4BVP
Legionella pneumophila NTPDase1 crystal form II (closed) in complex with heptamolybdate and octamolybdate
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | 100MM NAMES PH 5.2, 11% PEG3350, 20MM MGCL2 |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.3 | 46 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 64.564 | α = 90 |
b = 85.436 | β = 103.94 |
c = 71.779 | γ = 90 |
Symmetry | |
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Space Group | P 1 21 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 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | ROTATING ANODE |
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 | 1.49 | 45.3 | 96.5 | 0.06 | 18.4 | 6.1 | 119751 | -3 | 12.6 |
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 | OTHER | THROUGHOUT | 1.49 | 45.34 | 118516 | 1207 | 96.33 | 0.12652 | 0.12608 | 0.16858 | RANDOM | 17.175 |
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] | |
0.1 | -0.59 | 0.96 | -0.81 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 42.904 |
r_sphericity_free | 27.655 |
r_dihedral_angle_4_deg | 19.176 |
r_sphericity_bonded | 16.816 |
r_dihedral_angle_3_deg | 12.132 |
r_dihedral_angle_1_deg | 5.954 |
r_rigid_bond_restr | 4.682 |
r_angle_refined_deg | 2.577 |
r_chiral_restr | 0.12 |
r_bond_refined_d | 0.021 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 5856 |
Nucleic Acid Atoms | |
Solvent Atoms | 451 |
Heterogen Atoms | 282 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |