1neg

Crystal Structure Analysis of N-and C-terminal labeled SH3-domain of alpha-Chicken Spectrin

Method: X-RAY DIFFRACTION D_max: 43.2 Å Quality: GOOD

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Spectrin alpha chain, brain

Gallus gallus

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 965–1024	Fragment：SH3-domain	AZI AZIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Dioxane, MES, Ammonium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.30 Å R-free 0.249

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 1NEG	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1AEY ALPHA-SPECTRIN SRC HOMOLOGY 3 DOMAIN, SOLUTION NMR, 15 STRUCTURES Deposited 1997-03-02	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SRC HOMOLOGY 3 DOMAIN	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 3.5；297 K	Resolution not provided
1AJ3 SOLUTION STRUCTURE OF THE SPECTRIN REPEAT, NMR, 20 STRUCTURES Deposited 1997-05-14	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1763–1872（110 aa） Fragment：16TH REPEAT, RESIDUES 1772 - 1869	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6；308 K	Resolution not provided
1BK2 A-SPECTRIN SH3 DOMAIN D48G MUTANT Deposited 1998-07-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 969–1025（57 aa） Fragment：SH3-DOMAIN	Mutation：D48G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.01 Å R-free 0.325
1CUN CRYSTAL STRUCTURE OF REPEATS 16 AND 17 OF CHICKEN BRAIN ALPHA SPECTRIN Deposited 1999-08-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1771–1982（212 aa） Fragment：REPEATS 16 AND 17 (RESIDUES 1771 TO 1982 PLUS AN N-TERMINAL MET) Chain B 1771–1982（212 aa） Fragment：REPEATS 16 AND 17 (RESIDUES 1771 TO 1982 PLUS AN N-TERMINAL MET) Chain C 1771–1982（212 aa） Fragment：REPEATS 16 AND 17 (RESIDUES 1771 TO 1982 PLUS AN N-TERMINAL MET)	Mutation：L1771V, G1827S Mutation：L1771V, G1827S Mutation：L1771V, G1827S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；1.99M AMMONIUM SULFATE, 0.12M NA, K TARTRATE, 0.1M NA CITRATE PH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.00 Å R-free 0.257
1E6G A-SPECTRIN SH3 DOMAIN A11V, V23L, M25I, V53I, V58L MUTANT Deposited 2000-08-15	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 964–1025（62 aa） Fragment：SH3-DOMAIN RESIDUES 964-1025	Mutation：YES	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；PROTEIN WAS CRYSTALLIZED FROM 1.1 M AMMONIUM SULPHATE, 90MM SODIUM CITRATE/CITRIC ACID, PH=6.0, 90 MM BIS-TRIS PROPANE, 0.9 MM EDTA, 0.9 MM DTT, 0.9 MM SODIUM AZIDE, pH 6.00	Resolution 2.30 Å R-free 0.271
1E6H A-SPECTRIN SH3 DOMAIN A11V, M25I, V44I, V58L MUTANTS Deposited 2000-08-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 964–1025（62 aa） Fragment：SH3-DOMAIN RESIDUES 964-1025	Mutation：YES	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；PROTEIN WAS CRYSTALLIZED FROM 1.1 M AMMONIUM SULPHATE, 90MM SODIUM CITRATE/CITRIC ACID, PH=6.0, 90 MM BIS-TRIS PROPANE, 0.9 MM EDTA, 0.9 MM DTT, 0.9 MM SODIUM AZIDE, pH 6.00	Resolution 2.01 Å R-free 0.276
1E7O A-SPECTRIN SH3 DOMAIN A11V, V23L, M25V, V44I, V58L MUTATIONS Deposited 2000-08-31	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3-DOMAIN, RESIDUES 965-1025	Mutation：YES	GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；PROTEIN WAS CRYSTALLIZED FROM 1.1 M AMMONIUM SULPHATE, 90MM SODIUM CITRATE/CITRIC ACID, PH=6.0, 90 MM BIS-TRIS PROPANE, 0.9 MM EDTA, 0.9 MM DTT, 0.9 MM SODIUM AZIDE, pH 6.00	Resolution 3.20 Å R-free 0.237
1G2B ALPHA-SPECTRIN SRC HOMOLOGY 3 DOMAIN, CIRCULAR PERMUTANT, CUT AT N47-D48 Deposited 2000-10-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1011–1025（15 aa） Fragment：SH3 DOMAIN Chain A 967–1010（44 aa） Fragment：SH3 DOMAIN	Not recorded	SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.12 Å R-free 0.202
1H8K A-SPECTRIN SH3 DOMAIN A11V, V23L, M25V, V53I, V58L MUTANT Deposited 2001-02-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3-DOMAIN RESIDUES 965-1025	Mutation：YES	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.5；PROTEIN WAS CRYSTALLIZED FROM 1.1 M AMMONIUM SULPHATE, 0.1M ACETATE/AC. ACETIC, PH=4.5, 90 MM BIS-TRIS PROPANE, 0.9 MM SODIUM AZIDE, pH 4.50	Resolution 2.70 Å R-free 0.221
