3U66
Crystal structure of T6SS SciP/TssL from Escherichia Coli Enteroaggregative 042
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | 10.6 | 273 | mixing 300 nL protein at 23mg/mL with 100 nL 4.3 M NaCl, 0.1 M Bicine pH 10.6. , VAPOR DIFFUSION, SITTING DROP, temperature 273K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.41 | 49.03 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 51.61 | α = 90 |
b = 82.03 | β = 90 |
c = 96.08 | γ = 90 |
Symmetry | |
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Space Group | I 2 2 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 | CCD | ADSC QUANTUM 315r | 2011-08-26 | M | SINGLE WAVELENGTH | |||||||
2 | 1 | x-ray | PIXEL | PSI PILATUS 6M | 2011-09-21 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | ESRF BEAMLINE ID14-4 | 0.9791 | ESRF | ID14-4 |
2 | SYNCHROTRON | SOLEIL BEAMLINE PROXIMA 1 | 0.9791 | SOLEIL | PROXIMA 1 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge I (Observed) | R Sym 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 | |||||||
1,2 | 2.63 | 45 | 99.4 | 0.056 | 0.056 | 20.2 | 5.7 | 11601 | 11601 | 70.17 |
Highest Resolution Shell | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Merge I (Observed) | R-Sym I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | ||||||||||
1,2 | 2.63 | 2.7 | 99.8 | 0.6 | 0.6 | 2.5 | 5.7 | 853 |
Refinement
Statistics | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Diffraction ID | Structure Solution Method | Cross Validation method | Resolution (High) | Resolution (Low) | Number Reflections (All) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (All) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | |||||
X-RAY DIFFRACTION | SAD | THROUGHOUT | 2.63 | 43.68 | 6278 | 6278 | 604 | 0.2375 | 0.2375 | 0.2353 | 0.2573 | RANDOM | 69.84 |
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] | |
12.7739 | 8.7743 | -21.5482 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
t_dihedral_angle_d | 22.04 |
t_other_torsion | 22.04 |
t_omega_torsion | 2.36 |
t_angle_deg | 1.07 |
t_bond_d | 0.009 |
t_trig_c_planes | |
t_gen_planes | |
t_it | |
n_angle_d | |
n_bond_d |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 1288 |
Nucleic Acid Atoms | |
Solvent Atoms | 31 |
Heterogen Atoms | 6 |
Software
Software | |
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Software Name | Purpose |
ADSC | data collection |
SHELXD | phasing |
PHASER | phasing |
BUSTER | refinement |
XDS | data reduction |
XSCALE | data scaling |