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- PDB-5guw: Complex of Cytochrome cd1 Nitrite Reductase and Nitric Oxide Redu... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 5guw
TitleComplex of Cytochrome cd1 Nitrite Reductase and Nitric Oxide Reductase in Denitrification of Pseudomonas aeruginosa
Components
  • (Nitric oxide reductase subunit ...) x 2
  • Nitrite reductase
KeywordsMEMBRANE PROTEIN / metal-binding
Function / homology
Function and homology information


nitric oxide reductase (cytochrome c) / nitric oxide reductase activity / hydroxylamine reductase / hydroxylamine reductase activity / denitrification pathway / nitrite reductase (NO-forming) / nitrite reductase (NO-forming) activity / cytochrome-c oxidase activity / respirasome / electron transport coupled proton transport ...nitric oxide reductase (cytochrome c) / nitric oxide reductase activity / hydroxylamine reductase / hydroxylamine reductase activity / denitrification pathway / nitrite reductase (NO-forming) / nitrite reductase (NO-forming) activity / cytochrome-c oxidase activity / respirasome / electron transport coupled proton transport / aerobic respiration / respiratory electron transport chain / periplasmic space / electron transfer activity / heme binding / metal ion binding / plasma membrane
Similarity search - Function
C-terminal (heme d1) domain of cytochrome cd1-nitrite reductase / Cytochrome cd1-nitrite reductase, C-terminal domain superfamily / Cytochrome D1 heme domain / Cytochrome cd1-nitrite reductase-like, haem d1 domain superfamily / Cytochrome C Oxidase; Chain A / Cytochrome c oxidase-like, subunit I domain / 8 Propeller / Methanol Dehydrogenase; Chain A / Cytochrome C oxidase, cbb3-type, subunit III / Cytochrome c oxidase, subunit I, copper-binding site ...C-terminal (heme d1) domain of cytochrome cd1-nitrite reductase / Cytochrome cd1-nitrite reductase, C-terminal domain superfamily / Cytochrome D1 heme domain / Cytochrome cd1-nitrite reductase-like, haem d1 domain superfamily / Cytochrome C Oxidase; Chain A / Cytochrome c oxidase-like, subunit I domain / 8 Propeller / Methanol Dehydrogenase; Chain A / Cytochrome C oxidase, cbb3-type, subunit III / Cytochrome c oxidase, subunit I, copper-binding site / Heme-copper oxidase catalytic subunit, copper B binding region signature. / Cytochrome c oxidase-like, subunit I domain / Cytochrome oxidase subunit I profile. / Cytochrome c oxidase subunit I / Cytochrome c oxidase-like, subunit I superfamily / Cytochrome C and Quinol oxidase polypeptide I / Cytochrome c / Cytochrome c-like domain / Cytochrome Bc1 Complex; Chain D, domain 2 / Cytochrome c family profile. / Cytochrome c-like domain / Cytochrome c-like domain superfamily / Up-down Bundle / Orthogonal Bundle / Mainly Beta / Mainly Alpha
Similarity search - Domain/homology
HEME D / : / HEME C / PROTOPORPHYRIN IX CONTAINING FE / OXYGEN ATOM / Nitrite reductase / Nitric oxide reductase subunit C / Nitric oxide reductase subunit B
Similarity search - Component
Biological speciesPseudomonas aeruginosa PAO1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
Model detailsComplex of cd1-NiR and cNOR
AuthorsTerasaka, E. / Sugimoto, H. / Shiro, Y. / Tosha, T.
Funding support Japan, 2items
OrganizationGrant numberCountry
KAKENHIJP26220807 Japan
KAKENHIJP26620140
Citation
#1: Journal: Science / Year: 2010
Title: Structural basis of biological N2O generation by bacterial nitric oxide reductase.
Authors: Hino, T. / Matsumoto, Y. / Nagano, S. / Sugimoto, H. / Fukumori, Y. / Murata, T. / Iwata, S. / Shiro, Y.
#2: Journal: Nat. Struct. Mol. Biol. / Year: 2012
Title: Crystal structure of quinol-dependent nitric oxide reductase from Geobacillus stearothermophilus.
Authors: Matsumoto, Y. / Tosha, T. / Pisliakov, A.V. / Hino, T. / Sugimoto, H. / Nagano, S. / Sugita, Y. / Shiro, Y.
#3: Journal: Proteins / Year: 2014
Title: Structures of reduced and ligand-bound nitric oxide reductase provide insights into functional differences in respiratory enzymes.
Authors: Sato, N. / Ishii, S. / Sugimoto, H. / Hino, T. / Fukumori, Y. / Sako, Y. / Shiro, Y. / Tosha, T.
History
DepositionAug 31, 2016Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Aug 16, 2017Provider: repository / Type: Initial release
Revision 1.1Sep 27, 2017Group: Database references / Category: citation
Item: _citation.journal_abbrev / _citation.journal_volume ..._citation.journal_abbrev / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Nov 8, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.value / _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_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Nitric oxide reductase subunit C
B: Nitric oxide reductase subunit B
C: Nitric oxide reductase subunit C
D: Nitric oxide reductase subunit B
M: Nitrite reductase
N: Nitrite reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)270,80927
Polymers262,6536
Non-polymers8,15621
Water61334
1
A: Nitric oxide reductase subunit C
B: Nitric oxide reductase subunit B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0539
Polymers68,5902
Non-polymers2,4627
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11260 Å2
ΔGint-142 kcal/mol
Surface area20800 Å2
MethodPISA
2
C: Nitric oxide reductase subunit C
D: Nitric oxide reductase subunit B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,55110
Polymers68,5902
Non-polymers2,9618
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11430 Å2
ΔGint-142 kcal/mol
Surface area20680 Å2
MethodPISA
3
M: Nitrite reductase
N: Nitrite reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)128,2058
Polymers125,4722
Non-polymers2,7336
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area12010 Å2
ΔGint-143 kcal/mol
Surface area37740 Å2
MethodPISA
Unit cell
Length a, b, c (Å)111.871, 128.606, 127.807
Angle α, β, γ (deg.)90.000, 106.830, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21C
12B
22D
13M
23N