1HD3 A-SPECTRIN SH3 DOMAIN F52Y MUTANT Deposited 2000-11-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 964–1025（62 aa） Fragment：SH3-DOMAIN RESIDUES 964-1025	Mutation：YES	SO4 SULFATE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；PROTEIN WAS CRYSTALLIZED FROM 1.1 M AMMONIUM SULPHATE, 90MM SODIUM CITRATE/CITRIC ACID, PH=6.0, 90 MM BIS-TRIS PROPANE, 0.9 MM EDTA, 0.9 MM DTT, 0.9 MM SODIUM AZIDE, pH 6.00	Resolution 1.98 Å R-free 0.265
1M8M SOLID-STATE MAS NMR STRUCTURE OF THE A-SPECTRIN SH3 DOMAIN Deposited 2002-07-25	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SRC HOMOLOGY 3 DOMAIN (RESIDUES 965-1025)	Not recorded	No recorded non-water small molecule	SOLID-STATE NMR NMR measurement conditions pH 7.5；280 K；Ionic strength (raw mmCIF value) SOLID SAMPLE；Pressure AMBIENT NMR sample composition A 200 MM (NH4)2SO4 SOLUTION WAS ADDED TO A 1.15 MM SH3 SOLUTION (PH=3.5) AT A VOLUME RATIO 1:1. THE SOLID SAMPLE WAS OBTAINED BY PRECIPITATION, CHANGING THE PH TO 7.5 IN NH3 ATMOSPHERE.	Resolution not provided
1PWT THERMODYNAMIC ANALYSIS OF ALPHA-SPECTRIN SH3 AND TWO OF ITS CIRCULAR PERMUTANTS WITH DIFFERENT LOOP LENGTHS: DISCERNING THE REASONS FOR RAPID FOLDING IN PROTEINS Deposited 1998-10-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 967–1025（59 aa） Fragment：SH3 DOMAIN	Mutation：MGTG INSTEAD OF MDETG AT THE N-TERMINUS	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 4；pH 4	Resolution 1.77 Å R-free 0.246
1QKW Alpha-spectrin Src Homology 3 domain, N47G mutant in the distal loop. Deposited 1999-08-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 964–1025（62 aa） Fragment：SH3 DOMAIN	Mutation：YES	SO4 SULFATE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；PROTEIN WAS CRYSTALLIZED FROM 1.1 M AMMONIUM SULPHATE, 90MM BIS-TRIS PROPANE, 0.9MM EDTA AND 0.9MM DTT., pH 6.00	Resolution 2.00 Å R-free 0.243
1QKX Alpha-spectrin Src Homology 3 domain, N47A mutant in the distal loop. Deposited 1999-08-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 964–1025（62 aa） Fragment：SH3 DOMAIN RESIDUES 964-1025	Mutation：YES	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；DROP CONTAINS 1.1 M AMM.SULPH., 90MM CITRIC BUFFERPH=6.0, 90MM BIS-TRIS PROPANE, 0.9MM EDTA AND 0.9MM DTT., pH 6.00	Resolution 1.80 Å R-free 0.275
1SHG CRYSTAL STRUCTURE OF A SRC-HOMOLOGY 3 (SH3) DOMAIN Deposited 1993-05-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å R-free 0.277
1TUC ALPHA-SPECTRIN SRC HOMOLOGY 3 DOMAIN, CIRCULAR PERMUTANT, CUT AT S19-P20 Deposited 1996-02-29	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 983–1061（79 aa） Fragment：SRC HOMOLOGY 3 DOMAIN	Mutation：CIRCULAR PERMUTANT, CUT AT S19-P20, INS(MG-P20), INS(SG-T4)	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.02 Å R-free 0.290
1TUD ALPHA-SPECTRIN SRC HOMOLOGY 3 DOMAIN, CIRCULAR PERMUTANT, CUT AT N47-D48 Deposited 1996-02-29	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 952–1010（59 aa） Fragment：SRC HOMOLOGY 3 DOMAIN	Mutation：CIRCULAR PERMUTANT, CUT AT N47-D48, INS(M-D48), INS(SG-T4)	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.77 Å R-free 0.248
1U06 crystal structure of chicken alpha-spectrin SH3 domain Deposited 2004-07-13	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain	Not recorded	AZI AZIDE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；ammonium sulfate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.49 Å R-free 0.189
1U4Q Crystal Structure of Repeats 15, 16 and 17 of Chicken Brain Alpha Spectrin Deposited 2004-07-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1662–1982（321 aa） Fragment：repeats 15, 16, 17 (residues 1662 to 1982)	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；24% PEG 3.3K, 0.2M Lithium Sulfate, 2% MPD, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283, 287K	Resolution 2.50 Å R-free 0.313
1U4Q Crystal Structure of Repeats 15, 16 and 17 of Chicken Brain Alpha Spectrin Deposited 2004-07-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1662–1982（321 aa） Fragment：repeats 15, 16, 17 (residues 1662 to 1982)	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；283 K；24% PEG 3.3K, 0.2M Lithium Sulfate, 2% MPD, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283, 287K	Resolution 2.50 Å R-free 0.313
1U5P Crystal Structure of Repeats 15 and 16 of Chicken Brain Alpha Spectrin Deposited 2004-07-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1662–1876（215 aa） Fragment：repeats 15 and 16 (residues 1662 to 1876)	Not recorded	K POTASSIUM ION × 1 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；287 K；1M NaH2PO4, 1M K2HPO4, 0.2M ammonium acetate, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 287K	Resolution 2.00 Å R-free 0.225
