3OXO
Succinyl-CoA:3-ketoacid CoA transferase from pig heart covalently bound to CoA
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 294 | 20% PEG3350, 100 mM TrisHCl, potassium citrate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.22 | 44.66 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 69.121 | α = 89.6 |
b = 107.133 | β = 80.21 |
c = 134.565 | γ = 75.13 |
Symmetry | |
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Space Group | P 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 | 200 | CCD | ADSC QUANTUM 315 | Crystal type Si(111), Mirrors M1: plane parabola Pt and Rh-coated Invar steel M2: torroid (2:1 demagnification) Pt and Rh-coated Si | 2007-11-30 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | ALS BEAMLINE 8.3.1 | 1.11588 | ALS | 8.3.1 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge 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 | 2.3 | 21.2 | 91.4 | 0.086 | 5.9 | 1.9 | 149078 | 149078 | 39 |
Highest Resolution Shell | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Merge I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | |||||||||||
2.3 | 2.42 | 82.5 | 0.237 | 2.3 | 1.8 | 19645 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Starting model | Resolution (High) | Resolution (Low) | Number Reflections (All) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (All) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | ||||
X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | THROUGHOUT | pdb entry 2NRB | 2.3 | 21.2 | 149072 | 149072 | 7517 | 91.44 | 0.24665 | 0.24665 | 0.24523 | 0.27339 | RANDOM | 33.249 |
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] | |
-2.1 | -1.27 | 1.12 | 5.73 | 1.39 | -3.38 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 38.784 |
r_dihedral_angle_4_deg | 12.12 |
r_dihedral_angle_3_deg | 11.886 |
r_dihedral_angle_1_deg | 5.407 |
r_scangle_it | 4.88 |
r_scbond_it | 3.11 |
r_mcangle_it | 1.983 |
r_mcbond_it | 1.15 |
r_angle_refined_deg | 0.933 |
r_angle_other_deg | 0.759 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 28269 |
Nucleic Acid Atoms | |
Solvent Atoms | 440 |
Heterogen Atoms | 195 |
Software
Software | |
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Software Name | Purpose |
ADSC | data collection |
AMoRE | phasing |
REFMAC | refinement |
MOSFLM | data reduction |
SCALA | data scaling |