NCS domain segments:

Component-ID: _ / Refine code: _

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11PHEPHEGLYGLYAA5 - 1465 - 146
21PHEPHEGLYGLYCC5 - 1465 - 146
12PHEPHEPHEPHEBB10 - 45810 - 458
22PHEPHEPHEPHEDD10 - 45810 - 458
13ALAALATYRTYRME6 - 54331 - 568
23ALAALATYRTYRNF6 - 54331 - 568

NCS ensembles :
ID
1
2
3

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Components

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Nitric oxide reductase subunit ... , 2 types, 4 molecules ACBD

#1: Protein Nitric oxide reductase subunit C / NOR small subunit / Nitric oxide reductase cytochrome c subunit


Mass: 16374.622 Da / Num. of mol.: 2 / Fragment: Nitric oxide reductase subunit c / Mutation: K100N / Source method: isolated from a natural source / Details: ? / Source: (natural) Pseudomonas aeruginosa PAO1 (bacteria) / Strain: PAO1 / References: UniProt: Q59646
#2: Protein Nitric oxide reductase subunit B / NOR large subunit / Nitric oxide reductase cytochrome b subunit


Mass: 52215.871 Da / Num. of mol.: 2 / Fragment: Nitric oxide reductase subunit b / Source method: isolated from a natural source / Source: (natural) Pseudomonas aeruginosa PAO1 (bacteria) / Strain: PAO1
References: UniProt: Q59647, nitric oxide reductase (cytochrome c)

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Protein / Sugars , 2 types, 5 molecules MN

#3: Protein Nitrite reductase / Cytochrome cd1 / Cytochrome oxidase / Hydroxylamine reductase


