-0.05110.67-49.67833.8088-14.3777
360.8358-0.1370.01632.969-0.26521.86060.0156-0.2403-0.22860.69130.01070.29250.1363-0.1541-0.01510.5362-0.01820.09070.47420.02220.4789-42.04845.9928-36.871
372.079-0.02660.8471.46370.31531.72140.043-0.1698-0.28350.148-0.08520.44250.1294-0.34170.06270.5561-0.0160.19270.44330.03420.3936-46.78457.6-38.844
382.62370.7641.55011.13550.80632.10730.1130.04710.12190.28320.03640.3211-0.415-0.1781-0.12510.79970.00290.21680.4988-0.02730.636-47.806123.9793-32.1343
394.7392.13662.25772.38460.27873.1254-0.201-0.02110.66210.3923-0.00150.6829-0.4736-0.5640.21980.60460.16720.1340.53220.01520.5783-53.598635.0393-45.1812
402.1718-0.13880.95142.12520.46913.089-0.123-0.56090.72720.564-0.30551.0561-0.7575-1.00210.26390.75050.11760.19910.8311-0.08260.828-64.838427.6207-36.8905
411.06060.18290.54541.38010.30.93480.0459-0.02050.00790.13030.01290.40330.1287-0.0876-0.05640.30390.0604-0.01610.45740.0450.464-49.844813.5364-66.4426
422.23490.52790.07522.74010.08713.99930.203-0.2034-0.2829-0.1977-0.05040.29330.6549-0.1705-0.18840.3206-0.0275-0.11740.4505-0.02580.7524-59.9711-6.8057-83.7386
431.1996-0.03561.07470.8287-0.03491.98310.0115-0.02710.10070.0969-0.01760.268-0.1572-0.24670.04410.32240.03120.05230.39870.01680.459-50.00919.5848-66.4916
444.4071-1.04214.30832.5986-5.24262.0178-0.25490.06180.45220.346-0.11450.8391-1.6017-0.08610.2760.57940.0611-0.06480.3647-0.03290.7043-48.363141.2973-69.3843
453.39371.2424-1.50971.7320.40962.1529-0.2299-0.09520.5226-0.1055-0.01431.1447-0.3758-0.34650.19140.53540.11020.03860.58420.02660.8005-62.773135.5337-69.6488
461.57970.6765-0.24611.9689-0.6821.2610.03590.04750.0452-0.21530.00890.24580.1647-0.07190.01420.27790.0441-0.0860.3493-0.00650.3874-36.001727.048-88.2234
471.8861-2.4487-0.6986.44560.7341.9447-0.5080.445-0.4671-0.15310.562.1643-0.0072-0.7919-0.04740.6285-0.1193-0.22210.72130.08810.7203-52.258915.1577-109.7702
482.0526-0.97720.43872.8517-2.17142.8630.00710.3384-0.3752-1.1380.44610.74190.5138-0.563-0.4080.6491-0.0667-0.26570.64140.02850.7188-45.025618.8419-117.853
491.83041.27063.36312.41562.72316.3529-0.06940.3549-0.2833-0.55220.1874-0.1552-0.07070.504-0.10190.3822-0.0425-0.15740.4950.08210.5873-34.213727.0166-103.8354
501.16411.0181-0.48981.3461-0.73461.6053-0.05290.05190.08490.14650.01010.0919-0.3181-0.00860.01930.25870.1009-0.06120.3514-0.06820.4968-39.483725.8831-86.4105
511.77771.4436-1.23446.9237-3.44695.814-0.0706-0.05340.3041-0.02280.22240.6241-0.1788-0.2161-0.1130.23980.0866-0.02980.4161-0.00640.4356-41.55631.5725-84.0098
