1EDU
CRYSTAL STRUCTURE OF THE ENTH DOMAIN OF RAT EPSIN 1
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
---|---|---|---|---|
ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | PEG 4000, Na-HEPES, ethylene glycol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 20K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.04 | 39.65 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 49.807 | α = 90 |
b = 49.807 | β = 90 |
c = 99.967 | γ = 120 |
Symmetry | |
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Space Group | P 31 2 1 |
Diffraction
Diffraction Experiment | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
1 | 1 | x-ray | 105 | CCD | ADSC QUANTUM 4 | 1999-06-15 | M | SINGLE WAVELENGTH | ||||||
2 | 1 | 105 | CCD | ADSC QUANTUM 4 | 1999-06-15 | |||||||||
3 | 1 | 105 | CCD | ADSC QUANTUM 4 | 1999-06-15 | |||||||||
4 | 1 | 105 | CCD | ADSC QUANTUM 4 | 1999-06-15 |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | SSRL BEAMLINE BL1-5 | SSRL | BL1-5 | |
2 | SYNCHROTRON | SSRL BEAMLINE BL1-5 | SSRL | BL1-5 | |
3 | SYNCHROTRON | SSRL BEAMLINE BL1-5 | SSRL | BL1-5 | |
4 | SYNCHROTRON | SSRL BEAMLINE BL1-5 | SSRL | BL1-5 |
Data Collection
Overall | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 | 1.8 | 60 | 93.6 | 0.055 | 25.26 | 10.7 | 25701 | 24057 | 3 | 17.9337 |
Highest Resolution Shell | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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) | |||||||||||
1.8 | 1.86 | 68.3 | 0.22 | 2 | 2560 |
Refinement
Statistics | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Diffraction ID | Structure Solution Method | Resolution (High) | Resolution (Low) | Number Reflections (All) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | ||||||||
X-RAY DIFFRACTION | 1.8 | 500 | 25723 | 23618 | 2241 | 91.8 | 0.206 | 0.224 | random |
Temperature Factor Modeling | ||||||
---|---|---|---|---|---|---|
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 | |
---|---|
Key | Refinement Restraint Deviation |
c_torsion_deg | 17.7785 |
c_angle_deg | 1.05835 |
c_torsion_impr_deg | 0.66397 |
c_bond_d | 0.00507 |
c_angle_d |
Non-Hydrogen Atoms Used in Refinement | |
---|---|
Non-Hydrogen Atoms | Number |
Protein Atoms | 1210 |
Nucleic Acid Atoms | |
Solvent Atoms | 63 |
Heterogen Atoms | 16 |
Software
Software | |
---|---|
Software Name | Purpose |
CNS | refinement |
DENZO | data reduction |
SCALEPACK | data scaling |
CNS | phasing |