+
Open data
-
Basic information
Entry | Database: PDB / ID: 3al1 | |||||||||
---|---|---|---|---|---|---|---|---|---|---|
Title | DESIGNED PEPTIDE ALPHA-1, RACEMIC P1BAR FORM | |||||||||
![]() | PROTEIN (D, L-ALPHA-1) | |||||||||
![]() | STRUCTURAL PROTEIN / HELICAL BILAYER / BIOMATERIAL / CENTRIC / RACEMIC | |||||||||
Function / homology | ETHANOLAMINE![]() | |||||||||
Method | ![]() ![]() | |||||||||
![]() | Patterson, W.R. / Anderson, D.H. / Degrado, W.F. / Cascio, D. / Eisenberg, D. | |||||||||
![]() | ![]() Title: Centrosymmetric bilayers in the 0.75 A resolution structure of a designed alpha-helical peptide, D,L-Alpha-1. Authors: Patterson, W.R. / Anderson, D.H. / DeGrado, W.F. / Cascio, D. / Eisenberg, D. #1: ![]() Title: Packed Protein Bilayers in the 0.90A Resolution Structure of a Designed Alpha Helical Bundle Authors: Prive, G.G. / Anderson, D.H. / Wesson, L. / Cascio, D. / Eisenberg, D. #2: ![]() Title: Crystal Structure of Alpha-1: Implications for Protein Design Authors: Hill, C.P. / Anderson, D.H. / Wesson, L. / Degrado, W.F. / Eisenberg, D. #3: ![]() Title: The Design, Synthesis, and Crystallization of an Alpha-Helical Peptide Authors: Eisenberg, D. / Wilcox, W. / Eshita, S.M. / Pryciak, P.M. / Ho, S.P. | |||||||||
History |
|
-
Structure visualization
Structure viewer | Molecule: ![]() ![]() |
---|
-
Downloads & links
-
Download
PDBx/mmCIF format | ![]() | 36.4 KB | Display | ![]() |
---|---|---|---|---|
PDB format | ![]() | 27.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
---|
-Related structure data
Similar structure data |
---|
-
Links
-
Assembly
Deposited unit | ![]()
| ||||||||
---|---|---|---|---|---|---|---|---|---|
1 |
| ||||||||
Unit cell |
|
-
Components
#1: Protein/peptide | Mass: 1441.775 Da / Num. of mol.: 2 / Source method: obtained synthetically Details: PEPTIDE WAS SYNTHESIZED VIA SOLID PHASE SYNTHESIS AND DESIGNED TO BE AN AMPHIPHILIC HELIX #2: Chemical | ChemComp-MPD / ( | #3: Chemical | #4: Water | ChemComp-HOH / | |
---|
-Experimental details
-Experiment
Experiment | Method: ![]() |
---|
-
Sample preparation
Crystal | Density Matthews: 1.61 Å3/Da / Density % sol: 14.8 % Description: THERE IS NO REDUNDANCY IN THE DATA SET BEYOND 1.28A RESOLUTION; RSYM CAN BE EVALUATED ONLY FOR 18-1.28A. DATA REDUNDANCY IN 18-1.28A SHELL IS 2.51 | ||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Crystal grow | Method: vapor diffusion, hanging drop / pH: 8 Details: EQUAL VOLUMES OF 10 MG/ML D-ALPHA-1 AND 10 MG/ML L-ALPHA-1 WERE MIXED IMMEDIATELY BEFORE CRYSTALLIZATION. THE RESERVOIR SOLUTION CONTAINED 90-93% 2-METHYL-2,4-PENTANEDIOL, 0.075 M ...Details: EQUAL VOLUMES OF 10 MG/ML D-ALPHA-1 AND 10 MG/ML L-ALPHA-1 WERE MIXED IMMEDIATELY BEFORE CRYSTALLIZATION. THE RESERVOIR SOLUTION CONTAINED 90-93% 2-METHYL-2,4-PENTANEDIOL, 0.075 M ETHANOLAMINE HCL PH 9.75, 0.05 M TRIETHANOLAMINE HCL PH 8. THE HANGING DROP CONTAINED EQUAL VOLUMES OF RESERVOIR AND 10 MG/ML D,L MIX ALPHA-1. THE ACIDIC PEPTIDE PARTWAY TITRATES THE BASIC BUFFERS TO REACH THE UNKNOWN RESULTANT PH., vapor diffusion - hanging drop PH range: 8-9.75 | ||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: vapor diffusion, hanging drop / pH: 8 | ||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
