1QNU
Shiga-Like Toxin I B Subunit Complexed with the Bridged-Starfish Inhibitor
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | COMPLEX PREPARED BY ADDING 15 MICROLITRES OF BRIDGE-STARFIS (0.35MM) SLOWLY TO 15 MICROLITRES OF SLT-I B-SUBUNIT (10 MG WHILE AGITATING. HANGING DROPS WERE PREPARED BY MIXING THI SOLUTION WITH AN EQUAL VOLUME OF RESERVOIR SOLUTION (28% SA NH4SO4, 2% 2-METHYL-2,4-PENTANEDIOL, 0.1M NACL, 0.1 M HEPES, pH 7.00 |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.39 | 49 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 104.47 | α = 90 |
b = 71.61 | β = 109.02 |
c = 56.36 | γ = 90 |
Symmetry | |
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Space Group | C 1 2 1 |
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 | 287 | IMAGE PLATE | MARRESEARCH | YALE MIRRORS | 1999-02-15 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | ROTATING ANODE | RIGAKU/MSC RU- |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge I (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 | 2.23 | 50 | 99 | 0.148 | 0.148 | 3.4 | 5.3 | 19159 | 12.8 |
Highest Resolution Shell | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Merge I (Observed) | R-Sym I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | ||||||||||
1 | 2.23 | 2.35 | 96.2 | 0.291 | 0.291 | 2.1 | 3.7 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Starting model | Resolution (High) | Resolution (Low) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | ||||||
X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | THROUGHOUT | 1BOS | 2.23 | 50 | 19150 | 1064 | 99.2 | 0.171 | 0.171 | 0.184 | SHELLS | 26.3 |
Temperature Factor Modeling | ||||||
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Anisotropic B[1][1] | Anisotropic B[1][2] | Anisotropic B[1][3] | Anisotropic B[2][2] | Anisotropic B[2][3] | Anisotropic B[3][3] | |
1.2 | 2.85 | 5 | -6.19 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
c_dihedral_angle_d | 25 |
c_scangle_it | 3.18 |
c_scbond_it | 2.05 |
c_mcangle_it | 1.66 |
c_angle_deg | 1.3 |
c_mcbond_it | 1.08 |
c_improper_angle_d | 0.7 |
c_bond_d | 0.009 |
c_bond_d_na | |
c_bond_d_prot |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 2700 |
Nucleic Acid Atoms | |
Solvent Atoms | 80 |
Heterogen Atoms | 240 |
Software
Software | |
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Software Name | Purpose |
CNS | refinement |
MOSFLM | data reduction |
SCALA | data scaling |
CNS | phasing |