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- PDB-6wuw: Crystal structure of Human Serum Albumin complex with JMS-053 -

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Basic information

Entry
Database: PDB / ID: 6wuw
TitleCrystal structure of Human Serum Albumin complex with JMS-053
ComponentsSerum albumin
KeywordsTRANSPORT PROTEIN / Albumin / HSA / Drug transport / JMS-053 / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID
Function / homology
Function and homology information


exogenous protein binding / Ciprofloxacin ADME / enterobactin binding / cellular response to calcium ion starvation / Heme biosynthesis / HDL remodeling / negative regulation of mitochondrial depolarization / Prednisone ADME / Heme degradation / Aspirin ADME ...exogenous protein binding / Ciprofloxacin ADME / enterobactin binding / cellular response to calcium ion starvation / Heme biosynthesis / HDL remodeling / negative regulation of mitochondrial depolarization / Prednisone ADME / Heme degradation / Aspirin ADME / antioxidant activity / toxic substance binding / Scavenging of heme from plasma / Recycling of bile acids and salts / cellular response to starvation / platelet alpha granule lumen / fatty acid binding / Post-translational protein phosphorylation / Cytoprotection by HMOX1 / Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs) / pyridoxal phosphate binding / Platelet degranulation / protein-folding chaperone binding / blood microparticle / copper ion binding / endoplasmic reticulum lumen / Golgi apparatus / endoplasmic reticulum / protein-containing complex / DNA binding / extracellular space / extracellular exosome / extracellular region / identical protein binding / nucleus / cytoplasm
Similarity search - Function
Serum albumin/Alpha-fetoprotein/Afamin / ALB/AFP/VDB / Serum albumin, N-terminal / Serum albumin, conserved site / Serum albumin-like / Serum albumin family / Albumin domain signature. / Albumin domain profile. / serum albumin
Similarity search - Domain/homology
MYRISTIC ACID / OCTANOIC ACID (CAPRYLIC ACID) / Chem-UAY / Unknown ligand / Albumin
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsCzub, M.P. / Cooper, D.R. / Shabalin, I.G. / Lazo, J.S. / Minor, W. / Center for Structural Genomics of Infectious Diseases (CSGID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
CitationJournal: Mol.Pharmacol. / Year: 2020
Title: Structure of the Complex of an Iminopyridinedione Protein Tyrosine Phosphatase 4A3 Phosphatase Inhibitor with Human Serum Albumin.
Authors: Czub, M.P. / Boulton, A.M. / Rastelli, E.J. / Tasker, N.R. / Maskrey, T.S. / Blanco, I.K. / McQueeney, K.E. / Bushweller, J.H. / Minor, W. / Wipf, P. / Sharlow, E.R. / Lazo, J.S.
History
DepositionMay 5, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 20, 2020Provider: repository / Type: Initial release
Revision 2.0Aug 5, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Non-polymer description / Other / Refinement description / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / cell / chem_comp / entity / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / pdbx_validate_rmsd_angle / pdbx_validate_torsion / refine / refine_hist / refine_ls_restr / refine_ls_restr_ncs / refine_ls_shell / struct_asym / struct_conf / struct_conn / struct_mon_prot_cis / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _atom_site_anisotrop.U[1][1] / _atom_site_anisotrop.U[1][2] / _atom_site_anisotrop.U[1][3] / _atom_site_anisotrop.U[2][2] / _atom_site_anisotrop.U[2][3] / _atom_site_anisotrop.U[3][3] / _cell.angle_alpha / _cell.angle_beta / _cell.angle_gamma / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _pdbx_nonpoly_scheme.asym_id / _pdbx_nonpoly_scheme.auth_mon_id / _pdbx_nonpoly_scheme.auth_seq_num / _pdbx_nonpoly_scheme.entity_id / _pdbx_nonpoly_scheme.mon_id / _pdbx_nonpoly_scheme.ndb_seq_num / _pdbx_nonpoly_scheme.pdb_mon_id / _pdbx_nonpoly_scheme.pdb_seq_num / _pdbx_nonpoly_scheme.pdb_strand_id / _pdbx_struct_assembly.details / _pdbx_struct_assembly.method_details / _refine.B_iso_max / _refine.B_iso_mean / _refine.B_iso_min / _refine.aniso_B[1][1] / _refine.aniso_B[2][2] / _refine.ls_R_factor_R_free / _refine.overall_SU_B / _refine.overall_SU_ML / _refine_hist.pdbx_B_iso_mean_ligand / _refine_hist.pdbx_B_iso_mean_solvent / _refine_ls_restr.dev_ideal / _refine_ls_restr.number / _refine_ls_restr_ncs.pdbx_number / _refine_ls_shell.R_factor_R_free / _refine_ls_shell.R_factor_R_work / _struct_asym.entity_id / _struct_conn.pdbx_dist_value / _struct_mon_prot_cis.pdbx_omega_angle
Description: Atomic clashes
Details: The fatty acid present in drug site 3 has been replaced by a PEG molecule and renamed as an unknown ligand (UNL).
Provider: author / Type: Coordinate replacement
Revision 2.1Nov 25, 2020Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 2.2Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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
Revision 2.3Oct 30, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Serum albumin
B: Serum albumin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)136,96822
Polymers133,1422
Non-polymers3,82520
Water7,800433
1
A: Serum albumin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,44211
Polymers66,5711
Non-polymers1,87110
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Serum albumin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,52611
Polymers66,5711
Non-polymers1,95510
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)38.443, 93.440, 94.908
Angle α, β, γ (deg.)74.630, 89.630, 80.440
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B

