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- PDB-1tr0: Crystal Structure of a boiling stable protein SP1 -

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Basic information

Entry
Database: PDB / ID: 1tr0
TitleCrystal Structure of a boiling stable protein SP1
Componentsstable protein 1
KeywordsPLANT PROTEIN
Function / homology
Function and homology information


pollen tube adhesion
Similarity search - Function
Stress-response A/B barrel domain-containing protein HS1/DABB1-like / Stress responsive alpha-beta barrel / Stress responsive A/B Barrel Domain / Stress-response A/B barrel domain profile. / Stress responsive A/B Barrel Domain / Alpha-Beta Plaits - #100 / Dimeric alpha-beta barrel / Alpha-Beta Plaits / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Biological speciesPopulus tremula (European aspen)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å
AuthorsAlmog, O. / Gonzalez, A. / Sofer, O. / Dgany, O. / Shoseyov, O.
CitationJournal: J.Biol.Chem. / Year: 2004
Title: The structural basis of the thermostability of SP1, a novel plant (Populus tremula) boiling stable protein
Authors: Dgany, O. / Gonzalez, A. / Sofer, O. / Wang, W. / Zolotnitsky, G. / Wolf, A. / Shoham, Y. / Altman, A. / Wolf, S.G. / Shoseyov, O. / Almog, O.
History
DepositionJun 18, 2004Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Sep 21, 2004Provider: repository / Type: Initial release
Revision 1.1Apr 30, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Non-polymer description / Version format compliance
Revision 1.3Oct 25, 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 / struct_ncs_dom_lim / struct_site
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.end_auth_comp_id / _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: stable protein 1
B: stable protein 1
C: stable protein 1
D: stable protein 1
E: stable protein 1
F: stable protein 1
G: stable protein 1
H: stable protein 1
I: stable protein 1
J: stable protein 1
K: stable protein 1
L: stable protein 1
M: stable protein 1
N: stable protein 1
O: stable protein 1
P: stable protein 1
R: stable protein 1
S: stable protein 1
T: stable protein 1
U: stable protein 1
V: stable protein 1
W: stable protein 1
X: stable protein 1
Y: stable protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)300,36148
Polymers298,15124
Non-polymers2,21024
Water57,2703179
1
A: stable protein 1
B: stable protein 1
C: stable protein 1
D: stable protein 1
E: stable protein 1
F: stable protein 1
G: stable protein 1
H: stable protein 1
I: stable protein 1
J: stable protein 1
K: stable protein 1
L: stable protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,18124
Polymers149,07612
Non-polymers1,10512
Water21612
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area41510 Å2
ΔGint-135 kcal/mol
Surface area45250 Å2
MethodPISA
2
M: stable protein 1
N: stable protein 1
O: stable protein 1
P: stable protein 1
R: stable protein 1
S: stable protein 1
T: stable protein 1
U: stable protein 1
V: stable protein 1
W: stable protein 1
X: stable protein 1
Y: stable protein 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,18124
Polymers149,07612
Non-polymers1,10512
Water21612
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area41390 Å2
ΔGint-142 kcal/mol
Surface area45270 Å2
MethodPISA
Unit cell
Length a, b, c (Å)97.028, 94.750, 168.029
Angle α, β, γ (deg.)90.00, 90.11, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F
71G
81H
91I
101J
111K
121L
131M
141N
151O
161P
171R
181S
191T
201U
211V
221W
231X
241Y
251A
261B
271C
281D
291E
301F
311G
321H
331I
341J
351K
361L
371M
381N
391O
401P
411R
421S
431T
441U
451V
461W
471X
481Y
491A
501B
511C
521D
531E
541F
551G
561H
571I
581J
591K
601L
611M
621N
631O
641P
651R
661S
671T
681U
691V
701W
711X
721Y
731A
741B
751C
761D
771E
781F
791G
801H
811I
821J
831K
841L
851M
861N
871O
881P
891R
901S
911T
921U
931V
941W
951X
961Y

