4UYS
X-ray structure of the N-terminal domain of the flocculin Flo11 from Saccharomyces cerevisiae
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | 7.5 | PROTEIN WAS CRYSTALLIZED FROM 100 MM NAHEPES, PH 7.5, 100 MM MGCL2, 30% PEG 400, THEN SOAKED IN THIS CONDITION CONTAINING 50 MM CACL2 ADDITIONALLY FOR 5 MIN; FOR CRYOPROTECTION THE PROTEIN WAS SOAKED IN THE LATTER CONDITION CONTAINING 35% PEG 400 INSTEAD OF 30%. |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.25 | 45.45 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 52.72 | α = 90 |
b = 101.55 | β = 90 |
c = 33.87 | 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 | 100 | PIXEL | DECTRIS PILATUS 6M | MIRRORS | 2013-08-03 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | BESSY BEAMLINE 14.1 | BESSY | 14.1 |
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 | 1.05 | 28.5 | 100 | 0.06 | 11.4 | 5.8 | 85769 | -3 |
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 | 1.05 | 1.11 | 99.9 | 0.62 | 2.5 | 5.3 |
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 | MOLECULAR REPLACEMENT | THROUGHOUT | 1.05 | 28.51 | 84603 | 1081 | 99.91 | 0.1471 | 0.14683 | 0.16968 | RANDOM | 12.7 |
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] | |
1.68 | -1.45 | -0.23 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_sphericity_free | 84.443 |
r_dihedral_angle_2_deg | 36.38 |
r_sphericity_bonded | 12.101 |
r_dihedral_angle_3_deg | 10.555 |
r_dihedral_angle_1_deg | 6.8 |
r_rigid_bond_restr | 2.5 |
r_scbond_it | 1.6 |
r_angle_refined_deg | 1.593 |
r_mcangle_it | 1.232 |
r_mcbond_it | 0.956 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 1416 |
Nucleic Acid Atoms | |
Solvent Atoms | 280 |
Heterogen Atoms | 8 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
XDS | data reduction |
SCALA | data scaling |
PHENIX | phasing |