5MRU
TetR(class A) in complex with 5a,6-anhydrotetracycline and magnesium
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2uL complex [10uL TetR(A) with 39.6 mg/ml TetR(A) + 50uL anTC (2mM in 200mM NaCl) + 0.25uL MgCl2 (3M) + 40uL H2O] + Reservoir 1uL (0.026mM (NH4)H2HPO4) |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.28 | 46.02 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 65.669 | α = 90 |
b = 65.669 | β = 90 |
c = 98.556 | γ = 90 |
Symmetry | |
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Space Group | P 41 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 | CCD | RIGAKU SATURN 92 | mirror | 2008-05-01 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | ROTATING ANODE | RIGAKU MICROMAX-007 | 1.54178 |
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 | 2.505 | 54.65 | 98.2 | 0.128 | 0.998 | 12.37 | 4.8 | 7877 | -1 | 56.9 |
Highest Resolution Shell | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 | 2.505 | 2.66 | 93.3 | 1.12 | 0.444 | 1.02 | 2.9 |
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 | 2vpr | 2.55 | 54.65 | 6658 | 733 | 98.59 | 0.23241 | 0.22806 | 0.27132 | RANDOM | 62.846 |
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] | |
0.14 | 0.14 | -0.28 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 35.095 |
r_dihedral_angle_3_deg | 19.123 |
r_dihedral_angle_4_deg | 18.173 |
r_dihedral_angle_1_deg | 6.615 |
r_long_range_B_refined | 4.542 |
r_long_range_B_other | 4.446 |
r_mcangle_it | 2.603 |
r_mcangle_other | 2.601 |
r_scangle_other | 2.591 |
r_mcbond_it | 1.619 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 1264 |
Nucleic Acid Atoms | |
Solvent Atoms | 9 |
Heterogen Atoms | 32 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
XDS | data reduction |
XDS | data scaling |
PHASER | phasing |