522.07590.4731-0.37861.1254-3.0178.5469-0.10860.15450.0684-0.0340.0950.1192-0.2842-0.25760.05850.3388-0.07950.05330.3021-0.03450.5383-25.786538.8981-83.4796
532.00317.59161.8832.0555-9.20691.96090.68-0.24870.6830.5534-0.2360.1904-0.76420.5025-0.42750.63880.12920.05920.4137-0.00150.501-26.793145.7112-82.9998
541.7661-1.732-0.59961.62640.69512.6058-0.4275-0.56610.69260.13070.2050.2059-0.717-0.16230.02410.39790.046-0.01040.4732-0.0050.5788-39.830448.5675-90.9121
551.046-1.34630.87521.6463-0.94333.56230.27180.12620.82450.1739-0.3423-0.21610.12960.3580.14290.43110.0085-0.09620.3063-0.10770.5498-3.31242.8547-99.855
561.5472-0.378-0.6780.3544-0.24221.0473-0.16570.15180.5094-0.02970.098-0.46830.10780.0373-0.03480.226-0.0522-0.01390.62690.06670.3011-19.757626.8946-96.9099
572.0126-8.4499-8.53092.0059.43492.00660.01890.1814-0.1420.32360.281-0.34840.06340.077-0.1210.3648-0.0794-0.1190.48410.03550.4401-18.043116.4607-100.6772
580.8131-1.2475-0.18145.9392-5.46528.15220.1217-0.3146-0.22340.4069-0.16850.82490.429-0.77050.13340.2250.0372-0.12030.3069-0.05270.4669-7.232722.4924-95.3751
590.86931.077-1.53592.237-0.90924.5197-0.24150.3090.1956-0.40180.0430.1186-0.0587-0.30590.17840.238-0.0318-0.00910.36890.05640.4435-13.680733.7025-104.3897
606.15570.7769-0.83529.6222-2.15242.04530.00620.97070.8607-1.49260.13370.7325-0.6714-0.9085-0.17910.8347-0.0261-0.04310.65210.1770.7189-11.369450.2677-124.5237
615.633-1.6922-2.09239.67872.0388.93880.06340.04640.1319-0.6620.0202-0.9507-0.28711.1364-0.22860.5882-0.02760.03890.7690.21211.07735.063446.5907-136.5598
621.6903-0.81051.80611.62890.45833.31240.30140.06320.2645-0.1620.30660.2313-0.0706-0.2736-0.51151.19680.04310.28130.70990.24840.9476-4.297645.4755-141.4675
631.48990.0563-1.04391.6403-0.34455.43410.00120.51850.1945-0.666-0.0830.0781-0.3864-0.15590.12050.5670.0305-0.09660.49390.09650.5425-6.70936.4681-125.7939
642.37480.8057-0.4621.4157-0.21260.84480.0922-0.15050.24710.0137-0.0090.0424-0.16180.0604-0.0730.33820.0461-0.07470.322-0.04080.3766-13.034834.9377-96.9591
659.0886-4.26220.80415.86360.35543.1807-0.1388-0.56650.9033-0.13350.049-0.235-0.15490.25850.13980.3814-0.0432-0.04680.4092-0.06050.5975-4.920850.481-92.71
662.0049-5.707-3.04884.50412.2577.48330.0665-0.31280.34580.34070.0421-1.91730.18731.6058-0.11040.4009-0.13490.01270.7620.06870.976128.376630.6807-103.3291
671.34252.6461-1.82866.7142-0.97527.0552-0.1248-0.30570.3096-0.0399-0.30930.0414-0.11070.11680.3480.25210.0131-0.04650.3893-0.03460.471913.460730.4132-99.2072