Mass: 62736.094 Da / Num. of mol.: 2 / Fragment: cd1 nitrite reductase / Source method: isolated from a natural source / Source: (natural) Pseudomonas aeruginosa PAO1 (bacteria) / Strain: PAO1
References: UniProt: P24474, nitrite reductase (NO-forming), hydroxylamine reductase
#6: Sugar ChemComp-10M / decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside / (2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4,5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-beta-D-thiomaltoside


Type: D-saccharide / Mass: 498.628 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Formula: C22H42O10S / Comment: detergent*YM

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Non-polymers , 8 types, 52 molecules

#4: Chemical
ChemComp-HEC / HEME C


Mass: 618.503 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C34H34FeN4O4
#5: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
#7: Chemical
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#8: Chemical ChemComp-FE / FE (III) ION


Mass: 55.845 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe
#9: Chemical ChemComp-O / OXYGEN ATOM


Mass: 15.999 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: O
#10: Chemical ChemComp-DHE / HEME D


Mass: 712.484 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32FeN4O10
#11: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#12: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 34 / Source method: isolated from a natural source / Formula: H2O

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Details

Sequence detailsTHE RESIDUE 301 ARG IN UNP Q59647 IS MISSING IN THE STRUCTURE ACCORDING TO AUTHORS' SEQUENCING DATA.

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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: 3.49 Å3/Da / Density % sol: 64.74 % / Mosaicity: 0.656 °
Crystal growTemperature: 293 K / Method: vapor diffusion / pH: 6.5 / Details: 0.1M MES, 0.2M CsCl, 12% PEG3350

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL41XU / Wavelength: 1 Å
DetectorType: RAYONIX MX225HE / Detector: CCD / Date: Oct 28, 2013 / Details: mirrors
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.2→50 Å / Num. obs: 56669 / % possible obs: 98.7 % / Redundancy: 3.5 % / Rmerge(I) obs: 0.117 / Rpim(I) all: 0.073 / Rrim(I) all: 0.138 / Χ2: 0.861 / Net I/av σ(I): 10.448 / Net I/σ(I): 5.6 / Num. measured all: 199694
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsCC1/2Diffraction-ID% possible all
3.2-3.313.30.6470.659198.2
3.31-3.453.40.4960.792198.4
3.45-3.63.40.3850.87198.6
3.6-3.793.50.3050.906198.8
3.79-4.033.50.2150.952199
4.03-4.343.60.1430.977199
4.34-4.783.60.1010.989199.2
4.78-5.473.60.0860.99199.2
5.47-6.893.60.0750.99199.3
6.89-503.70.0240.999197.5

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Processing

Software
NameVersionClassification
HKL-2000data scaling
REFMAC5.7.0029refinement
PDB_EXTRACT3.2data extraction
Coot0.7model building
PHENIX1.1phasing
HKL-2000data reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3O0R, 1NIR