NCS domain segments:

Component-ID: _ / Ens-ID: 1 / Beg auth comp-ID: HIS / Beg label comp-ID: HIS / End auth comp-ID: GLY / End label comp-ID: GLY / Refine code: _ / Auth seq-ID: 3 - 584 / Label seq-ID: 3 - 584

Dom-IDAuth asym-IDLabel asym-ID
1AA
2BB

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein Serum albumin


Mass: 66571.219 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / References: UniProt: P02768

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Non-polymers , 7 types, 453 molecules

#2: Chemical
ChemComp-MYR / MYRISTIC ACID


Mass: 228.371 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C14H28O2
#3: Chemical ChemComp-UAY / 7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione


Mass: 256.280 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C13H8N2O2S / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#5: Chemical ChemComp-OCA / OCTANOIC ACID (CAPRYLIC ACID)


Mass: 144.211 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H16O2
#6: Chemical ChemComp-UNL / UNKNOWN LIGAND


Mass: 238.278 Da / Num. of mol.: 2 / Source method: isolated from a natural source
#7: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6O2
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 433 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.43 Å3/Da / Density % sol: 49.44 %
Crystal growTemperature: 311 K / Method: vapor diffusion, sitting drop
Details: Prior to crystallization, protein was incubated with myristic acid (5 mM final concentration of fatty acid) for several hours at 37 oC. Then, 0.2 ul of 100 mg/ml protein in 25 mM Tris (pH 7. ...Details: Prior to crystallization, protein was incubated with myristic acid (5 mM final concentration of fatty acid) for several hours at 37 oC. Then, 0.2 ul of 100 mg/ml protein in 25 mM Tris (pH 7.4) and 50 mM NaCl were mixed with 0.2 ul of the well condition (25% PEG 3350, 50 mM K2HPO4 at pH 7.0), the crystallization plate was incubated at 37oC for several days and, after growth of the first HSA crystals, the plate was transferred to RT. JMS-053 powder (~50 ug) was added to the crystallization drop containing crystals, and then incubated for 48 h before harvesting.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.979 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Feb 11, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 2.2→50 Å / Num. obs: 59720 / % possible obs: 92.9 % / Redundancy: 2.6 % / Rmerge(I) obs: 0.05 / Rpim(I) all: 0.038 / Rrim(I) all: 0.063 / Χ2: 0.835 / Net I/σ(I): 10.4 / Num. measured all: 156912
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
2.2-2.242.50.67829810.6090.5250.8620.92991
2.24-2.282.50.54829070.7240.4180.6930.87890
2.28-2.322.50.54727350.6830.4160.6910.94486
2.32-2.372.60.43230030.7750.3220.5420.96194
2.37-2.422.70.35430850.8630.2650.4450.96995.2
2.42-2.482.70.30229550.8820.2250.3790.95193.7
2.48-2.542.60.24930690.9230.1850.3120.95294.3
2.54-2.612.60.20530430.9320.1530.2580.91894.4
2.61-2.692.60.16829440.9480.1260.2110.88792.5
2.69-2.772.60.13329360.9660.10.1670.9390.3
2.77-2.872.60.10628200.9750.080.1340.87689
2.87-2.992.60.08331510.9830.0640.1060.82196.1
2.99-3.122.70.06430150.9870.0490.0810.75995.1
3.12-3.292.70.05130520.9870.040.0650.75994.9
3.29-3.492.70.04130320.9910.0320.0520.69193.1
3.49-3.762.60.03828180.9880.0290.0480.69589.3
3.76-4.142.70.03431140.9920.0260.0430.65796.5
4.14-4.742.70.03330780.9930.0250.0410.6195.1
4.74-5.972.60.03829440.9880.0280.0470.72992.1
5.97-502.70.03830380.9910.030.0490.83694.6

