5SYA
Atomic resolution structure of D24N mutant human DJ-1
X-RAY DIFFRACTION
Starting Model(s)
Initial Refinement Model(s) | |||
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Type | Source | Accession Code | Details |
experimental model | PDB | 1P5F |
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 23-27% polyethylene glycol (PEG) 4000, 0.2 M Sodium Citrate, and 0.1 M Tris HCl |
Crystal Properties | |
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Matthews coefficient | Solvent content |
3.02 | 59.28 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 74.969 | α = 90 |
b = 74.969 | β = 90 |
c = 75.336 | γ = 120 |
Symmetry | |
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Space Group | P 31 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 | PIXEL | DECTRIS PILATUS 6M | Rh coated collimating mirror, K-B focusing mirrors | 2016-02-24 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | SSRL BEAMLINE BL9-2 | 0.88 | SSRL | BL9-2 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge I (Observed) | CC (Half) | 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 | 1.1 | 38 | 99.8 | 0.042 | 1 | 20.4 | 5.5 | 98874 |
Highest Resolution Shell | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Merge I (Observed) | CC (Half) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | ||||||||||
1 | 1.1 | 1.12 | 97.1 | 0.919 | 0.738 | 1.8 | 5.4 |
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 | 1p5f | 1.1 | 38 | 93885 | 4940 | 99.73 | 0.11387 | 0.11317 | 0.12765 | RANDOM | 16.762 |
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] | |
0.13 | 0.07 | 0.13 | -0.43 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_sphericity_free | 44.178 |
r_dihedral_angle_2_deg | 35.087 |
r_dihedral_angle_4_deg | 19.112 |
r_sphericity_bonded | 12.384 |
r_dihedral_angle_3_deg | 11.372 |
r_dihedral_angle_1_deg | 5.992 |
r_long_range_B_refined | 4.344 |
r_rigid_bond_restr | 3.942 |
r_long_range_B_other | 3.565 |
r_scangle_other | 3.127 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 1372 |
Nucleic Acid Atoms | |
Solvent Atoms | 230 |
Heterogen Atoms | 8 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
XDS | data reduction |
Aimless | data scaling |
PHASER | phasing |