3o0r

1nir


Resolution: 3.2→49.48 Å / Cor.coef. Fo:Fc: 0.903 / Cor.coef. Fo:Fc free: 0.861 / SU B: 46.376 / SU ML: 0.366 / SU R Cruickshank DPI: 0.4498 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.536
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES
RfactorNum. reflection% reflectionSelection details
Rfree0.254 2551 5.1 %RANDOM
Rwork0.2097 ---
obs0.2119 47760 87.67 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso max: 155.6 Å2 / Biso mean: 67.021 Å2 / Biso min: 3 Å2
Baniso -1Baniso -2Baniso -3
1-0.35 Å20 Å22.33 Å2
2---1.92 Å20 Å2
3---0.72 Å2
Refinement stepCycle: final / Resolution: 3.2→49.48 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17804 0 549 34 18387
Biso mean--53.48 32.98 -
Num. residues----2258
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.0218968
X-RAY DIFFRACTIONr_bond_other_d0.0030.0217914
X-RAY DIFFRACTIONr_angle_refined_deg1.5462.04325887
X-RAY DIFFRACTIONr_angle_other_deg0.8893.01940866
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.23552252
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.3223.385780
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.242152942
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.8141594
X-RAY DIFFRACTIONr_chiral_restr0.0870.22762
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.02121446
X-RAY DIFFRACTIONr_gen_planes_other0.0030.024454
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A78540.07
12C78540.07
21B287100.07
22D287100.07
31M336190.09
32N336190.09
LS refinement shellResolution: 3.2→3.283 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.343 80 -
Rwork0.293 1441 -
all-1521 -
obs--36.27 %
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)
124.263917.736-4.05731.6796-6.89461.50451.7588-3.1362-0.626-0.3068-1.7948-0.04850.02070.42320.0360.7146-0.214-0.27211.0431-0.26660.406673.067836.79079.4573
215.9296-8.662619.51914.8984-10.969124.6643-0.053-0.3666-0.94040.31210.4550.1847-0.7243-0.5997-0.4020.7075-0.1447-0.33290.994-0.17260.993667.869933.396815.9518
32.1536-0.12464.97810.0134-0.304711.5635-0.26310.37020.02670.05230.0199-0.0442-0.7150.80880.24320.437-0.0177-0.09280.73-0.13790.757959.67737.128926.2518
42.7843.76633.5075.15124.77344.44170.1897-0.1795-0.17890.1946-0.0132-0.27530.1815-0.1253-0.17650.57130.11870.09561.0873-0.07210.493149.631838.948536.2828
51.523-0.2523-2.72330.05740.47534.91440.56750.52140.2261-0.0261-0.0429-0.1289-0.8524-0.9551-0.52460.7102-0.0182-0.22940.8379-0.15590.599136.220138.556340.2358
65.031-0.2548-1.97110.07210.38433.09950.2383-0.38650.1247-0.0942-0.0444-0.0034-0.02970.1292-0.19390.55490.02490.0010.3373-0.02750.295227.264434.751925.2828
79.382-1.8665-2.49728.9-3.409359.42820.6488-0.44780.27280.272-0.0886-0.3349-1.2429-1.9077-0.56020.43570.0330.08620.35350.06230.440117.812144.277533.1091
82.49460.1929-0.36012.04890.5480.21840.1070.1248-0.18560.3755-0.21390.37260.0604-0.08150.10690.43950.04080.06920.47950.04870.270115.613632.849125.7259
