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- PDB-3hhq: Crystal structure of apo dUT1p from Saccharomyces cerevisiae -

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Basic information

Entry
Database: PDB / ID: 3hhq
TitleCrystal structure of apo dUT1p from Saccharomyces cerevisiae
ComponentsDeoxyuridine 5'-triphosphate nucleotidohydrolase
KeywordsHYDROLASE / trimer / beta barrel / apo structure / dUTP pyrophosphatase / Saccharomyces cerevisiae / molecular replacement / Nucleotide metabolism / Phosphoprotein
Function / homology
Function and homology information


pyrimidine deoxyribonucleoside triphosphate catabolic process / dITP catabolic process / dITP diphosphatase activity / Interconversion of nucleotide di- and triphosphates / dUTP catabolic process / dUMP biosynthetic process / dUTP diphosphatase / dUTP diphosphatase activity / magnesium ion binding / nucleus / cytoplasm
Similarity search - Function
Deoxyuridine triphosphate nucleotidohydrolase / Deoxyuridine triphosphatase (dUTPase) / Deoxyuridine 5'-Triphosphate Nucleotidohydrolase; Chain A / dUTPase-like / dUTPase / dUTPase, trimeric / dUTPase-like superfamily / Distorted Sandwich / Mainly Beta
Similarity search - Domain/homology
DI(HYDROXYETHYL)ETHER / Deoxyuridine 5'-triphosphate nucleotidohydrolase
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsSinger, A.U. / Evdokimova, E. / Kudritska, M. / Dong, A. / Edwards, A.M. / Yakunin, A.F. / Savchenko, A.
CitationJournal: Biochem.J. / Year: 2011
Title: Structure and activity of the Saccharomyces cerevisiae dUTP pyrophosphatase DUT1, an essential housekeeping enzyme.
Authors: Tchigvintsev, A. / Singer, A.U. / Flick, R. / Petit, P. / Brown, G. / Evdokimova, E. / Savchenko, A. / Yakunin, A.F.
History
DepositionMay 15, 2009Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 16, 2009Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Refinement description / Version format compliance
Revision 1.2Oct 10, 2012Group: Database references
Revision 1.3Sep 6, 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_ref_seq_dif / struct_site
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_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _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.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_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.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Deoxyuridine 5'-triphosphate nucleotidohydrolase
B: Deoxyuridine 5'-triphosphate nucleotidohydrolase
C: Deoxyuridine 5'-triphosphate nucleotidohydrolase
D: Deoxyuridine 5'-triphosphate nucleotidohydrolase
E: Deoxyuridine 5'-triphosphate nucleotidohydrolase
F: Deoxyuridine 5'-triphosphate nucleotidohydrolase
G: Deoxyuridine 5'-triphosphate nucleotidohydrolase
H: Deoxyuridine 5'-triphosphate nucleotidohydrolase
I: Deoxyuridine 5'-triphosphate nucleotidohydrolase
J: Deoxyuridine 5'-triphosphate nucleotidohydrolase
K: Deoxyuridine 5'-triphosphate nucleotidohydrolase
L: Deoxyuridine 5'-triphosphate nucleotidohydrolase
M: Deoxyuridine 5'-triphosphate nucleotidohydrolase
N: Deoxyuridine 5'-triphosphate nucleotidohydrolase
O: Deoxyuridine 5'-triphosphate nucleotidohydrolase
P: Deoxyuridine 5'-triphosphate nucleotidohydrolase
