3EUH
Crystal Structure of the MukE-MukF Complex
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
---|---|---|---|---|
ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION | 6.5 | 287 | PEG 400, CaCl2, MgAcet, glycine, pH 6.5, vapor diffusion, temperature 287K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.63 | 53.16 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 77.338 | α = 90 |
b = 151.146 | β = 90 |
c = 188.072 | 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 | 100 | CCD | 2005-11-12 | M | SINGLE WAVELENGTH | |||||||
2 | 1 | x-ray | 100 | CCD | 2005-06-14 | M | SINGLE WAVELENGTH | |||||||
3 | 1 | x-ray | 100 | CCD | 2005-05-21 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | PHOTON FACTORY BEAMLINE AR-NW12A | 1.0000 | Photon Factory | AR-NW12A |
2 | SYNCHROTRON | NSLS BEAMLINE X29A | 1.0039 | NSLS | X29A |
3 | SYNCHROTRON | PAL/PLS BEAMLINE 6B | 0.97903 | PAL/PLS | 6B |
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 | ||||||||
1,2,3 | 2.7 | 30 | 97.1 | 0.065 | 31.821 | 6.1 | 59926 |
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) | |||||||||||
2.7 | 2.8 | 92.6 | 0.227 | 3.8 | 5609 |
Refinement
Statistics | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Diffraction ID | Structure Solution Method | Resolution (High) | Resolution (Low) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Work | R-Free | Mean Isotropic B | ||||||||||
X-RAY DIFFRACTION | SIRAS | 2.9 | 20 | 48571 | 2455 | 98 | 0.225 | 0.274 | 68.18 |
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] | |
-7.66 | -1.325 | 8.985 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
c_scangle_it | 3.263 |
c_mcangle_it | 2.723 |
c_scbond_it | 1.994 |
c_mcbond_it | 1.553 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 11487 |
Nucleic Acid Atoms | |
Solvent Atoms | 57 |
Heterogen Atoms | 20 |
Software
Software | |
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Software Name | Purpose |
DENZO | data reduction |
SCALEPACK | data scaling |
CNS | refinement |
PDB_EXTRACT | data extraction |
MLPHARE | phasing |