97.8663-8.7333-3.6859.69774.0931.73580.3326-0.04850.7618-0.34980.0273-0.8376-0.2032-0.0354-0.35990.7699-0.01480.20810.5512-0.13030.290631.960843.934732.5048
102.0567-0.168512.27780.0141-1.000673.43470.22190.11540.0107-0.0288-0.0029-0.01161.02290.58-0.2190.60230.17540.310.2160.22561.243326.366550.670423.9034
111.3637-0.0984-0.53740.26040.05331.1775-0.1480.0575-0.34480.12670.0669-0.00970.18070.05980.08110.44860.0203-0.05340.3066-0.06070.381441.479819.264510.1701
123.93630.0057-0.56190.08070.1110.29790.0166-0.9523-0.14240.13360.0247-0.04110.17350.3646-0.04130.41060.0591-0.09440.7128-0.01640.287746.052528.858923.3342
134.35461.2419-1.86382.21990.42481.31530.0608-0.0230.160.09430.2322-0.3554-0.04740.246-0.2930.32220.0032-0.00210.6942-0.10380.300659.690930.15622.6456
140.1773-0.0705-0.66720.93412.5458.31420.1311-0.32970.17640.01470.28170.009-0.49961.6046-0.41280.4136-0.15790.01510.6987-0.29540.399552.802341.762619.3896
153.16180.6044-0.37710.4478-0.80571.76470.58510.3160.43610.276-0.2390.1454-0.57760.785-0.34610.4793-0.2290.25530.6-0.27570.485459.180239.0107-0.5182
1624.9822-12.5439-13.860312.59430.685513.9909-0.35560.0488-0.0885-0.07370.18580.0450.5551-0.03490.16980.3124-0.04890.06220.80410.02480.304252.511531.4447-10.1264
170.3080.7069-0.20083.03081.29432.84620.25280.07730.22950.22680.4067-0.0479-0.66010.3628-0.65950.4964-0.03710.19920.3383-0.05450.547241.998946.28710.9693
182.3615-0.5754-1.47441.45560.93692.6044-0.130.16840.14760.19060.325-0.26690.17910.2187-0.1950.3438-0.0214-0.04760.4858-0.10370.260948.214626.7721-3.7704
1918.23572.0678-9.08053.062-6.329214.46130.2903-0.1276-0.8464-0.07390.05760.30660.005-0.0368-0.3480.5227-0.07930.02380.4485-0.00980.480743.94428.423-15.8704
202.4661-0.7693-2.36222.11032.02133.26070.19290.39360.25320.02950.0710.1418-0.1517-0.2201-0.26390.46040.08520.02940.33550.05090.309530.557241.91852.8053
211.13058.2401-4.252160.4148-31.19616.110.0957-0.0053-0.09370.9821-0.2846-0.3853-0.53730.15920.18890.9171-0.2532-0.25570.7718-0.05440.5963-91.427426.185882.9874
2238.2065-7.5258-11.72892.69057.411425.28890.53241.0845-2.0691-0.1926-0.32630.1938-0.5642-1.1178-0.20610.3674-0.1582-0.09190.6971-0.01460.4809-84.740624.474875.6121
2325.82893.0132-4.32050.3602-0.48750.7625-0.02751.45760.46930.03890.1010.03930.0518-0.4504-0.07350.3811-0.1342-0.15041.19210.02340.1702-76.159129.505265.6393
2415.68732.110413.75110.29081.836912.10690.19080.7788-0.3218-0.00830.1627-0.01810.17330.4427-0.35360.352-0.0918-0.06661.26440.18860.1903-65.263131.927856.3321
2529.7123-11.5004-3.180914.6064-0.04340.5023-0.24931.24460.4798-0.13540.286-0.20520.0851-0.2272-0.03670.5089-0.0632-0.01510.7320.01110.0127-51.503632.870254.2693
263.73720.2079-0.58420.1313-0.38261.1535-0.14540.2534-0.05570.00280.0104-0.03370.063-0.13260.1350.4054-0.0317-0.01070.40740.02410.3773-45.22631.232170.0749
2713.88659.0664-9.05215.7156-3.954145.13420.65980.71771.0455-0.30810.3989-0.9115-1.12020.0159-1.05860.27680.05340.0740.38910.05430.4991-37.006642.898962.2886
