3TB5
Crystal Structure of the Enterococcus faecalis Methionine aminopeptidase apo form
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 298 | 14-20% PEG 3400, 0.14M (NH4)2H-citrate, 8% glycerol, pH 5.4-6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.8 | 56.07 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 120.74 | α = 90 |
b = 132.13 | β = 133.36 |
c = 85.3 | 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 | ADSC QUANTUM 315 | 2011-03-25 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | ALS BEAMLINE 8.2.2 | 0.99190 | ALS | 8.2.2 |
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 | 2.3 | 45.22 | 99 | 0.052 | 0.033 | 3.5 | 43107 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Starting model | Resolution (High) | Resolution (Low) | Number Reflections (All) | 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 | PDB ENTRY 1C21 | 2.3 | 36.47 | 1397 | 40925 | 2157 | 99.92 | 0.19995 | 0.19707 | 0.25484 | RANDOM | 37.177 |
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] | |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 34.578 |
r_dihedral_angle_3_deg | 20.263 |
r_dihedral_angle_4_deg | 19.508 |
r_dihedral_angle_1_deg | 7.645 |
r_scangle_it | 5.27 |
r_scbond_it | 3.305 |
r_angle_refined_deg | 2.11 |
r_mcangle_it | 1.936 |
r_mcbond_it | 1.07 |
r_chiral_restr | 0.173 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 5557 |
Nucleic Acid Atoms | |
Solvent Atoms | 159 |
Heterogen Atoms | 26 |
Software
Software | |
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Software Name | Purpose |
APEX | data collection |
MOLREP | phasing |
REFMAC | refinement |
iMOSFLM | data reduction |
SCALA | data scaling |