681.61081.62570.82986.21662.37973.3389-0.0129-0.20380.1410.0445-0.3216-0.10240.07070.18610.46770.3885-0.0245-0.02470.31560.0380.5783.19921.483-106.4253
697.53370.8816-2.72218.83910.26167.2439-0.47520.06540.3664-0.976-0.14010.20320.1471-0.12410.53340.65860.0331-0.0930.32940.00350.3583-2.720716.0508-116.5197
704.91621.9234.60391.69671.734.3261-0.25890.16660.1801-0.4476-0.1509-0.0052-0.1039-0.2570.3960.32630.1464-0.03440.28730.01840.64556.562517.1318-104.6036
712.0004-7.6378-9.36982.00051.99971.99990.1750.6557-0.9201-0.4614-0.12390.38940.74650.2954-0.06520.06910.14590.06750.1302-0.16310.602210.731121.9562-107.5588
722.4007-3.18150.01954.18630.03552.01620.13910.39450.5957-0.3940.09050.4263-0.13140.511-0.26870.2369-0.0014-0.02230.41260.07520.513512.208929.846-111.646
732.00613.94524.54496.69972.22682.06250.01821.01130.6255-0.768-0.64520.2462-0.66240.4090.49460.61830.0258-0.06070.8140.13170.52939.170836.3302-120.5048
746.9201-3.25285.8842.0079-7.81512.0074-0.00240.72310.4942-0.7531-0.5933-1.31280.35360.72440.54260.57010.07440.01190.6640.08680.535818.10331.3035-120.6428
751.8013-0.3358-0.53192.3029-0.53864.3133-0.0205-0.1820.0215-0.07890.0970.46480.30730.2722-0.11470.27440.007-0.00530.5260.070.599514.217123.3622-97.9993
769.47411.64164.53349.50582.58912.00910.2003-2.11810.75862.28810.43320.66131.1199-0.7185-0.51750.799-0.02210.09320.6234-0.17460.49865.404419.2778-85.5287
772.0529-8.36917.72318.4904-7.77427.6217-0.5669-0.76410.3655-0.19020.09750.516-0.1467-0.15440.37470.3014-0.0586-0.09540.32060.05010.5906-9.902520.3065-107.1054
786.78150.85380.26863.5943-2.36082.3319-0.03271.5504-0.1179-0.9925-0.2050.39281.0294-0.48150.18120.890.0629-0.27320.7552-0.11050.4335-13.656925.3788-126.5766
792.0463-0.22781.75421.32710.27821.49140.21890.4257-0.058-0.1751-0.1009-0.469-0.20650.2379-0.14620.32210.07850.03190.46120.0830.4748.996925.0389-108.0778
803.8751-2.40242.92335.93510.81466.77880.10890.53460.81180.049-0.1913-0.6468-0.49220.79760.0840.4854-0.131-0.03880.47490.06780.771314.628340.6435-108.4223
811.80720.77830.48962.1278-0.03162.78830.06750.27980.23330.06760.0366-0.18150.12180.3218-0.09730.33670.0086-0.08160.47150.04050.55189.249732.8173-102.1976
823.56112.8188-0.58495.00161.36995.54340.3252-0.74820.380.1232-0.0679-0.58580.03691.062-0.35560.3766-0.0766-0.15880.6664-0.00970.653626.869824.8009-97.2151
831.09940.77080.07793.1863-0.43462.8608-0.4557-0.18290.19670.0740.0865-0.5540.04160.70720.280.38410.1808-0.11810.70360.07090.693320.727320.9342-98.9161