283.70811.4705-1.27360.6175-0.49910.4391-0.0863-0.0367-0.3036-0.08140.0032-0.24330.01110.00330.08310.37070.05630.08890.3827-0.00980.5062-32.031732.248872.3781
2912.0481-5.4455-0.40842.7276-0.28670.87460.01050.5366-0.0573-0.1412-0.0805-0.02820.1618-0.22010.070.516-0.14610.11630.5681-0.0130.3159-40.33930.772560.3409
307.7285.38243.42095.70760.01344.5332-0.05260.03440.85560.26060.30410.8665-0.2463-0.5923-0.25150.29010.0082-0.0210.5770.24990.6196-50.913544.167966.318
311.26130.3257-0.97480.5609-0.49371.0065-0.217-0.069-0.36680.0232-0.0143-0.14020.27050.01030.23140.37980.0037-0.00470.34890.05030.407-56.070814.519188.0292
325.5097-2.92323.72133.51151.07257.32160.25550.3886-0.19780.2727-0.16450.08310.95170.4185-0.0910.4263-0.05920.24680.4005-0.15580.5633-45.131713.542968.1597
331.91410.6597-0.30680.7705-0.62380.6987-0.19340.4002-0.3344-0.09140.117-0.0550.116-0.30110.07640.382-0.1483-0.02380.5509-0.10840.3169-66.289517.957977.1334
344.81642.2139-3.44242.604-3.945215.11090.21850.30910.2479-0.13260.3260.7328-0.1095-0.1104-0.54450.3502-0.02110.02590.5242-0.05940.4014-85.994422.858191.0649
352.3266-1.246-2.11530.92390.34354.5120.08640.52650.5339-0.0589-0.0606-0.40260.0414-0.8753-0.02580.3129-0.0228-0.07630.63860.16270.3027-69.044436.153171.3534
362.68432.5884-2.46324.5003-5.18516.2683-0.01620.23970.15480.16550.14850.1918-0.2048-0.2803-0.13220.3095-0.0122-0.02450.553-0.04960.3478-76.491233.592888.4532
372.6636-0.009-2.46160.7673-0.73223.20970.315-0.15310.15860.08340.01110.3221-0.176-0.0169-0.32610.4086-0.10190.03360.4486-0.03530.3402-72.40829.693197.2644
381.86250.2404-0.71840.0972-0.13170.3138-0.0119-0.05480.050.15050.0685-0.0097-0.0617-0.0851-0.05660.4613-0.0303-0.00760.50780.02410.3118-63.508727.121691.3309
393.89282.6587-4.12584.2361-5.19897.12560.1764-0.3910.47460.20160.0479-0.0432-0.3375-0.0672-0.22420.3553-0.0377-0.0470.4208-0.11950.2968-53.492238.520991.8219
402.47892.5363-2.05125.3199-4.6244.70740.2929-0.72740.27010.5868-0.21840.1337-0.24580.4805-0.07450.31690.0315-0.05850.5647-0.01760.2663-49.737731.484997.1095
411.5855-0.3692-0.64132.08332.42772.88150.52310.41890.4426-0.3084-0.304-0.1574-0.4832-0.4455-0.21920.52310.08650.02410.33450.20510.3366-11.094733.789940.4228
423.6339-0.7543-1.06822.7402-0.03860.34690.11980.03180.2221-0.04740-0.0303-0.0399-0.0341-0.11980.32830.0180.0280.37480.00720.4205-15.949832.188664.5469
438.074-9.3927-5.088111.30895.02625.3024-0.2175-0.5761.37230.16590.7474-1.72750.36880.1337-0.52990.386-0.1268-0.03710.3707-0.17390.5833-12.191340.612673.9341
443.2169-2.279-1.57632.82831.72191.6938-0.03891.0010.96410.5408-0.0871-0.68420.3308-0.24870.1260.38640.09540.0840.65780.21930.8144-4.910430.360156.3561
451.2216-0.2373-0.28540.6797-0.57821.5112-0.0421-0.22950.07350.11510.0143-0.3090.0640.38830.02780.34310.0263-0.11070.427-0.06130.407513.26446.622771.017
460.9150.4916-0.68929.1621.26910.9769-0.1133-0.0167-0.0870.35690.3079-0.29180.10370.2175-0.19450.31130.0439-0.05180.3936-0.1260.40814.09494.245160.4697