1UUE a-SPECTRIN SH3 DOMAIN (V44T, D48G MUTANT) Deposited 2003-12-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 DOMAIN, RESIDUES 965-1025	Mutation：YES	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；pH 7.00	Resolution 2.60 Å R-free 0.266
2CDT alpha-SPECTRIN SH3 DOMAIN A56S MUTANT Deposited 2006-01-27	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3-DOMAIN, RESIDUES 969-1025	Mutation：YES	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；1.1M AMMONIUM SULPHATE, 90MM SODIUM CITRATE/CITRIC ACID, PH 6.0, 90 MM BIS-TRIS PROPANE, 0.9MM EDTA, 0.9MM DTT, 0.9MM SODIUM AZIDE	Resolution 2.54 Å R-free 0.288
2F2V alpha-spectrin SH3 domain A56G mutant Deposited 2005-11-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：Src-homology 3 domain, SH3 domain	Mutation：A56G	FMT FORMIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；288 K；2M Sodium Formiate, 0.1 M MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 288K	Resolution 1.85 Å R-free 0.223
2F2W alpha-spectrin SH3 domain R21A mutant Deposited 2005-11-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：Src-homology 3 domain	Mutation：R21A	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 3；298 K；Ammonium sulphate 2M, pH 3, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.70 Å R-free 0.246
2F2X alpha-spectrin SH3 domain R21G mutant Deposited 2005-11-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：Src-homology 3 domain	Mutation：R21G	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 3；298 K；Ammonium sulphate 2M, pH 3, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 1.60 Å R-free 0.235
2JM8 R21A Spc-SH3 free Deposited 2006-10-25	Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain, residues 965-1025	Mutation：R21A	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 3.5；300 K NMR sample composition 2 mM R21A Spc-SH3 free, 90 % H2O, 10 % D2O, 20 mM d5-glycine \| 90% H2O/10% D2O	Resolution not provided
2JM9 R21A Spc-SH3 bound Deposited 2006-10-25	Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain, residues 965-1025	Mutation：R21A	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 3.5；300 K NMR sample composition 2 mM R21A Spc-SH3 bound, 5.2 mM P41, 90 % H2O, 10 % D2O, 20 mM d5-glycine \| 90% H2O/10% D2O	Resolution not provided
2JMA R21A Spc-SH3:P41 complex Deposited 2006-10-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 965–1025（61 aa） Fragment：SH3 domain, residues 965-1025	Mutation：R21A	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 3.5；300 K NMR sample composition 2 mM R21A Spc-SH3, 5.2 mM P41, 90 % H2O, 10 % D2O, 20 mM d5-glycine \| 90% H2O/10% D2O	Resolution not provided
2JMC Chimer between Spc-SH3 and P41 Deposited 2006-11-02	Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 983–1025（43 aa） Chain A 967–980（14 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 3.5；303.15 K；Pressure 1 NMR sample composition 1 mM [U-98% 13C; U-98% 15N] SPCp41, 20 mM glycine, 90% H2O, 10% D2O \| 90% H2O/10% D2O NMR sample composition 1 mM [U-98% 15N] SPCp41, 20 mM glycine, 90% H2O, 10% D2O \| 90% H2O/10% D2O NMR sample composition 1 mM SPCp41, 20 mM glycine, 90% H2O, 10% D2O \| 90% H2O/10% D2O	Resolution not provided
2KR3 Solution structure of SHA-D Deposited 2009-12-03	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：alpha spectrin SH3 domain	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 3.5；298 K；Ionic strength (raw mmCIF value) 20；Pressure AMBIENT NMR sample composition 1.5mM [U-98% 13C; U-98% 15N] SHA-D; 20mM [U-99% 2H] sodium acetate; 0.03% sodium azide; 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2KXD The structure of SH3-F2 Deposited 2010-04-30	Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 984–1025（42 aa） Chain A 967–982（16 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 4；298 K；Ionic strength (raw mmCIF value) 20；Pressure AMBIENT NMR sample composition 1.5mM [U-98% 13C; U-98% 15N] SH3-F2-1, 20mM [U-99% 2H] sodium acetate-2, 0.03 % sodium azide-3, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2LJ3 PFBD: High-throughput Strategy of Backbone fold Determination for small well-folded proteins in less than a day Deposited 2011-09-04	Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 Domain (UNP RESIDUES 965-1025)	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.5；298 K；Ionic strength (raw mmCIF value) 50；Pressure ambient NMR sample composition 1.00 mM [U-99% 13C; U-99% 15N] sodium phosphate-1, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2NUZ crystal structure of alpha spectrin SH3 domain measured at room temperature Deposited 2006-11-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；200mM ammonium sulfate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.85 Å R-free 0.184
2OAW Structure of SHH variant of "Bergerac" chimera of spectrin SH3 Deposited 2006-12-18	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 969–1025（57 aa） Fragment：SH3 DOMAIN	Not recorded	CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；7,5% Na malonate, 20mM AcNa, 100 mM glycine, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.264
2OAW Structure of SHH variant of "Bergerac" chimera of spectrin SH3 Deposited 2006-12-18	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 969–1025（57 aa） Fragment：SH3 DOMAIN	Not recorded	CL CHLORIDE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；7,5% Na malonate, 20mM AcNa, 100 mM glycine, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.264
2OAW Structure of SHH variant of "Bergerac" chimera of spectrin SH3 Deposited 2006-12-18	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 969–1025（57 aa） Fragment：SH3 DOMAIN	Not recorded	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；7,5% Na malonate, 20mM AcNa, 100 mM glycine, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.264
2OAW Structure of SHH variant of "Bergerac" chimera of spectrin SH3 Deposited 2006-12-18	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 969–1025（57 aa） Fragment：SH3 DOMAIN	Not recorded	CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；7,5% Na malonate, 20mM AcNa, 100 mM glycine, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.264
2OAW Structure of SHH variant of "Bergerac" chimera of spectrin SH3 Deposited 2006-12-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 969–1025（57 aa） Fragment：SH3 DOMAIN Chain B 969–1025（57 aa） Fragment：SH3 DOMAIN Chain C 969–1025（57 aa） Fragment：SH3 DOMAIN Chain D 969–1025（57 aa） Fragment：SH3 DOMAIN	Not recorded	CL CHLORIDE ION × 9	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；295 K；7,5% Na malonate, 20mM AcNa, 100 mM glycine, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.90 Å R-free 0.264
2RMO Solution structure of alpha-spectrin_SH3-bergerac from Chicken Deposited 2007-11-07	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：Alpha-Spectrin Sh3 Domain	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 4；298 K；Ionic strength (raw mmCIF value) 25；Pressure 74 NMR sample composition 2.5mM [U-98% 13C; U-98% 15N] alpha-spectrin SH3-bergerac; 90% H2O, 10% [U-99% 2H] D2O; 25mM [U-99% 2H] sodium acetate; 0.03% sodium azide; 90% H2O, 10% D2O \| 90% H2O/10% D2O	Resolution not provided
2ROT Structure of chimeric variant of SH3 domain- SHH Deposited 2008-04-10	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：ALPHA-SPECTRIN SH3 Domain	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 3.5；299 K；Ionic strength (raw mmCIF value) 20；Pressure 74 NMR sample composition 2.5mM [U-98% 13C; U-98% 15N] alpha-spectrin SHH, 90% H2O, 10% [U-99% 2H] D2O, 25mM [U-99% 2H] sodium acetate, 0.03% sodium azide, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
3I9Q Crystal Structure of the triple mutant S19G-P20D-R21S of alpha spectrin SH3 domain Deposited 2009-07-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 969–1025（57 aa） Fragment：SH3 domain (UNP residues 969 to 1025)	Mutation：S19G, P20D, R21S	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；2 M ammonium sulphate, 0.1 M MES pH 6.5, vapor diffusion, hanging drop, temperature 298K	Resolution 1.45 Å R-free 0.243
3M0P Crystal Structure of the R21D mutant of alpha-spectrin SH3 domain. Crystal obtained in ammonium sulphate at pH 4. Deposited 2010-03-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：UNP residues 965 to 1025	Mutation：R21D	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4；298 K；0.8 M ammonium sulphate, 0.1 M sodium acetate pH 4, vapor diffusion, hanging drop, temperature 298K	Resolution 2.60 Å R-free 0.281