Q: Deoxyuridine 5'-triphosphate nucleotidohydrolase
R: Deoxyuridine 5'-triphosphate nucleotidohydrolase
S: Deoxyuridine 5'-triphosphate nucleotidohydrolase
T: Deoxyuridine 5'-triphosphate nucleotidohydrolase
U: Deoxyuridine 5'-triphosphate nucleotidohydrolase
V: Deoxyuridine 5'-triphosphate nucleotidohydrolase
W: Deoxyuridine 5'-triphosphate nucleotidohydrolase
X: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)427,103132
Polymers419,87124
Non-polymers7,232108
Water31,2021732
1
A: Deoxyuridine 5'-triphosphate nucleotidohydrolase
B: Deoxyuridine 5'-triphosphate nucleotidohydrolase
C: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)52,98511
Polymers52,4843
Non-polymers5018
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8400 Å2
ΔGint-51.5 kcal/mol
Surface area15070 Å2
MethodPISA
2
D: Deoxyuridine 5'-triphosphate nucleotidohydrolase
E: Deoxyuridine 5'-triphosphate nucleotidohydrolase
F: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,37717
Polymers52,4843
Non-polymers89314
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8240 Å2
ΔGint-49.2 kcal/mol
Surface area14990 Å2
MethodPISA
3
G: Deoxyuridine 5'-triphosphate nucleotidohydrolase
H: Deoxyuridine 5'-triphosphate nucleotidohydrolase
I: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,16811
Polymers52,4843
Non-polymers6848
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8180 Å2
ΔGint-44.1 kcal/mol
Surface area14880 Å2
MethodPISA
4
J: Deoxyuridine 5'-triphosphate nucleotidohydrolase
K: Deoxyuridine 5'-triphosphate nucleotidohydrolase
L: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,53018
Polymers52,4843
Non-polymers1,04615
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8440 Å2
ΔGint-50.1 kcal/mol
Surface area14960 Å2
MethodPISA
5
M: Deoxyuridine 5'-triphosphate nucleotidohydrolase
N: Deoxyuridine 5'-triphosphate nucleotidohydrolase
O: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,73023
Polymers52,4843
Non-polymers1,24620
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8190 Å2
ΔGint-47.8 kcal/mol
Surface area15170 Å2
MethodPISA
6
P: Deoxyuridine 5'-triphosphate nucleotidohydrolase
Q: Deoxyuridine 5'-triphosphate nucleotidohydrolase
R: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,39717
Polymers52,4843
Non-polymers91314
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8380 Å2
ΔGint-50.1 kcal/mol
Surface area14970 Å2
MethodPISA
7
S: Deoxyuridine 5'-triphosphate nucleotidohydrolase
T: Deoxyuridine 5'-triphosphate nucleotidohydrolase
U: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,41018
Polymers52,4843
Non-polymers92715
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8310 Å2
ΔGint-49 kcal/mol
Surface area15190 Å2
MethodPISA
8
V: Deoxyuridine 5'-triphosphate nucleotidohydrolase
W: Deoxyuridine 5'-triphosphate nucleotidohydrolase
X: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,50617
Polymers52,4843
Non-polymers1,02214
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8350 Å2
ΔGint-43.7 kcal/mol
Surface area15010 Å2
MethodPISA
Unit cell
Length a, b, c (Å)95.461, 95.466, 97.594
Angle α, β, γ (deg.)98.79, 97.42, 107.13
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F
71G
81H
91I
101J
111K
121L
131M
141N
151O
161P
171Q
181R
191S
201T
211U
221V
231W
241X

