2OAR
Mechanosensitive Channel of Large Conductance (MscL)
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | 3.7 | PROTEIN CONCENTRATION 15-20 MG/ML AND 0.05% DODECYLMALTOSIDE.PROTEIN WAS MIXED IN A RATIO OF 4:3 OR 3:2 WITH THE RESERVOIR SOLUTION CONTAINING 100-120 mM AMMONIUM SULFUATE, 23-27% TRIETHYLENE GLYCOL, 100 mM GLYCINE, WITH 1-3 mM GD(CL)3 OR SM(CL)3 AND D2O AS THE SOLVENT. 1 mM (NA3)AU(S2O3)2 WAS SOAKED INTO THE CRYSTAL, pH 3.7, VAPOR DIFFUSION, SITTING DROP |
Crystal Properties | |
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Matthews coefficient | Solvent content |
5.9 | 78.97 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 212.308 | α = 90 |
b = 212.308 | β = 90 |
c = 97.68 | γ = 90 |
Symmetry | |
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Space Group | I 41 |
Diffraction
Diffraction Experiment | ||||||||||||||
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ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
1 | 1 | x-ray | 100 | IMAGE PLATE | MARRESEARCH | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | SSRL BEAMLINE BL9-1 | SSRL | BL9-1 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Sym I (Observed) | Net I Over Average Sigma (I) | Redundancy | Number Reflections (All) | Number Reflections (Observed) | Observed Criterion Sigma (F) | Observed Criterion Sigma (I) | B (Isotropic) From Wilson Plot | ||||||||
1 | 3.5 | 20 | 0.103 | 12.6 | 2.7 | 25597 |
Highest Resolution Shell | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R-Sym I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | |||||||||||
1 | 3.5 | 3.6 | 50.4 | 0.458 | 1 | 1.3 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Resolution (High) | Resolution (Low) | Cut-off Sigma (F) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (Observed) | R-Work | R-Free | Mean Isotropic B | ||||||||
X-RAY DIFFRACTION | MIR | 3.5 | 20 | 1 | 25558 | 1234 | 93.2 | 0.319 | 0.319 | 0.338 | 135.31 |
Temperature Factor Modeling | ||||||
---|---|---|---|---|---|---|
Anisotropic B[1][1] | Anisotropic B[1][2] | Anisotropic B[1][3] | Anisotropic B[2][2] | Anisotropic B[2][3] | Anisotropic B[3][3] | |
21.25 | 21.25 | -42.5 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
c_mcangle_it | 4.656 |
c_scangle_it | 4.371 |
c_mcbond_it | 2.529 |
c_scbond_it | 2.423 |
c_angle_deg | 1.91 |
c_bond_d | 0.012 |
c_bond_d_na | |
c_bond_d_prot | |
c_angle_d | |
c_angle_d_na |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 4755 |
Nucleic Acid Atoms | |
Solvent Atoms | |
Heterogen Atoms | 3 |
Software
Software | |
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Software Name | Purpose |
CNS | refinement |
PDB_EXTRACT | data extraction |
DENZO | data reduction |
SCALEPACK | data scaling |