3M0Q Crystal Structure of the R21D mutant of alpha-spectrin SH3 domain. Crystal obtained in ammonium sulphate at pH 5. Deposited 2010-03-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：UNP residues 965 to 1025	Mutation：R21D	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 5；298 K；0.8 M ammonium sulphate, 0.1 M sodium acetate pH 5, counter diffusion, temperature 298K	Resolution 1.75 Å R-free 0.228
3M0R Crystal Structure of the R21D mutant of alpha-spectrin SH3 domain. Crystal obtained in ammonium sulphate at pH 6. Deposited 2010-03-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain (UNP residues 965 to 1025)	Mutation：R21D	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；0.8 M ammonium sulphate, 0.1 M Bis-Tris pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.10 Å R-free 0.192
3M0S Crystal Structure of the R21D mutant of alpha-spectrin SH3 domain. Crystal obtained in ammonium sulphate at pH 7 Deposited 2010-03-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 969–1025（57 aa） Fragment：UNP residues 965 to 1025	Mutation：R21D	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 7；298 K；0.8 M ammonium sulphate, 0.1 M HEPES pH 7, counter diffusion, temperature 298K	Resolution 1.60 Å R-free 0.209
3M0T Crystal Structure of the R21D mutant of alpha-spectrin SH3 domain. Crystal obtained in ammonium sulphate at pH 9. Deposited 2010-03-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：UNP residues 965 to 1025	Mutation：R21D	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions COUNTER-DIFFUSION；pH 9；298 K；0.8 M ammonium sulphate, 0.1 M Bicine pH 9, counter diffusion, temperature 298K	Resolution 1.70 Å R-free 0.215
3M0U Crystal Structure of the R21D mutant of alpha-spectrin SH3 domain. Hexagonal crystal obtained in sodium formate at pH 6.5. Deposited 2010-03-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：UNP residues 965 to 1025	Mutation：R21D	FMT FORMIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions batch, under oil；pH 6.5；298 K；2 M sodium formate, 0.1 M MES pH 6.5, batch, under oil, temperature 298K	Resolution 1.10 Å R-free 0.168
3NGP High resolution structure of alpha-spectrin SH3 domain mutant with a redesigned core Deposited 2010-06-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain (UNP residues 965 to 1025)	Mutation：A11V, V23L, M25V, V44I,V58L,D48G	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；2M ammonium sulphate, 0.1 M MES , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.08 Å R-free 0.185
4F16 Crystal Structure of the alpha spectrin SH3 domain at pH 5 Deposited 2012-05-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain, UNP residues 965-1025	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 5；298 K；0.1M Sodium Acetate, 30% PEG 8000, pH 5, capillary counterdiffusion, temperature 298K	Resolution 1.93 Å R-free 0.254
4F17 Crystal Structure of the alpha spectrin SH3 domain at pH 9 Deposited 2012-05-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain, UNP residues 965-1025	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions capillary counterdiffusion；pH 9；298 K；0.1M Tris-HCl, 20% PEG 400, 15% PEG 4000, 10% PEG 8000, pH 9, capillary counterdiffusion, temperature 298K	Resolution 1.55 Å R-free 0.217
5IHI Crystal Structure of the alpha spectrin SH3 domain double mutant V46G-D48G Deposited 2016-02-29	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain	Not recorded	SO4 SULFATE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M Sodium Acetate, 1 M Ammonium sulphate	Resolution 1.45 Å R-free 0.193
5IHK Crystal Structure of the alpha spectrin SH3 domain mutant N47A Deposited 2016-02-29	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain	Not recorded	SO4 SULFATE ION × 1 PRO PROLINE × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；298 K；0.1M Sodium Acetate, 1 M Ammonium sulphate, 1 M Proline	Resolution 1.35 Å R-free 0.192
5IHN Crystal Structure of the alpha spectrin SH3 domain mutant N47G Deposited 2016-02-29	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa） Fragment：SH3 domain	Mutation：N47G	FMT FORMIC ACID × 1 NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；298 K；2M Sodium Formate, 0.1 M MES	Resolution 1.50 Å R-free 0.178