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1114A5 - 140
2114B5 - 140
3114C5 - 140
4114D5 - 140
5114E5 - 140
6114F5 - 140
7114G5 - 140
8114H5 - 140
9114I5 - 140
10114J5 - 140
11114K5 - 140
12114L5 - 140
13114M5 - 140
14114N5 - 140
15114O5 - 140
16114P5 - 140
17114Q5 - 140
18114R5 - 140
19114S5 - 140
20114T5 - 140
21114U5 - 140
22114V5 - 140
23114W5 - 140
24114X5 - 140

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Components

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Protein , 1 types, 24 molecules ABCDEFGHIJKLMNOPQRSTUVWX

#1: Protein ...
Deoxyuridine 5'-triphosphate nucleotidohydrolase / dUTPase / dUTP pyrophosphatase


Mass: 17494.643 Da / Num. of mol.: 24
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Gene: DUT1, dUT1p, YBR1705, YBR252W / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(GOLD)DE3 / References: UniProt: P33317, dUTP diphosphatase

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Non-polymers , 7 types, 1840 molecules

#2: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 35 / Source method: obtained synthetically / Formula: SO4
#3: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Na
#4: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: Cl
#5: Chemical...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 34 / Source method: obtained synthetically / Formula: C2H6O2
#6: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C4H10O3
#7: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1732 / Source method: isolated from a natural source / Formula: H2O

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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: 1.97 Å3/Da / Density % sol: 37.44 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / pH: 5.5
Details: 0.1M Ammonium sulfate, 0.1M Bis-Tris pH 5.5, 25% PEG 3350 plus 0.015 mg/mL Trypsin. Cryoprotected with a solution of 7% Glycerol, 7% Ethylene glycol and 7% Sucrose, VAPOR DIFFUSION, HANGING ...Details: 0.1M Ammonium sulfate, 0.1M Bis-Tris pH 5.5, 25% PEG 3350 plus 0.015 mg/mL Trypsin. Cryoprotected with a solution of 7% Glycerol, 7% Ethylene glycol and 7% Sucrose, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU FR-E+ SUPERBRIGHT / Wavelength: 1.54178 Å
DetectorType: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Jun 11, 2008 / Details: mirrors
RadiationMonochromator: VariMax HR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.54178 Å / Relative weight: 1
ReflectionResolution: 2→50 Å / Num. all: 214470 / Num. obs: 191238 / % possible obs: 89.2 % / Redundancy: 3.4 % / Biso Wilson estimate: 30.8 Å2 / Rmerge(I) obs: 0.058 / Net I/σ(I): 19.13
Reflection shellResolution: 2→2.07 Å / Redundancy: 3.2 % / Rmerge(I) obs: 0.441 / Mean I/σ(I) obs: 3.45 / Num. unique all: 19074 / % possible all: 88.3

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Processing

Software
NameVersionClassification
CrystalCleardata collection
PHASERphasing
MOLREPphasing
REFMAC5.2.0019refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 3F4F

3f4f


Resolution: 2→40.62 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.928 / SU B: 8.964 / SU ML: 0.135 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.206 / ESU R Free: 0.186 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.23581 9588 5 %RANDOM
Rwork0.17475 ---
obs0.17783 191230 88.66 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 22.395 Å2
Baniso -1Baniso -2Baniso -3
1-0 Å20 Å20 Å2
2--0 Å20 Å2
3---0 Å2
Refinement stepCycle: LAST / Resolution: 2→40.62 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms22599 0 397 1732 24728
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0210.02223547
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.8511.97631889
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.77753101
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.00424.181873
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.177154025
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.25615158
X-RAY DIFFRACTIONr_chiral_restr0.1190.23854
X-RAY DIFFRACTIONr_gen_planes_refined0.0080.0217058
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.2220.210520
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.3090.215906
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1610.21875
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2150.2124
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.2160.236
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.8841.515251
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.4224702
X-RAY DIFFRACTIONr_scbond_it2.64238392
X-RAY DIFFRACTIONr_scangle_it4.0944.57180
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Ens-ID: 1 / Number: 770 / Refine-ID: X-RAY DIFFRACTION