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Processing

Software
NameVersionClassification
REFMAC5.8.0258refinement
PDB_EXTRACTdata extraction
HKL-3000data reduction
MOLREPphasing
Cootmodel building
HKL-3000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6HSC

6hsc
PDB Unreleased entry


Resolution: 2.2→46.01 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.906 / SU B: 15.997 / SU ML: 0.2 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.43 / ESU R Free: 0.258 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2469 2640 4.9 %RANDOM
Rwork0.1924 ---
obs0.195 51130 84.33 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 205.39 Å2 / Biso mean: 44.29 Å2 / Biso min: 11.19 Å2
Baniso -1Baniso -2Baniso -3
1--0.34 Å20.28 Å20.35 Å2
2--0.74 Å2-0.2 Å2
3----0.42 Å2
Refinement stepCycle: final / Resolution: 2.2→46.01 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9256 0 255 433 9944
Biso mean--55.86 37.49 -
Num. residues----1164
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0030.0139761
X-RAY DIFFRACTIONr_bond_other_d0.0180.0179168
X-RAY DIFFRACTIONr_angle_refined_deg1.1431.65313122
X-RAY DIFFRACTIONr_angle_other_deg1.4321.5821433
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.04651170
X-RAY DIFFRACTIONr_dihedral_angle_2_deg28.79723.427499
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.543151750
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.0031548
X-RAY DIFFRACTIONr_chiral_restr0.0480.21216
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.0210774
X-RAY DIFFRACTIONr_gen_planes_other0.0020.021918
Refine LS restraints NCS

Ens-ID: 1 / Number: 18667 / Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.08 Å / Weight position: 0.05

Dom-IDAuth asym-ID
1A
2B
LS refinement shellResolution: 2.2→2.257 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.3 90 -
Rwork0.26 1743 -
all-1833 -
obs--38.4 %
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)
14.15062.02641.57259.01882.45543.5202-0.0596-0.12540.15170.4705-0.14480.1030.0561-0.04550.20450.0563-0.0434-0.02650.08790.01910.05728.345109.38122.844
24.45684.26382.636113.28666.72016.7266-0.10910.49110.2457-0.50610.09690.2057-0.3140.11250.01210.0894-0.0516-0.06070.12180.06920.077527.325115.55916.448
37.63670.89381.13783.30971.81521.9257-0.15160.42750.16510.03890.12290.6431-0.1493-0.23670.02860.1534-0.04640.01530.25680.16290.307113.45113.38722.053
44.3148-4.9874-7.87269.943512.229616.7579-0.64690.2816-0.1830.82610.14960.55731.2361-0.08530.49730.1899-0.0972-0.06750.33990.04510.407113.5697.66518.891
52.9125-1.9027-1.97543.08531.9164.96360.02690.1485-0.24330.00210.03-0.10810.09370.2877-0.05680.1049-0.0811-0.01220.1396-0.04410.135133.3293.97310.614
619.3887-4.4259-19.72311.13963.764724.4859-0.1903-0.1227-0.35120.06230.01370.07580.14210.12820.17650.2233-0.0928-0.01130.06170.04660.250326.63785.92422.675
715.00661.18613.39713.8009-0.4056.47130.03330.25640.3929-0.03740.070.1481-0.0086-0.0586-0.10320.076-0.0072-0.03130.01770.0360.078526.1685.17242.42
82.2564-1.68740.87723.2986-1.9483.5382-0.07460.04230.17230.36640.0340.0785-0.4829-0.00850.04050.1753-0.0757-0.0810.11710.04710.176228.79697.37541.203
90.9565-0.90932.76778.3938-7.653511.4841-0.01720.28640.0599-0.1627-0.5195-0.6958-0.01121.09540.53680.093-0.0845-0.02930.41280.07440.288941.16293.44736.434
102.88640.1737-0.94191.3895-0.24864.9612-0.2288-0.1788-0.19790.43450.08970.0260.31360.26770.13910.22320.0632-0.00580.05250.06130.138427.21675.58655.214
111.9548-0.4565-3.8261.13064.766222.6983-0.32830.1777-0.24320.26240.2988-0.02861.06690.91850.02940.30140.0361-0.01030.1445-0.02410.200230.38863.66536.856
123.07010.22432.32141.92231.31638.6168-0.02530.5390.042-0.06250.11940.0116-0.09940.843-0.09420.1267-0.0709-0.02670.2396-0.01080.091426.32168.04122.546
137.0326-0.84995.77062.68952.753819.2983-0.6563-0.33440.6892-0.2485-0.05050.3952-1.2324-1.69540.70670.13670.0825-0.12750.2258-0.02510.227615.65473.15228.594
140.764-0.44791.27634.52313.38876.61820.24170.30120.038-0.603-0.17280.00560.47290.2826-0.06890.7124-0.1681-0.1240.40560.00830.171620.24157.6874.991
153.2239-0.9055-0.53767.36641.28152.389-0.17-0.176-0.19990.09580.02350.20060.11940.01550.14640.0245-0.00240.01780.07660.02310.074731.8616.21571.723
166.1752-0.7959-0.53422.31130.5971.6387-0.0898-0.3610.03960.03680.2550.40620.1247-0.2684-0.16510.10820.00770.00850.1880.09490.25417.8515.69368.436
177.53960.26032.81541.95442.27786.10230.3059-0.12110.2255-0.0744-0.0691-0.01150.0367-0.1316-0.23680.0646-0.0531-0.01580.1587-0.02710.152633.61223.75785.717
186.6195-1.9836-0.19275.27352.07437.4292-0.002-0.36790.4708-0.23520.12780.2829-0.24660.0587-0.12580.12390.0085-0.03290.0415-0.03810.115629.23520.66973.98
194.5217-0.56044.21580.1373-0.84229.0227-0.0742-0.0380.6132-0.0349-0.0851-0.0779-0.09120.35410.15930.2178-0.0103-0.00560.1568-0.02020.239736.94329.66674.331
201.8093-0.14260.10984.0783-2.18054.399-0.0783-0.0164-0.1686-0.21310.00020.08780.45870.09940.07810.078-0.02790.04550.09480.0060.116832.53524.76149.58
212.86941.4111-2.90179.2721-7.43238.917-0.0733-0.2787-0.02050.263-0.5042-0.67180.13151.08060.57750.0650.0296-0.0050.3780.06880.197744.63124.86356.151
222.0509-1.02572.09711.8056-0.2365.9193-0.20670.37460.3878-0.2063-0.0702-0.04650.00840.61970.27680.2597-0.1366-0.0190.18990.05840.259533.20940.16437.253
232.26290.50421.39111.56082.63978.5411-0.2764-0.04850.354-0.36840.08810.1705-0.85890.07490.18820.2294-0.0851-0.08340.05750.04650.225429.28851.12145.799
244.6594-0.2015-3.23621.31140.85285.0573-0.2082-0.3212-0.12960.29980.19930.10760.35570.37870.00880.1378-0.0084-0.00890.12810.02260.153125.11546.88467.883
252.70730.7891-1.01573.7451.24324.76650.1063-0.53990.02930.8255-0.13510.28990.0927-0.04640.02880.2435-0.01820.08140.18650.02180.197120.25953.38678.41
264.5685-0.8830.89773.3497-3.870714.0680.2328-0.29260.23040.7526-0.5293-0.0825-0.27740.70960.29650.4843-0.1173-0.03320.3237-0.08210.168325.95765.20982.068
2716.72268.2092-0.94534.1308-1.443315.16910.4147-1.14-0.83980.3272-0.7277-0.312-1.41783.1480.3131.26280.0377-0.08340.83860.19120.474730.85358.594100.348
283.9688-0.2469-1.732118.8972-10.967713.03680.1438-0.40060.18561.12810.7080.54450.0821-0.1465-0.85180.8072-0.0036-0.04320.3134-0.11140.107720.51265.23393.055
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A3 - 33
2X-RAY DIFFRACTION2A34 - 59
3X-RAY DIFFRACTION3A60 - 98
4X-RAY DIFFRACTION4A99 - 115
5X-RAY DIFFRACTION5A116 - 179
6X-RAY DIFFRACTION6A180 - 203
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