6HUH
CRYSTAL STRUCTURE OF OXA-427 class D BETA-LACTAMASE
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 2.2M ammonium sulfate; 0.2M sodium fluoride |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.29 | 46.17 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 143.79 | α = 90 |
b = 42.58 | β = 114.37 |
c = 99.71 | 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 | |||||
2 | 1 | x-ray | 100 | PIXEL | DECTRIS EIGER X 9M | 2017-04-08 | M | SINGLE WAVELENGTH | ||||||
1 | 1 | x-ray | 100 | PIXEL | DECTRIS EIGER X 9M | 2017-04-08 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
2 | SYNCHROTRON | SOLEIL BEAMLINE PROXIMA 2 | 0.98010 | SOLEIL | PROXIMA 2 |
1 | SYNCHROTRON | SOLEIL BEAMLINE PROXIMA 2 | 0.9801 | SOLEIL | PROXIMA 2 |
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 | ||||||||
1,2 | 2.776 | 68.1 | 94.2 | 0.156 | 7.2 | 3 | 13454 | 56.79 |
Highest Resolution Shell | |||||||||||||||||||
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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) | |||||||||||
1,2 | 2.78 | 2.88 | 99.2 | 0.672 | 2.3 | 3.1 |
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 | 4GN2 | 2.78 | 68.1 | 13388 | 681 | 94.2 | 0.208 | 0.205 | 0.269 | RANDOM | 50.21 |
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] | |
5.7283 | 9.2821 | 8.1414 | -13.8697 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
t_other_torsion | 22.02 |
t_omega_torsion | 2.73 |
t_angle_deg | 1.17 |
t_bond_d | 0.01 |
t_dihedral_angle_d | |
t_incorr_chiral_ct | |
t_pseud_angle | |
t_trig_c_planes | |
t_gen_planes | |
t_it |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 3790 |
Nucleic Acid Atoms | |
Solvent Atoms | 134 |
Heterogen Atoms | 37 |
Software
Software | |
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Software Name | Purpose |
BUSTER | refinement |
XDS | data reduction |
Aimless | data scaling |
MrBUMP | phasing |