7S4R Serial Macromolecular Crystallography at ALBA Synchrotron Light Source - alpha Spectrin-SH3 domain Deposited 2021-09-09	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 970–1025（56 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；277 K；Crystals were obtained by applying several concentration/dilution steps with milli-Q water inside standard Amicon Ultra 0.5 ml centrifugal filter (3 kDa cutoff). A crystalline slurry appeared when most citric acid buffer was removed	Resolution 2.10 Å R-free 0.240
8CF4 SH3 domain solved by the exact solid-state method from the Bruker Dynamics Center using the combined correction method with PDB 2NUZ Deposited 2023-02-02	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa）	Not recorded	No recorded non-water small molecule	SOLID-STATE NMR NMR measurement conditions pH 7；298 K；Ionic strength (raw mmCIF value) 0；Pressure 1 NMR sample composition 1 na [U-100% 13C; U-100% 15N] SH3 of chicken alpha-spectrin, 100% H2O \| 100% H2O	Resolution not provided
8CHG SH3 domain solved by the exact solid-state method from the Bruker Dynamics Center using the correction for dipolar truncation with PDB 2NUZ Deposited 2023-02-08	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa）	Not recorded	No recorded non-water small molecule	SOLID-STATE NMR NMR measurement conditions pH 7；298 K；Ionic strength (raw mmCIF value) 0；Pressure 1 NMR sample composition 1 na [U-100% 13C; U-100% 15N] SH3 of chicken alpha-spectrin, 100% H2O \| 100% H2O	Resolution not provided
8CHH SH3 domain solved by the exact solid-state method from the Bruker Dynamics Center using the correction method for spin-diffusion with PDB 2NUZ as reference Deposited 2023-02-08	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa）	Not recorded	No recorded non-water small molecule	SOLID-STATE NMR NMR measurement conditions pH 7；298 K；Ionic strength (raw mmCIF value) 0；Pressure 1 NMR sample composition 1 na [U-100% 13C; U-100% 15N] SH3 of chicken alpha-spectrin, 100% H2O \| 100% H2O	Resolution not provided
9EYB A-SPECTRIN SH3 DOMAIN V9L, A11V, V23L, M25C, V46W, V53L and V58L MUTANT Deposited 2024-04-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 965–1025（61 aa）	Mutation：V9L, A11V, V23L, M25C, V46W, V53L, V58L	GOL GLYCEROL × 1 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.8M Ammonium Sulfate and 0.1M HEPES pH: 7.0	Resolution 1.34 Å R-free 0.175
9EYC A-SPECTRIN SH3 DOMAIN V9L, A11V, V23L, M25C, V46W, V53L and V58L MUTANT Deposited 2024-04-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa）	Mutation：V9L, A11V, V23L, M25V, V46W, V53L, V58L	GOL GLYCEROL × 1 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.8M Ammonium Sulfate, 0.05 NaI and 0.1M TRIS pH: 6.5	Resolution 1.06 Å R-free 0.216
9EYE A-SPECTRIN SH3 DOMAIN V9L, A11V, L31V, V44I, V53I MUTANT Deposited 2024-04-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 965–1025（61 aa）	Mutation：V9L, A11V, L31V, V44I, V53I	GOL GLYCEROL × 1 PO4 PHOSPHATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；2.0M Ammonium Sulfate and 0.1M TRIS pH: 6.5	Resolution 1.13 Å R-free 0.169
9EYF A-SPECTRIN SH3 DOMAIN V9L, A11V, V23L, M25L, V46Y, V53I MUTANT Deposited 2024-04-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa）	Mutation：V9L, A11V, V23L, M25L, V46Y, V53I	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；293 K；2.2M Ammonium Sulfate and 0.1M TRIS pH: 6.7	Resolution 1.34 Å R-free 0.252
9IH6 A-SPECTRIN SH3 DOMAIN V9Y, A11V, V23L, M25V, V53L, V58L MUTANT Deposited 2025-02-20	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 965–1025（61 aa）	Mutation：V9Y, A11V, V23L, M25V, V53L, V58L	GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；2M Ammonium Sulfate, 1M Na/K Tartrate and 0.1M Sodium Citrate	Resolution 1.31 Å R-free 0.225
9IH7 A-SPECTRIN SH3 DOMAIN V9L, A11V, V23I, M25V, V46F, V53L, V58L MUTANT Deposited 2025-02-20	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 967–1025（59 aa）	Mutation：V9L, A11V, V23I, M25V, V46F, V53L, V58L	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；2M Ammonium Sulfate and 0.1M Bis-Tris	Resolution 1.12 Å R-free 0.219
9IHA A-SPECTRIN SH3 DOMAIN V9L, A11V, M25V, V46F, V58L MUTANT Deposited 2025-02-20	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 965–1025（61 aa）	Mutation：V9L, A11V, M25V, V46F, V58L	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；2M Ammonium Sulfate and 0.1M Bis-Tris	Resolution 1.01 Å R-free 0.174

