4YZR
Bacillus subtilis 168 Bacillaene Polyketide Synthase (PKS) Cytochrome P450 PksS
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291.15 | Morpheus TM screen Condition B1: 0.09 M Halogen, 0.1 M Imidazole, MES pH 6.5, 30% P550MME-P20K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.69 | 54.14 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 48.81 | α = 90 |
b = 66.69 | β = 107.68 |
c = 74.54 | 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 | PIXEL | PSI PILATUS 6M | 2013-03-17 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | DIAMOND BEAMLINE I04 | 0.9795 | Diamond | I04 |
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 | 1.35 | 46.65 | 99.9 | 0.088 | 10.3 | 5.7 | 98866 |
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 | 3A50 | 1.35 | 46.5 | 93691 | 4920 | 99.85 | 0.18395 | 0.18253 | 0.21087 | RANDOM | 19.476 |
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] | |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 30.19 |
r_dihedral_angle_4_deg | 15.67 |
r_dihedral_angle_3_deg | 12.221 |
r_long_range_B_refined | 6.313 |
r_long_range_B_other | 6.238 |
r_dihedral_angle_1_deg | 5.502 |
r_scangle_other | 5.189 |
r_scbond_other | 3.608 |
r_scbond_it | 3.606 |
r_mcangle_it | 2.806 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 3142 |
Nucleic Acid Atoms | |
Solvent Atoms | 308 |
Heterogen Atoms | 43 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
Coot | model building |
SCALA | data scaling |
PHASER | phasing |
iMOSFLM | data reduction |