3H0P
2.0 Angstrom Crystal Structure of an Acyl Carrier Protein S-malonyltransferase from Salmonella typhimurium.
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | Protein Solution: 0.3M NaCl, 10mM HEPES (pH 7.5); Screen Solution: 1M Lithium Sulphate, 0.1M Bis-Tris-Propane HCl (pH 7.0), VAPOR DIFFUSION, HANGING DROP, temperature 295K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.49 | 50.7 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 46.589 | α = 90 |
b = 92.169 | β = 92.84 |
c = 77.075 | γ = 90 |
Symmetry | |
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Space Group | P 1 21 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 | 100 | CCD | MARMOSAIC 300 mm CCD | mirrors | 2009-03-21 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | APS BEAMLINE 21-ID-D | 0.98011 | APS | 21-ID-D |
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 | 30 | 95.5 | 0.096 | 16.6 | 5.3 | 41818 | 41818 | -3 | 20 |
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) | |||||||||||
1 | 2 | 2.03 | 97.8 | 0.482 | 3.7 | 5.2 | 2146 |
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 2G2Y | 2 | 29.54 | 39714 | 39714 | 2079 | 95.1 | 0.19246 | 0.19246 | 0.18975 | 0.2434 | RANDOM | 12.37 |
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] | |
0.89 | 0.58 | -0.75 | -0.08 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 33.865 |
r_dihedral_angle_4_deg | 9.818 |
r_dihedral_angle_3_deg | 9.767 |
r_scangle_it | 4.751 |
r_scbond_it | 3.076 |
r_dihedral_angle_1_deg | 2.704 |
r_mcangle_it | 1.705 |
r_angle_refined_deg | 1.26 |
r_mcbond_it | 1.046 |
r_angle_other_deg | 0.83 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 4540 |
Nucleic Acid Atoms | |
Solvent Atoms | 443 |
Heterogen Atoms | 15 |
Software
Software | |
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Software Name | Purpose |
Blu-Ice | data collection |
MrBUMP | phasing |
REFMAC | refinement |
HKL-2000 | data reduction |
HKL-2000 | data scaling |