Dom-IDAuth asym-IDTypeRms dev position (Å)Weight position
1Amedium positional0.430.5
2Bmedium positional0.340.5
3Cmedium positional0.40.5
4Dmedium positional0.360.5
5Emedium positional0.270.5
6Fmedium positional0.360.5
7Gmedium positional0.360.5
8Hmedium positional0.310.5
9Imedium positional0.330.5
10Jmedium positional0.440.5
11Kmedium positional0.40.5
12Lmedium positional0.450.5
13Mmedium positional0.350.5
14Nmedium positional0.340.5
15Omedium positional0.420.5
16Pmedium positional0.30.5
17Qmedium positional0.350.5
18Rmedium positional0.270.5
19Smedium positional0.420.5
20Tmedium positional0.280.5
21Umedium positional0.410.5
22Vmedium positional0.350.5
23Wmedium positional0.350.5
24Xmedium positional0.40.5
1Amedium thermal1.212
2Bmedium thermal1.462
3Cmedium thermal1.122
4Dmedium thermal1.342
5Emedium thermal1.092
6Fmedium thermal1.062
7Gmedium thermal1.362
8Hmedium thermal1.352
9Imedium thermal1.322
10Jmedium thermal1.12
11Kmedium thermal1.322
12Lmedium thermal1.142
13Mmedium thermal1.392
14Nmedium thermal1.312
15Omedium thermal1.282
16Pmedium thermal1.172
17Qmedium thermal1.312
18Rmedium thermal1.132
19Smedium thermal1.492
20Tmedium thermal1.42
21Umedium thermal1.172
22Vmedium thermal1.372
23Wmedium thermal1.222
24Xmedium thermal1.32
LS refinement shellResolution: 2→2.05 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.332 661 -
Rwork0.232 12348 -
obs-13009 81.42 %
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
11.0281-0.4033-0.00382.76270.10061.21770.0076-0.00760.1834-0.09390.0683-0.2336-0.06310.0344-0.0759-0.05480.00560.0098-0.08640.0068-0.04491.604216.032827.7677
20.71450.026-0.40243.04910.15420.6625-0.0225-0.07480.10340.3790.0224-0.05820.05740.02830.0002-0.03090.0297-0.0278-0.0535-0.004-0.09460.6684-0.029436.7942
31.2361-0.1658-0.8011.88820.88181.7036-0.0801-0.12560.0956-0.02140.2779-0.52780.12640.2989-0.1978-0.05020.0061-0.01060.0081-0.04480.066715.83793.605126.9961
42.0020.8040.27691.07610.30170.5333-0.03680.0226-0.0251-0.0559-0.03110.0533-0.013-0.03750.0679-0.05460.02310.002-0.04160.0166-0.1059-1.3323.2929-17.183
51.097-0.2618-0.42452.1880.5181.030.0191-0.03660.20510.1771-0.03780.1016-0.1426-0.01070.0187-0.00480.01050.0153-0.0414-0.0053-0.0591-1.380239.862-8.1261
61.9997-0.30.04861.10.18040.68680.0273-0.0688-0.0190.0523-0.0014-0.0109-0.05470.0817-0.0258-0.0681-0.01-0.0126-0.03850.021-0.073114.534629.6177-8.4472
71.42230.23-0.06771.2181-0.08311.56680.0434-0.0154-0.09870.15460.0477-0.04380.3422-0.236-0.09110.0209-0.0425-0.0592-0.00660.0385-0.135633.9981-19.5908-7.4066
81.39650.13270.42741.0651-0.08181.26370.03450.1544-0.0452-0.05680.00490.04660.1314-0.093-0.0394-0.0638-0.0253-0.0150.00530.021-0.159728.1182-10.4708-22.7711
92.28280.15191.03490.8004-0.10621.4232-0.05750.05010.22530.0165-0.0399-0.1556-0.02060.04170.0975-0.07710.0007-0.0176-0.03850.0194-0.089844.467-5.9336-14.6888
102.3111-0.0797-0.13290.90080.25581.05460.0522-0.0616-0.12250.02390.02550.11570.0132-0.0554-0.0777-0.09080.00490.0189-0.06170.0192-0.0254-17.3374-9.7866-10.4596
