3HVL
Tethered PXR-LBD/SRC-1p complexed with SR-12813
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION | 7 | 277 | 10-30% MPD OR ISOPROPANOL, 100 mM IMIDAZOLE, 1 mM SR12813, pH 7, VAPOR DIFFUSION, temperature 277K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.47 | 50.16 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 85.44 | α = 90 |
b = 88.84 | β = 90 |
c = 105.39 | γ = 90 |
Symmetry | |
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Space Group | P 21 21 21 |
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 | 95 | IMAGE PLATE | RIGAKU RAXIS HTC | MULTILAYER | 2005-05-27 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | ROTATING ANODE | RIGAKU FR-E SUPERBRIGHT | 1.54182 |
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 | 2.1 | 100 | 98.2 | 0.044 | 0.044 | 11.6 | 3.68 | 47572 | 46716 | 1 | 56.367 |
Highest Resolution Shell | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 | 2.1 | 2.18 | 98.1 | 0.469 | 0.469 | 2.2 | 3.66 |
Refinement
Statistics | |||||||||||||||||||
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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 | FOURIER SYNTHESIS | THROUGHOUT | 2.1 | 67.42 | 46640 | 46640 | 2351 | 97.97 | 0.2226 | 0.2226 | 0.2203 | 0.2648 | RANDOM | 61.51 |
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] | |
3.63034718 | -0.81681636 | -2.81353081 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
t_dihedral_angle_d | 21.353 |
t_it | 1.892 |
t_angle_deg | 1.208 |
t_nbd | 0.059 |
t_gen_planes | 0.016 |
t_bond_d | 0.011 |
t_trig_c_planes | 0.01 |
t_incorr_chiral_ct |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 4708 |
Nucleic Acid Atoms | |
Solvent Atoms | 257 |
Heterogen Atoms | 66 |
Software
Software | |
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Software Name | Purpose |
CrystalClear | data collection |
BUSTER-TNT | refinement |
CrystalClear | data reduction |
CrystalClear | data scaling |
BUSTER-TNT | phasing |