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDRefine codeAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11THRTHRTHRTHR5AA33
21THRTHRTHRTHR5BB33
31THRTHRTHRTHR5CC33
41THRTHRTHRTHR5DD33
51THRTHRTHRTHR5EE33
61THRTHRTHRTHR5FF33
71THRTHRTHRTHR5GG33
81THRTHRTHRTHR5HH33
91THRTHRTHRTHR5II33
101THRTHRTHRTHR5JJ33
111THRTHRTHRTHR5KK33
121THRTHRTHRTHR5LL33
131THRTHRTHRTHR5MM33
141THRTHRTHRTHR5NN33
151THRTHRTHRTHR5OO33
161THRTHRTHRTHR5PP33
171THRTHRTHRTHR5RQ33
181THRTHRTHRTHR5SR33
191THRTHRTHRTHR5TS33
201THRTHRTHRTHR5UT33
211THRTHRTHRTHR5VU33
221THRTHRTHRTHR5WV33
231THRTHRTHRTHR5XW33
241THRTHRTHRTHR5YX33
252ARGARGTHRTHR4AA4 - 224 - 22
262ARGARGTHRTHR4BB4 - 224 - 22
272ARGARGTHRTHR4CC4 - 224 - 22
282ARGARGTHRTHR4DD4 - 224 - 22
292ARGARGTHRTHR4EE4 - 224 - 22
302ARGARGTHRTHR4FF4 - 224 - 22
312ARGARGTHRTHR4GG4 - 224 - 22
322ARGARGTHRTHR4HH4 - 224 - 22
332ARGARGTHRTHR4II4 - 224 - 22
342ARGARGTHRTHR4JJ4 - 224 - 22
352ARGARGTHRTHR4KK4 - 224 - 22
362ARGARGTHRTHR4LL4 - 224 - 22
372ARGARGTHRTHR4MM4 - 224 - 22
382ARGARGTHRTHR4NN4 - 224 - 22
392ARGARGTHRTHR4OO4 - 224 - 22
402ARGARGTHRTHR4PP4 - 224 - 22
412ARGARGTHRTHR4RQ4 - 224 - 22
422ARGARGTHRTHR4SR4 - 224 - 22
432ARGARGTHRTHR4TS4 - 224 - 22
442ARGARGTHRTHR4UT4 - 224 - 22
452ARGARGTHRTHR4VU4 - 224 - 22
462ARGARGTHRTHR4WV4 - 224 - 22
472ARGARGTHRTHR4XW4 - 224 - 22
482ARGARGTHRTHR4YX4 - 224 - 22
493ARGARGARGARG5AA2323
503ARGARGARGARG5BB2323
513ARGARGARGARG5CC2323
523ARGARGARGARG5DD2323
533ARGARGARGARG5EE2323
543ARGARGARGARG5FF2323
553ARGARGARGARG5GG2323
563ARGARGARGARG5HH2323
573ARGARGARGARG5II2323
583ARGARGARGARG5JJ2323
593ARGARGARGARG5KK2323
603ARGARGARGARG5LL2323
613ARGARGARGARG5MM2323
623ARGARGARGARG5NN2323
633ARGARGARGARG5OO2323
643ARGARGARGARG5PP2323
653ARGARGARGARG5RQ2323
663ARGARGARGARG5SR2323
673ARGARGARGARG5TS2323
683ARGARGARGARG5UT2323
693ARGARGARGARG5VU2323
703ARGARGARGARG5WV2323
713ARGARGARGARG5XW2323
723ARGARGARGARG5YX2323
734GLUGLUTYRTYR4AA24 - 10824 - 108
744GLUGLUTYRTYR4BB24 - 10824 - 108
754GLUGLUTYRTYR4CC24 - 10824 - 108
764GLUGLUTYRTYR4DD24 - 10824 - 108
774GLUGLUTYRTYR4EE24 - 10824 - 108
784GLUGLUTYRTYR4FF24 - 10824 - 108
794GLUGLUTYRTYR4GG24 - 10824 - 108
804GLUGLUTYRTYR4HH24 - 10824 - 108
814GLUGLUTYRTYR4II24 - 10824 - 108
824GLUGLUTYRTYR4JJ24 - 10824 - 108
834GLUGLUTYRTYR4KK24 - 10824 - 108
844GLUGLUTYRTYR4LL24 - 10824 - 108
854GLUGLUTYRTYR4MM24 - 10824 - 108
864GLUGLUTYRTYR4NN24 - 10824 - 108
874GLUGLUTYRTYR4OO24 - 10824 - 108
884GLUGLUTYRTYR4PP24 - 10824 - 108
894GLUGLUTYRTYR4RQ24 - 10824 - 108
904GLUGLUTYRTYR4SR24 - 10824 - 108
914GLUGLUTYRTYR4TS24 - 10824 - 108
924GLUGLUTYRTYR4UT24 - 10824 - 108
934GLUGLUTYRTYR4VU24 - 10824 - 108
944GLUGLUTYRTYR4WV24 - 10824 - 108
954GLUGLUTYRTYR4XW24 - 10824 - 108
964GLUGLUTYRTYR4YX24 - 10824 - 108

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Components

#1: Protein ...
stable protein 1 / boling stable protein


Mass: 12422.962 Da / Num. of mol.: 24 / Source method: isolated from a natural source / Source: (natural) Populus tremula (European aspen) / References: UniProt: Q9AR79
#2: Chemical...
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: C3H8O3
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 3179 / 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: 2.7 Å3/Da / Density % sol: 53.8 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: PEG 3000, Sodium Chloride, Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 0.954 Å
DetectorType: ADSC QUANTUM 4 / Detector: CCD / Date: Apr 28, 2002
RadiationMonochromator: Si 111 double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.954 Å / Relative weight: 1
ReflectionResolution: 1.8→48.5 Å / Num. all: 246060 / Num. obs: 246060 / % possible obs: 92.5 % / Observed criterion σ(F): 7 / Observed criterion σ(I): 2.8 / Redundancy: 1.9 % / Rsym value: 0.087
Reflection shellResolution: 1.8→1.9 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.447 / Mean I/σ(I) obs: 2.8 / % possible all: 88.4