112.47640.5231-0.0070.8598-0.20970.6503-0.00830.3555-0.0139-0.08350.04740.04810.04470.0539-0.0391-0.07120.0240.0034-0.0141-0.0104-0.1074-2.198-4.3616-19.3876
121.83890.21160.86271.4553-0.09541.01770.20170.0925-0.45460.1124-0.0444-0.16910.19960.1194-0.1573-0.03030.0093-0.0309-0.055-0.0310.0258-1.3662-20.2143-9.2285
130.8447-0.1504-0.01941.1499-0.07671.09490.08990.0269-0.0764-0.05320.04630.24820.1807-0.2079-0.1362-0.0277-0.018-0.066-0.010.0237-0.032944.216420.649322.9769
140.8648-0.02560.06241.5214-0.20941.3850.0037-0.09950.0110.25860.06270.04120.1393-0.0539-0.06640.0435-0.0071-0.0551-0.0488-0.0105-0.105154.952817.584237.6698
150.8199-0.10790.18111.54260.080.66970.0011-0.03680.08350.09610.07180.04880.0487-0.0409-0.0729-0.0387-0.0072-0.0206-0.0564-0.0175-0.105553.949634.321929.2524
161.6434-0.5351-0.11311.3525-0.04580.70410.04420.0675-0.0264-0.0566-0.00190.00510.1061-0.0165-0.0423-0.03340.00640.0041-0.0602-0.0106-0.082668.5248-25.744425.3109
170.85550.2190.18272.55390.45290.6956-0.0351-0.09260.06490.0277-0.04030.0257-0.0499-0.05680.0754-0.05770.0122-0.001-0.02110.0011-0.129869.8762-8.846834.2519
182.1491-0.1590.53091.0099-0.58920.62690.01540.08630.0017-0.0510.03790.2214-0.0168-0.0351-0.0532-0.0531-0.002-0.0026-0.01360.0108-0.056154.1086-13.555425.0239
191.27680.40660.01311.8858-0.22710.6326-0.02410.2189-0.0214-0.10930.0479-0.1436-0.12160.1635-0.02380.0071-0.02220.04290.0196-0.0238-0.165425.9719-29.709124.2429
201.5289-0.0065-0.55941.26670.22741.2582-0.0045-0.03410.07680.14930.03190.0294-0.12880.096-0.02740.00780.01080.007-0.0743-0.0004-0.158516.175-27.347339.8611
210.93320.0587-0.17271.72550.53631.45920.0022-0.0117-0.16470.0348-0.00830.07830.01240.01250.0062-0.06830.00190.0084-0.07530.0007-0.114716.2963-44.04531.865
220.8482-0.00160.01650.90790.08661.03460.0125-0.04260.15580.03750.06110.0079-0.18520.1301-0.0736-0.0358-0.01950.0186-0.0342-0.0324-0.109658.724939.4656-5.9086
231.0782-0.0716-0.20321.1276-0.03881.25130.05350.14270.0054-0.0978-0.00350.0503-0.06770.0926-0.05-0.0525-0.0174-0.0181-0.0044-0.0237-0.117664.094830.2225-20.6893
241.57430.0132-0.21330.93740.01010.68620.05370.032-0.0676-0.01090.00620.1386-0.0289-0.0276-0.0599-0.0606-0.0058-0.03-0.0456-0.0199-0.134948.029325.6749-12.2609
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A6 - 132
2X-RAY DIFFRACTION2B6 - 134
3X-RAY DIFFRACTION3C6 - 133
4X-RAY DIFFRACTION4D7 - 132
5X-RAY DIFFRACTION5E6 - 133
6X-RAY DIFFRACTION6F7 - 132
7X-RAY DIFFRACTION7G7 - 133
8X-RAY DIFFRACTION8H7 - 132
9X-RAY DIFFRACTION9I6 - 133
10X-RAY DIFFRACTION10J7 - 132
11X-RAY DIFFRACTION11K7 - 134
12X-RAY DIFFRACTION12L6 - 132
13X-RAY DIFFRACTION13M6 - 135
14X-RAY DIFFRACTION14N7 - 132
15X-RAY DIFFRACTION15O7 - 133
16X-RAY DIFFRACTION16P7 - 132
17X-RAY DIFFRACTION17Q7 - 132
18X-RAY DIFFRACTION18R7 - 133
19X-RAY DIFFRACTION19S6 - 132
20X-RAY DIFFRACTION20T6 - 133
21X-RAY DIFFRACTION21U7 - 133
22X-RAY DIFFRACTION22V7 - 133
23X-RAY DIFFRACTION23W5 - 134
24X-RAY DIFFRACTION24X7 - 132

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