470.6635-0.1319-0.38340.3150.43941.4319-0.07890.2142-0.0920.09390.05410.03360.1412-0.10370.02480.3328-0.0085-0.03810.3413-0.050.4138-10.12374.446262.0958
480.41440.0308-0.53590.5953-0.36020.9103-0.1435-0.0228-0.05440.21390.0152-0.01790.1106-0.09040.12830.39620.00020.02140.375-0.01570.4125-16.05751.083579.9254
491.67221.05031.63370.96981.56542.64580.1269-0.76960.24780.2739-0.14680.11290.2854-0.07970.01990.5523-0.00790.04430.8335-0.14020.2924-9.228411.083392.0644
500.46010.6911-0.91551.5528-0.76862.9360.0741-0.1450.0110.340.0843-0.05830.06530.3388-0.15840.38670.077-0.12450.4817-0.01550.37042.61476.835685.053
512.4558-1.99490.81372.0606-0.05311.27990.0708-0.09740.3184-0.0864-0.007-0.40360.0050.1114-0.06370.4047-0.0342-0.00840.4008-0.01840.404-4.117628.607664.0502
522.0612-0.2277-0.56164.22790.7272.36790.19860.29990.23110.0205-0.06320.1433-0.35960.0351-0.13540.41680.06560.0640.39330.10310.3025-3.911535.681332.1588
5311.21643.4113-1.87762.28920.97122.47940.3687-0.32571.06150.1705-0.5850.75240.2329-0.26270.21630.32660.0932-0.14240.6515-0.11920.4502-27.857216.624941.6869
543.5474-2.50241.60472.7582-0.38921.62280.44080.4192-0.6253-0.4953-0.31120.53680.158-0.401-0.12960.2065-0.1058-0.24850.9972-0.24170.5242-34.52241.176822.6248
551.4428-0.11810.50920.4797-0.86061.95330.13040.5567-0.0697-0.07290.17180.24490.1292-0.2928-0.30230.33610.0303-0.19830.9306-0.1340.2961-28.29019.229422.2397
562.48920.9857-0.33852.08631.24841.17690.05630.32920.0080.1066-0.09010.04020.0393-0.25830.03370.25890.0076-0.11060.6204-0.04330.3457-22.53967.24536.4722
570.3343-0.1216-0.56611.51190.69672.01120.03140.3184-0.0646-0.01840.2055-0.0961-0.0084-0.118-0.23690.31930.0066-0.09470.5152-0.11150.3644-7.97185.283437.2702
581.01360.0358-0.1060.0680.10390.1948-0.18810.2692-0.2289-0.0650.04730.0183-0.0715-0.0330.14070.3372-0.01-0.04520.5311-0.11530.4387-0.26023.959628.4489
591.2159-0.8609-0.58550.97540.67351.07840.11870.6543-0.2082-0.3204-0.16390.0098-0.1315-0.15380.04520.463-0.0359-0.06860.7838-0.21380.1923-6.97645.994710.8516
602.66050.81890.07250.77451.11072.2744-0.09650.7391-0.1514-0.10680.1089-0.0362-0.1172-0.1884-0.01250.53970.1093-0.26460.8151-0.18680.2067-20.68665.897310.3884
6114.8857-7.7223-1.232923.7824-5.38921.98650.03280.47050.6820.0052-0.0825-0.98630.0703-0.16830.04970.4016-0.0127-0.07080.29550.07910.236119.880335.556121.0736
6221.7625-0.8852-11.57185.37925.8813.0042-0.04990.1793-0.43170.5350.153-0.78880.5957-0.6216-0.10320.22930.09680.0170.3985-0.1940.359433.741133.76916.6634
6328.0298-1.1704-8.0331.1777-3.295314.00210.82130.31890.18540.02480.13250.2826-0.4803-0.5937-0.95370.2283-0.00960.04120.1813-0.1090.304943.216239.802713.3564
649.8839-4.07274.306217.7799-0.46935.71540.7366-0.32590.3327-0.2222-0.4746-0.44690.05620.0592-0.26190.3409-0.0467-0.05260.2225-0.00650.1448-38.271232.847174.1276
656.16342.0115-6.73976.1629-3.11657.54540.6455-0.45380.27-0.1989-0.33710.943-0.62120.549-0.30830.2536-0.0973-0.0830.3395-0.03650.5906-52.420529.089987.7631