846.6681-2.66313.91025.2169-2.03237.88040.07870.11090.1295-0.1273-0.1641-0.9550.10090.44660.0940.4047-0.0648-0.05430.4840.05460.605718.768514.3292-110.3485
850.30980.13650.20330.07860.08890.12710.14260.53340.6531-0.4616-0.2699-0.4278-0.89020.430.17120.52580.10480.02880.64320.64630.31259.292924.3316-124.8036
867.2428-1.45836.93653.3415-1.23592.02970.34180.44260.527-0.0434-0.3676-0.68940.50960.0086-0.10720.33980.00610.07210.5168-0.01710.581317.607515.6409-109.2967
873.5149-1.6298-1.08731.99981.39271.96290.02350.28050.111-0.08610.1579-0.01340.05950.4495-0.10330.3647-0.0057-0.07310.4490.15160.61962.649927.6816-115.279
888.196.989-5.38717.6439-4.67253.55540.15411.0767-0.0124-0.1197-0.03140.0657-0.1358-0.0299-0.03680.3750.0122-0.1630.47960.1180.3476-14.972326.1313-111.1802
890.01350.0738-0.09540.8907-0.23710.33980.0663-0.04070.04730.3073-0.00430.11620.06250.071-0.03050.37560.00520.02850.4057-0.03270.3867-34.173716.9669-56.3687
900.9516-0.127-0.10970.2185-0.80133.0963-0.03530.02870.73-0.4815-0.0654-0.669-1.09070.2081-0.05681.735-0.33810.27970.6784-0.25980.7877-12.319755.8819-17.5539
911.23831.44380.8721.65441.01240.62080.2876-0.08240.0983-0.33940.17510.6509-0.26320.0618-0.3212.6904-0.99190.70470.7389-0.48251.6008-7.589573.3079-22.9644
920.02470.01460.01670.01430.01780.0166-0.99670.0213-0.2383-0.68481.1064-0.1499-0.93870.4502-0.0393.6603-0.68390.69171.3308-0.15011.4594-11.174693.1066-33.9445
932.2574-1.6902-0.0181.4406-0.56961.74090.0216-0.52090.9322-0.2910.0133-1.3735-0.41780.4464-0.27453.5966-0.50390.40920.9384-0.28651.506-14.242193.5604-28.7596
945.64492.7670.67496.9545-3.32698.9080.97891.53351.9348-0.753-0.35382.0489-1.7727-0.5825-0.63031.44890.3174-0.06211.07420.15291.3659-24.386511.3822-133.6922
952.5444-0.164-2.26333.8159-5.67332.0220.32330.79940.5864-1.44820.6919-0.035-0.9451-0.3214-0.91231.3901-0.1135-0.05690.82890.10311.0112-13.2644-6.7283-102.3786
962.00073.3914-1.31951.313-1.06241.63660.30310.3593-0.1658-0.2329-0.0507-0.01280.2655-0.1848-0.19622.25180.1518-0.11931.9534-0.26261.3346-5.58022.8059-79.0614
977.8502-5.35631.65097.10052.68015.8233-0.21060.24991.01140.1572-0.6894-0.2705-1.16490.17340.7851.8287-0.58670.09580.8416-0.16190.579-5.823953.3766-26.6373
980.36670.24510.13630.3685-0.39640.56370.0787-0.02990.1170.1489-0.02260.04760.11190.0025-0.02280.40730.10680.0010.3644-0.05330.4113-26.54299.7537-68.176
990.04240.1704-0.1011.0045-0.63380.372-0.15372.82391.5859-2.0964-0.84672.2391-1.1259-3.5780.80981.79180.6937-0.64342.06160.09921.2052-23.478812.4238-139.9653