|
-Data collection
Diffraction | Mean temperature: 115 K |
---|---|
Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Jun 1, 1996 |
Radiation | Monochromator: SI / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9 Å / Relative weight: 1 |
Reflection | Resolution: 0.75→18 Å / Num. obs: 33573 / % possible obs: 71.5 % / Observed criterion σ(I): 1 / Redundancy: 1.4 % / Rsym value: 10 / Net I/σ(I): 10.6 |
Reflection shell | Resolution: 0.75→0.78 Å / Redundancy: 1 % / Mean I/σ(I) obs: 2 / % possible all: 24.9 |
Reflection | *PLUS Rmerge(I) obs: 0.1 |
Reflection shell | *PLUS % possible obs: 24.9 % / Num. unique obs: 1172 |
-
Processing
Software |
| |||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method to determine structure: DIRECT METHODS / Resolution: 0.75→18 Å / Num. parameters: 2939 / Num. restraintsaints: 4291 / Cross valid method: FREE R / σ(F): 0 StereochEM target val spec case: GLU 108 CONFORMATION C CARBOXYLATE HAS A STIFF PLANARITY RESTRAINT. ETHANOLAMINE AND MPD RESTRAINTS WERE DERIVED BY ANALOGY TO OTHER SIMILAR GROUPS. Stereochemistry target values: ENGH AND HUBER Details: STRUCTURE WAS REDETERMINED WITH SHAKE AND BAKE BECAUSE THE REFINEMENT WAS STUCK AT R ABOUT 21%. THE SNB RESULT CONFIRMED THE SHELXS STRUCTURE. SAME TEST SET WAS USED FOR SHELXL-93 AND -97. ...Details: STRUCTURE WAS REDETERMINED WITH SHAKE AND BAKE BECAUSE THE REFINEMENT WAS STUCK AT R ABOUT 21%. THE SNB RESULT CONFIRMED THE SHELXS STRUCTURE. SAME TEST SET WAS USED FOR SHELXL-93 AND -97. SAME RESTRAINTS WERE CARRIED ALONG INTO SHELXL-97; THERE WAS NO DFIX/DANG DISTINCTION. INTRODUCTION OF ANISOTROPIC REFINEMENT REDUCED FREE R (NO CUTOFF) BY ONLY 1%. IN THIS REFINEMENT, THE ALTERNATE CONFORMATIONS EVENTUALLY REDUCED FREE R FROM 22.6 - 14.5%
| |||||||||||||||||||||||||||||||||
Solvent computation | Solvent model: MOEWS & KRETSINGER, J.MOL.BIOL.91(1973)201-2 | |||||||||||||||||||||||||||||||||
Refine analyze | Num. disordered residues: 11 / Occupancy sum hydrogen: 250.04 / Occupancy sum non hydrogen: 237.88 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 0.75→18 Å
| |||||||||||||||||||||||||||||||||
Refine LS restraints |
| |||||||||||||||||||||||||||||||||
Software | *PLUS Name: SHELXL-97 / Classification: refinement | |||||||||||||||||||||||||||||||||
Refinement | *PLUS σ(F): 0 / % reflection Rfree: 10 % / Rfactor obs: 0.13 / Rfactor Rwork: 0.13 | |||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | |||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS |