3K3C
The N-terminal PAS domain crystal structure of Rv1364c from Mycobacterium tuberculosis at 1.62
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 292.16 | 1.4 M ammonium sulphate, 0.1 M Tris-HCl, 0.1 M sodium chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 292.16K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.85 | 56.87 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 209.069 | α = 90 |
b = 63.823 | β = 89.95 |
c = 61.305 | γ = 90 |
Symmetry | |
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Space Group | C 1 2 1 |
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 | MAR CCD 165 mm | 2006-08-11 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | EMBL/DESY, HAMBURG BEAMLINE X13 | 0.808 | EMBL/DESY, HAMBURG | X13 |
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 | 1.62 | 20 | 98.6 | 0.087 | 9 | 5 | 101268 | 101268 | 1 | 1 | 25.2 |
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) | |||||||||||
1.62 | 1.65 | 95.3 | 0.654 | 2.77 | 4.9 | 4886 |
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 | MOLECULAR REPLACEMENT | THROUGHOUT | 1.62 | 20 | 98602 | 93675 | 4927 | 96.11 | 0.183 | 0.183 | 0.181 | 0.21233 | RANDOM | 19.173 |
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] | |
0.34 | 0.45 | -0.79 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 28.965 |
r_dihedral_angle_4_deg | 17.686 |
r_dihedral_angle_3_deg | 13.764 |
r_dihedral_angle_1_deg | 5.415 |
r_scangle_it | 4.315 |
r_scbond_it | 3.206 |
r_angle_refined_deg | 1.437 |
r_mcangle_it | 1.433 |
r_mcbond_it | 1.177 |
r_angle_other_deg | 1.123 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 4824 |
Nucleic Acid Atoms | |
Solvent Atoms | 657 |
Heterogen Atoms | 132 |
Software
Software | |
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Software Name | Purpose |
DENZO | data reduction |
Auto-Rickshaw | phasing |
REFMAC | refinement |
SCALEPACK | data scaling |