1001.2017-0.55030.77890.2609-0.37830.50040.29970.86380.154-0.57890.305-0.15290.2394-0.0763-0.57452.5102-0.0577-0.13421.1983-0.09830.9077-31.927876.0071-45.0168
1011.36360.5115-1.89462.7133-0.97042.6509-0.30050.74640.3151-0.5902-0.43930.0473-0.42110.2110.62942.4125-0.44240.48571.2247-0.1590.917-25.972780.606-47.864
1022.08341.3424-0.2981.98510.77795.49050.21910.4262-0.4767-1.30280.49211.34850.71980.3302-0.59882.88080.1338-0.00720.78170.06421.1941-34.224678.8447-42.6229
1031.0563-0.4182-0.11572.14442.13393.7085-0.49050.1332-0.1848-1.7785-0.3241.4103-1.3934-0.21480.33372.8423-0.10610.08250.59740.14020.0041-30.510280.1542-27.3279
1041.5551-2.1510.85477.30510.45331.0004-0.24260.09720.0225-0.11440.05440.2036-0.4637-0.21090.08922.86740.0494-0.15770.684-0.2321-0.2579-28.678980.0645-18.9066
1050.32310.40380.41490.9544-0.23810.9767-0.32140.03810.8481-1.14990.3979-0.628-1.21750.7778-0.19973.1661-0.06160.01030.4006-0.54790.2778-27.18480.5054-28.25
1067.2697-2.4058-2.13631.18821.57692.7693-0.4512-0.2028-1.432-1.07760.01940.1368-0.410.55460.40392.6374-0.0635-0.1830.7306-0.10280.7459-30.648380.0001-30.3816
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'A' AND (RESID 2 THROUGH 130 )
2X-RAY DIFFRACTION2CHAIN 'A' AND (RESID 131 THROUGH 375 )
3X-RAY DIFFRACTION3CHAIN 'A' AND (RESID 376 THROUGH 495 )
4X-RAY DIFFRACTION4CHAIN 'B' AND (RESID 3 THROUGH 16 )
5X-RAY DIFFRACTION5CHAIN 'B' AND (RESID 17 THROUGH 26 )
6X-RAY DIFFRACTION6CHAIN 'B' AND (RESID 27 THROUGH 37 )
7X-RAY DIFFRACTION7CHAIN 'B' AND (RESID 38 THROUGH 75 )
8X-RAY DIFFRACTION8CHAIN 'B' AND (RESID 76 THROUGH 86 )
9X-RAY DIFFRACTION9CHAIN 'B' AND (RESID 87 THROUGH 94 )
10X-RAY DIFFRACTION10CHAIN 'B' AND (RESID 95 THROUGH 106 )
11X-RAY DIFFRACTION11CHAIN 'B' AND (RESID 107 THROUGH 111 )
12X-RAY DIFFRACTION12CHAIN 'B' AND (RESID 112 THROUGH 124 )
13X-RAY DIFFRACTION13CHAIN 'B' AND (RESID 125 THROUGH 129 )
14X-RAY DIFFRACTION14CHAIN 'B' AND (RESID 130 THROUGH 142 )
15X-RAY DIFFRACTION15CHAIN 'B' AND (RESID 143 THROUGH 159 )
16X-RAY DIFFRACTION16CHAIN 'C' AND (RESID 3 THROUGH 26 )
17X-RAY DIFFRACTION17CHAIN 'C' AND (RESID 27 THROUGH 37 )
18X-RAY DIFFRACTION18CHAIN 'C' AND (RESID 38 THROUGH 67 )
19X-RAY DIFFRACTION19CHAIN 'C' AND (RESID 68 THROUGH 86 )
20X-RAY DIFFRACTION20CHAIN 'C' AND (RESID 87 THROUGH 98 )
21X-RAY DIFFRACTION21CHAIN 'C' AND (RESID 99 THROUGH 111 )
22X-RAY DIFFRACTION22CHAIN 'C' AND (RESID 112 THROUGH 129 )