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Processing

Software
NameVersionClassification
REFMAC5.1.24refinement
Blu-Icedata collection
CCP4(SCALA)data scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: pdb entry 1SI9
Resolution: 1.8→48.5 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.94 / SU B: 2.623 / SU ML: 0.079 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.119 / ESU R Free: 0.116
Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.20192 13491 5.2 %RANDOM
Rwork0.16234 ---
all0.164 246060 --
obs0.16447 246060 100 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 7.848 Å2
Baniso -1Baniso -2Baniso -3
1--0.81 Å20 Å2-0.03 Å2
2--1.68 Å20 Å2
3----0.87 Å2
Refinement stepCycle: LAST / Resolution: 1.8→48.5 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20712 0 144 3179 24035
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0170.02121348
X-RAY DIFFRACTIONr_bond_other_d0.0020.0218870
X-RAY DIFFRACTIONr_angle_refined_deg1.5881.96428851
X-RAY DIFFRACTIONr_angle_other_deg0.991343953
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.69952520
X-RAY DIFFRACTIONr_chiral_restr0.1020.23192
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.0223532
X-RAY DIFFRACTIONr_gen_planes_other0.0090.024560
X-RAY DIFFRACTIONr_nbd_refined0.2170.24345
X-RAY DIFFRACTIONr_nbd_other0.2560.222963
X-RAY DIFFRACTIONr_nbtor_other0.0890.212620
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1710.22647
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1170.28
X-RAY DIFFRACTIONr_symmetry_vdw_other0.3520.291
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1920.267
X-RAY DIFFRACTIONr_mcbond_it0.8291.512672
X-RAY DIFFRACTIONr_mcangle_it1.464220415
X-RAY DIFFRACTIONr_scbond_it2.52638676
X-RAY DIFFRACTIONr_scangle_it3.7114.58436
Refine LS restraints NCS

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

Dom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
1A1612medium positional0.30.5
2B1612medium positional0.380.5
3C1612medium positional0.350.5
4D1612medium positional0.390.5
5E1612medium positional0.430.5
6F1612medium positional0.30.5
7G1612medium positional0.290.5
8H1612medium positional0.310.5
9I1612medium positional0.330.5
10J1612medium positional0.310.5
11K1612medium positional0.340.5
12L1612medium positional0.380.5
13M1612medium positional0.250.5
14N1612medium positional0.330.5
15O1612medium positional0.360.5
16P1612medium positional0.330.5
17R1612medium positional0.280.5
18S1612medium positional0.310.5
19T1612medium positional0.250.5
20U1612medium positional0.350.5
21V1612medium positional0.410.5
22W1612medium positional0.350.5
23X1612medium positional0.450.5
24Y1612medium positional0.320.5
1A25loose positional2.415
2B25loose positional1.375
3C25loose positional1.745
4D25loose positional1.615
5E25loose positional1.785
6F25loose positional1.645
7G25loose positional1.425
8H25loose positional1.835
9I25loose positional1.935
10J25loose positional1.695
11K25loose positional1.425
12L25loose positional1.815
13M25loose positional1.995
14N25loose positional1.895
15O25loose positional1.785
16P25loose positional1.775
17R25loose positional1.65
18S25loose positional2.125
19T25loose positional2.455
20U25loose positional1.515
21V25loose positional1.725
22W25loose positional1.995
23X25loose positional1.75
24Y25loose positional2.325
1A1612medium thermal0.72
2B1612medium thermal0.62
3C1612medium thermal0.662
4D1612medium thermal0.692
5E1612medium thermal0.832
6F1612medium thermal1.142
7G1612medium thermal1.42
8H1612medium thermal1.072
9I1612medium thermal0.822
10J1612medium thermal0.812
11K1612medium thermal0.782
12L1612medium thermal0.842
13M1612medium thermal0.962
14N1612medium thermal0.882
15O1612medium thermal0.762
16P1612medium thermal0.722
17R1612medium thermal0.682
18S1612medium thermal0.782
19T1612medium thermal0.642
20U1612medium thermal0.722
21V1612medium thermal0.882
22W1612medium thermal1.022
23X1612medium thermal0.822
24Y1612medium thermal1.272
1A25loose thermal1.2810
2B25loose thermal3.4410
3C25loose thermal1.1410
4D25loose thermal0.810
5E25loose thermal1.910
6F25loose thermal6.6110
7G25loose thermal5.9910
8H25loose thermal6.0810
9I25loose thermal5.4710
10J25loose thermal4.6110
11K25loose thermal6.8510
12L25loose thermal5.9810
13M25loose thermal9.7910
14N25loose thermal3.610
15O25loose thermal5.7110
16P25loose thermal2.4710
17R25loose thermal1.4210
18S25loose thermal2.6210
19T25loose thermal3.6210
20U25loose thermal1.2710
21V25loose thermal1.8910
22W25loose thermal2.210
23X25loose thermal5.6610
24Y25loose thermal1.5210
LS refinement shellResolution: 1.8→1.847 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rwork0.231 17385
Rfree-0

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