60 other PDB entries and 65 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	SPTA2_CHICK
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 13–72； UniProt 965–1024

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1neg
Deposition date deposition_date	2002-12-11
Structure title title	Crystal Structure Analysis of N-and C-terminal labeled SH3-domain of alpha-Chicken Spectrin
Keywords keywords	SH3-domain fold, five antiparallel beta sheets, STRUCTURAL PROTEIN; STRUCTURAL PROTEIN
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	12.89 Å
Radius of gyration Rg (electron density) rg_electron	11.49 Å
Forward intensity I(0) i0	1240290.00
Molecular weight molecular_weight	7594.0 kDa
Excluded volume excluded_volume	9631 Å³
Envelope volume envelope_volume	10908 Å³
Hydration-shell volume shell_volume	8414 Å³
Envelope diameter envelope_diameter	41.5 Å
Shell Rg shell_rg	16.72 Å
Envelope Rg envelope_rg	11.93 Å
Shape Rg shape_rg	11.49 Å
Total Rg total_rg	12.95 Å
Total atoms total_atoms	538
Residues n_residues	65
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	43.2 Å
Rg (real space) rg_real	12.84 Å
Rg uncertainty (real space) rg_real_error	0.26 Å
I(0) (real space) i0_real	1.2400e+06
I(0) uncertainty (real space) i0_real_error	1.2900e+04
Rg (reciprocal space) rg_reciprocal	12.84 Å
I(0) (reciprocal space) i0_reciprocal	1240000.0000
Solution quality estimate total_estimate	0.8724
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	15.9 Å
Skewness Skewness skewness	0.239
Kurtosis Kurtosis kurtosis	-0.204
Angular range angular_range	— – 0.5000 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	285600.0000
Real-space data points n_real_points	80
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.785; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.982