23X-RAY DIFFRACTION23CHAIN 'C' AND (RESID 130 THROUGH 141 )
24X-RAY DIFFRACTION24CHAIN 'C' AND (RESID 142 THROUGH 156 )
25X-RAY DIFFRACTION25CHAIN 'D' AND (RESID 2 THROUGH 50 )
26X-RAY DIFFRACTION26CHAIN 'D' AND (RESID 51 THROUGH 115 )
27X-RAY DIFFRACTION27CHAIN 'D' AND (RESID 116 THROUGH 155 )
28X-RAY DIFFRACTION28CHAIN 'D' AND (RESID 156 THROUGH 304 )
29X-RAY DIFFRACTION29CHAIN 'D' AND (RESID 305 THROUGH 334 )
30X-RAY DIFFRACTION30CHAIN 'D' AND (RESID 335 THROUGH 349 )
31X-RAY DIFFRACTION31CHAIN 'D' AND (RESID 350 THROUGH 361 )
32X-RAY DIFFRACTION32CHAIN 'E' AND (RESID 2 THROUGH 57 )
33X-RAY DIFFRACTION33CHAIN 'E' AND (RESID 58 THROUGH 170 )
34X-RAY DIFFRACTION34CHAIN 'E' AND (RESID 171 THROUGH 279 )
35X-RAY DIFFRACTION35CHAIN 'E' AND (RESID 280 THROUGH 361 )
36X-RAY DIFFRACTION36CHAIN 'F' AND (RESID 2 THROUGH 115 )
37X-RAY DIFFRACTION37CHAIN 'F' AND (RESID 116 THROUGH 260 )
38X-RAY DIFFRACTION38CHAIN 'F' AND (RESID 261 THROUGH 285 )
39X-RAY DIFFRACTION39CHAIN 'F' AND (RESID 286 THROUGH 322 )
40X-RAY DIFFRACTION40CHAIN 'F' AND (RESID 323 THROUGH 362 )
41X-RAY DIFFRACTION41CHAIN 'G' AND (RESID 2 THROUGH 79 )
42X-RAY DIFFRACTION42CHAIN 'G' AND (RESID 80 THROUGH 146 )
43X-RAY DIFFRACTION43CHAIN 'G' AND (RESID 147 THROUGH 304 )
44X-RAY DIFFRACTION44CHAIN 'G' AND (RESID 305 THROUGH 322 )
45X-RAY DIFFRACTION45CHAIN 'G' AND (RESID 323 THROUGH 362 )
46X-RAY DIFFRACTION46CHAIN 'H' AND (RESID 2 THROUGH 57 )
47X-RAY DIFFRACTION47CHAIN 'H' AND (RESID 58 THROUGH 84 )
48X-RAY DIFFRACTION48CHAIN 'H' AND (RESID 85 THROUGH 170 )
49X-RAY DIFFRACTION49CHAIN 'H' AND (RESID 171 THROUGH 190 )
50X-RAY DIFFRACTION50CHAIN 'H' AND (RESID 191 THROUGH 260 )
51X-RAY DIFFRACTION51CHAIN 'H' AND (RESID 261 THROUGH 284 )
52X-RAY DIFFRACTION52CHAIN 'H' AND (RESID 285 THROUGH 304 )
53X-RAY DIFFRACTION53CHAIN 'H' AND (RESID 305 THROUGH 322 )
54X-RAY DIFFRACTION54CHAIN 'H' AND (RESID 323 THROUGH 361 )
55X-RAY DIFFRACTION55CHAIN 'I' AND (RESID 2 THROUGH 11 )
56X-RAY DIFFRACTION56CHAIN 'I' AND (RESID 12 THROUGH 21 )
57X-RAY DIFFRACTION57CHAIN 'I' AND (RESID 22 THROUGH 26 )
58X-RAY DIFFRACTION58CHAIN 'I' AND (RESID 27 THROUGH 31 )
59X-RAY DIFFRACTION59CHAIN 'I' AND (RESID 32 THROUGH 57 )
60X-RAY DIFFRACTION60CHAIN 'I' AND (RESID 58 THROUGH 71 )
61X-RAY DIFFRACTION61CHAIN 'I' AND (RESID 72 THROUGH 84 )
62X-RAY DIFFRACTION62CHAIN 'I' AND (RESID 85 THROUGH 97 )
63X-RAY DIFFRACTION63CHAIN 'I' AND (RESID 107 THROUGH 195 )
64X-RAY DIFFRACTION64CHAIN 'I' AND (RESID 196 THROUGH 319 )
65X-RAY DIFFRACTION65CHAIN 'I' AND (RESID 320 THROUGH 361 )