665.6127-3.2648-4.35381.90562.53223.378-0.06-0.51340.24620.04740.2372-0.14950.04560.3947-0.17720.2759-0.05210.06850.6412-0.09770.4322-62.366933.806480.4694
6723.5201-5.32775.43423.41740.38344.0834-0.47580.2092-0.57390.17250.14840.1253-0.8064-0.14090.32740.37770.1211-0.15710.2572-0.01060.3022-17.44628.966.947
687.98021.6032-4.96080.6488-2.714512.1268-0.2943-0.15870.1009-0.05820.0238-0.04090.1887-0.13790.27050.36820.0384-0.0420.2059-0.04610.2693-4.3113.54872.125
6922.8733.56723.020111.6381-0.032816.79940.31290.273-0.70520.11770.0850.1044-0.9796-0.056-0.39780.27090.0224-0.06290.15850.00320.2312-0.06829.62828.799
7011.85737.2851-4.251211.06453.17376.91520.08120.51950.4173-0.30320.25580.2978-0.3666-0.4512-0.33690.2865-0.0262-0.08130.3868-0.00540.3891-13.20214.16523.363
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A5 - 10
2X-RAY DIFFRACTION2A11 - 15
3X-RAY DIFFRACTION3A16 - 27
4X-RAY DIFFRACTION4A28 - 35
5X-RAY DIFFRACTION5A36 - 47
6X-RAY DIFFRACTION6A48 - 83
7X-RAY DIFFRACTION7A84 - 91
8X-RAY DIFFRACTION8A92 - 128
9X-RAY DIFFRACTION9A129 - 140
10X-RAY DIFFRACTION10A141 - 146
11X-RAY DIFFRACTION11B10 - 172
12X-RAY DIFFRACTION12B173 - 209
13X-RAY DIFFRACTION13B210 - 237
14X-RAY DIFFRACTION14B238 - 275
15X-RAY DIFFRACTION15B276 - 302
16X-RAY DIFFRACTION16B303 - 313
17X-RAY DIFFRACTION17B314 - 344
18X-RAY DIFFRACTION18B345 - 380
19X-RAY DIFFRACTION19B381 - 389
20X-RAY DIFFRACTION20B390 - 458
21X-RAY DIFFRACTION21C5 - 10
22X-RAY DIFFRACTION22C11 - 18
23X-RAY DIFFRACTION23C19 - 28
24X-RAY DIFFRACTION24C29 - 37
25X-RAY DIFFRACTION25C38 - 49
26X-RAY DIFFRACTION26C50 - 83
27X-RAY DIFFRACTION27C84 - 89
28X-RAY DIFFRACTION28C90 - 117
29X-RAY DIFFRACTION29C118 - 133
30X-RAY DIFFRACTION30C134 - 146
31X-RAY DIFFRACTION31D10 - 116
32X-RAY DIFFRACTION32D117 - 130
33X-RAY DIFFRACTION33D131 - 229
34X-RAY DIFFRACTION34D230 - 242
35X-RAY DIFFRACTION35D243 - 275
36X-RAY DIFFRACTION36D276 - 295
37X-RAY DIFFRACTION37D296 - 329
38X-RAY DIFFRACTION38D330 - 380
39X-RAY DIFFRACTION39D381 - 429
40X-RAY DIFFRACTION40D430 - 458
41X-RAY DIFFRACTION41M6 - 37
42X-RAY DIFFRACTION42M38 - 93
43X-RAY DIFFRACTION43M94 - 101
44X-RAY DIFFRACTION44M102 - 124
45X-RAY DIFFRACTION45M125 - 216
46X-RAY DIFFRACTION46M217 - 243
47X-RAY DIFFRACTION47M244 - 389
48X-RAY DIFFRACTION48M390 - 441
49X-RAY DIFFRACTION49M442 - 480
50X-RAY DIFFRACTION50M481 - 543
51X-RAY DIFFRACTION51N6 - 27
52X-RAY DIFFRACTION52N28 - 115
53X-RAY DIFFRACTION53N116 - 131
54X-RAY DIFFRACTION54N132 - 155
55X-RAY DIFFRACTION55N156 - 211
56X-RAY DIFFRACTION56N212 - 265
57X-RAY DIFFRACTION57N266 - 337
58X-RAY DIFFRACTION58N338 - 371
59X-RAY DIFFRACTION59N372 - 507
60X-RAY DIFFRACTION60N508 - 543
61X-RAY DIFFRACTION61A201
62X-RAY DIFFRACTION62B801
63X-RAY DIFFRACTION63B802
64X-RAY DIFFRACTION64C201
65X-RAY DIFFRACTION65D801
66X-RAY DIFFRACTION66D802
67X-RAY DIFFRACTION67M601
68X-RAY DIFFRACTION68M602
69X-RAY DIFFRACTION69N601
70X-RAY DIFFRACTION70N602

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