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	Spectrin alpha chain, brain
Molecular weight formula_weight	9643.9 kDa
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	595

MRGSHHHHHHGSDETGKELVLALYDYQEKSPREVTMKKGDILTLLNSTNKDWWKVEVNDRQGFVPAAYVKKLAAAWSHPQFEK

来源 Source

来源生物 organism	Gallus gallus
通用名 common_name	chicken
NCBI Class编号 ncbi_taxonomy_id	9031
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	AZIDE ION
Molecular weight formula_weight	42.0 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	46

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7. Fold Classification (SCOP + CATH) 3 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d1nega1
Class class	b — All beta proteins
Fold Fold fold	b.34 — SH3-like barrel
Superfamily Superfamily superfamily	b.34.2 — SH3-domain
Family Family family	b.34.2.1 — SH3-domain

Domain ID domain_id	d1nega2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

CATH v4.4 (1 domains)

Domain ID domain_id	1negA00
Class class	2 — Mainly Beta
Architecture architecture	30 — Roll
Topology topology	30 — SH3 type barrels.
Homologous superfamily homologous superfamily	40 — SH3 Domains

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8. Citations (1)

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Unit-cell length a length_a	41.865 Å
Unit-cell length b length_b	41.865 Å
Unit-cell length c length_c	92.865 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	P 43 21 2
Space-group number int_tables_number	96
Crystal system crystal_system	—

Resolution resolution	2.300 Å
Low-resolution limit resolution_low	31.090 Å
R factor r_factor	0.2000
R_work r_work	0.2000
R_free r_free	0.2490

fit	/app/data/saxs_computation/ne/1neg/1neg.fit
pddf	/app/data/pr_computation/ne/1neg/1neg.pr.out
profile	/app/data/saxs_computation/ne/1neg/1neg.dat