5MVV
Crystal structure of Plasmodium falciparum actin I- gelsolin segment 1 -CdATP complex
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 293.15 | 14 or 15% PEG3350, 0.2M potassium thiocyanate, 0.1M bis-tris pH 5.9. Drops were streak-seeded from crystals with calcium. |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.42 | 49.17 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 110.42 | α = 90 |
b = 68.92 | β = 90 |
c = 71.55 | γ = 90 |
Symmetry | |
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Space Group | P 21 21 2 |
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 | 80 | PIXEL | DECTRIS PILATUS 6M-F | 2015-06-19 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | PETRA III, DESY BEAMLINE P11 | 0.9806 | PETRA III, DESY | P11 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (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 | 1.4 | 45 | 100 | 33.81 | 12.6 | 72676 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | 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 | SAD | THROUGHOUT | 1.4 | 71.55 | 105710 | 2177 | 99.95 | 0.12948 | 0.12869 | 0.15853 | RANDOM | 18.695 |
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] | |
-0.39 | 0.36 | 0.03 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 34.858 |
r_sphericity_free | 30.749 |
r_dihedral_angle_4_deg | 14.943 |
r_sphericity_bonded | 12.178 |
r_dihedral_angle_3_deg | 12.17 |
r_dihedral_angle_1_deg | 5.991 |
r_long_range_B_refined | 4.054 |
r_long_range_B_other | 3.984 |
r_scangle_other | 2.921 |
r_mcangle_it | 2.839 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 3738 |
Nucleic Acid Atoms | |
Solvent Atoms | 452 |
Heterogen Atoms | 39 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
XDS | data reduction |
XSCALE | data scaling |
SHELXDE | phasing |