66X-RAY DIFFRACTION66CHAIN 'J' AND (RESID 1 THROUGH 5 )
67X-RAY DIFFRACTION67CHAIN 'J' AND (RESID 6 THROUGH 10 )
68X-RAY DIFFRACTION68CHAIN 'J' AND (RESID 11 THROUGH 20 )
69X-RAY DIFFRACTION69CHAIN 'J' AND (RESID 21 THROUGH 25 )
70X-RAY DIFFRACTION70CHAIN 'J' AND (RESID 26 THROUGH 30 )
71X-RAY DIFFRACTION71CHAIN 'J' AND (RESID 31 THROUGH 32 )
72X-RAY DIFFRACTION72CHAIN 'J' AND (RESID 33 THROUGH 43 )
73X-RAY DIFFRACTION73CHAIN 'J' AND (RESID 44 THROUGH 50 )
74X-RAY DIFFRACTION74CHAIN 'J' AND (RESID 51 THROUGH 60 )
75X-RAY DIFFRACTION75CHAIN 'J' AND (RESID 61 THROUGH 72 )
76X-RAY DIFFRACTION76CHAIN 'J' AND (RESID 73 THROUGH 79 )
77X-RAY DIFFRACTION77CHAIN 'J' AND (RESID 80 THROUGH 89 )
78X-RAY DIFFRACTION78CHAIN 'J' AND (RESID 90 THROUGH 102 )
79X-RAY DIFFRACTION79CHAIN 'J' AND (RESID 103 THROUGH 129 )
80X-RAY DIFFRACTION80CHAIN 'J' AND (RESID 130 THROUGH 143 )
81X-RAY DIFFRACTION81CHAIN 'J' AND (RESID 144 THROUGH 163 )
82X-RAY DIFFRACTION82CHAIN 'J' AND (RESID 164 THROUGH 173 )
83X-RAY DIFFRACTION83CHAIN 'J' AND (RESID 174 THROUGH 187 )
84X-RAY DIFFRACTION84CHAIN 'J' AND (RESID 188 THROUGH 201 )
85X-RAY DIFFRACTION85CHAIN 'J' AND (RESID 202 THROUGH 206 )
86X-RAY DIFFRACTION86CHAIN 'J' AND (RESID 207 THROUGH 219 )
87X-RAY DIFFRACTION87CHAIN 'L' AND (RESID 1 THROUGH 5 )
88X-RAY DIFFRACTION88CHAIN 'L' AND (RESID 6 THROUGH 10 )
89X-RAY DIFFRACTION89CHAIN 'L' AND (RESID 11 THROUGH 35 )
90X-RAY DIFFRACTION90CHAIN 'L' AND (RESID 36 THROUGH 40 )
91X-RAY DIFFRACTION91CHAIN 'L' AND (RESID 41 THROUGH 43 )
92X-RAY DIFFRACTION92CHAIN 'L' AND (RESID 44 THROUGH 53 )
93X-RAY DIFFRACTION93CHAIN 'L' AND (RESID 54 THROUGH 60 )
94X-RAY DIFFRACTION94CHAIN 'M' AND (RESID 11 THROUGH 18 )
95X-RAY DIFFRACTION95CHAIN 'M' AND (RESID 19 THROUGH 28 )
96X-RAY DIFFRACTION96CHAIN 'M' AND (RESID 29 THROUGH 29 )
97X-RAY DIFFRACTION97CHAIN 'N' AND (RESID 1 THROUGH 5 )
98X-RAY DIFFRACTION98CHAIN 'N' AND (RESID 6 THROUGH 34 )
99X-RAY DIFFRACTION99CHAIN 'N' AND (RESID 35 THROUGH 40 )
100X-RAY DIFFRACTION100CHAIN 'K' AND (RESID 1 THROUGH 15 )
101X-RAY DIFFRACTION101CHAIN 'K' AND (RESID 16 THROUGH 24 )
102X-RAY DIFFRACTION102CHAIN 'K' AND (RESID 25 THROUGH 63 )
103X-RAY DIFFRACTION103CHAIN 'K' AND (RESID 64 THROUGH 129 )
104X-RAY DIFFRACTION104CHAIN 'K' AND (RESID 130 THROUGH 142 )
105X-RAY DIFFRACTION105CHAIN 'K' AND (RESID 143 THROUGH 181 )
106X-RAY DIFFRACTION106CHAIN 'K' AND (RESID 182 THROUGH 199 )

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