3OIB
Crystal structure of a putative ACYL-COA Dehydrogenase from mycobacterium smegmatis, Iodide soak
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 290 | MD PACT SCEEN H10: 20MM NA/K PHOSPHATE, 100M BISTRISPROPANE pH 8.5, 20% PEG 3350, MYSMA.00247.B.A1 PW28486 AT 27MG/ML, SOAKED IN 50MM NA/K PHOSPHATE PH 7.0, 25% PEG 3350, 15% ETHYLENE GLYCOL, 500MM NAI, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.34 | 47.5 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 161.59 | α = 90 |
b = 64.49 | β = 111.99 |
c = 83.6 | 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 | 100 | CCD | RIGAKU SATURN 944+ | 2009-06-22 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | ROTATING ANODE | RIGAKU FR-E+ SUPERBRIGHT | 1.5418 |
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 | 2.1 | 50 | 98.9 | 0.045 | 31.92 | 7.1 | 46886 | 46378 | -3 | 21.79 |
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 | 2.1 | 2.15 | 94 | 0.11 | 14.6 | 5.8 | 3278 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Resolution (High) | Resolution (Low) | Number Reflections (All) | 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 | SAD | THROUGHOUT | 2.1 | 40.12 | 46886 | 46345 | 2352 | 99 | 0.155 | 0.152 | 0.2 | RANDOM | 12.88 |
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] | |
-0.68 | 0.01 | 0.61 | 0.08 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 34.334 |
r_dihedral_angle_4_deg | 19.087 |
r_dihedral_angle_3_deg | 12.01 |
r_dihedral_angle_1_deg | 5.319 |
r_scangle_it | 3.26 |
r_scbond_it | 2.016 |
r_angle_refined_deg | 1.451 |
r_mcangle_it | 1.251 |
r_angle_other_deg | 0.988 |
r_mcbond_it | 0.706 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 5687 |
Nucleic Acid Atoms | |
Solvent Atoms | 665 |
Heterogen Atoms | 146 |
Software
Software | |
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Software Name | Purpose |
StructureStudio | data collection |
PHASER | phasing |
REFMAC | refinement |
XDS | data reduction |
XSCALE | data scaling |