1OFZ
Crystal structure of fungal lectin : six-bladed beta-propeller fold and novel fucose recognition mode for aleuria aurantia lectin
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | 6.5 | 2UL BUFFER (0.1 M SODIUM CACODYLATE PH 6.5, 0.2M MAGNESIUM ACETATE TETRAHYDRATE, 20% PEG 8000) PLUS 2UL OF LECTIN PROTEIN AT 10 MG/ML AND L-FUCOSE AT 137 UG/ML |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.2 | 32.8 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 45.969 | α = 90 |
b = 86.406 | β = 90.62 |
c = 77.849 | γ = 90 |
Symmetry | |
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Space Group | P 1 21 1 |
Diffraction
Diffraction Experiment | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
1 | 1 | x-ray | 100 | CCD | ADSC CCD | MULTILAYER | 2003-01-15 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | ESRF BEAMLINE ID14-1 | ESRF | ID14-1 |
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 | 1.5 | 19.96 | 96.8 | 0.049 | 8.4 | 3.6 | 534572 | 14.4 |
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 | 1.5 | 1.55 | 96.8 | 0.374 | 18.4 | 2.8 |
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-Work | R-Free | R-Free Selection Details | Mean Isotropic B | ||||||||
X-RAY DIFFRACTION | OTHER | THROUGHOUT | 1.5 | 19.96 | 92216 | 1884 | 96.8 | 0.144 | 0.179 | RANDOM | 12.8 |
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 | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_1_deg | 7.096 |
r_scangle_it | 2.956 |
r_scbond_it | 1.954 |
r_angle_refined_deg | 1.54 |
r_mcangle_it | 1.448 |
r_angle_other_deg | 1.439 |
r_mcbond_it | 0.858 |
r_symmetry_vdw_other | 0.289 |
r_nbd_other | 0.277 |
r_nbd_refined | 0.195 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 4742 |
Nucleic Acid Atoms | |
Solvent Atoms | 1166 |
Heterogen Atoms | 132 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
MOSFLM | data reduction |
SCALA | data scaling |
autoSHARP | phasing |