3SWD
E. coli MurA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys115
X-RAY DIFFRACTION
Crystallization
| Crystal Properties | |
|---|---|
| Matthews coefficient | Solvent content |
| 2.37 | 48.18 |
Crystal Data
| Unit Cell | |
|---|---|
| Length ( Å ) | Angle ( ˚ ) |
| a = 84.51 | α = 111.52 |
| b = 120.91 | β = 104.44 |
| c = 139.73 | γ = 90.19 |
| Symmetry | |
|---|---|
| Space Group | P 1 |
Diffraction
| Diffraction Experiment | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
| 1 | 1 | x-ray | ||||||||||||
Refinement
| Statistics | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 | PDB entry 3ISS | 2.5 | 47.48 | 167316 | 8367 | 97.5 | 0.226 | 0.226 | 0.28 | RANDOM | 57.4 | ||||||
| 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] | |
| 4.53 | 1.29 | 4.09 | -4.04 | -1.92 | -0.49 | |
| RMS Deviations | |
|---|---|
| Key | Refinement Restraint Deviation |
| c_dihedral_angle_d | 24.6 |
| c_scangle_it | 13.55 |
| c_improper_angle_d | 11.87 |
| c_scbond_it | 11.79 |
| c_mcangle_it | 10.07 |
| c_mcbond_it | 8.2 |
| c_angle_deg | 1.9 |
| c_bond_d | 0.013 |
| c_bond_d_na | |
| c_bond_d_prot | |
| Non-Hydrogen Atoms Used in Refinement | |
|---|---|
| Non-Hydrogen Atoms | Number |
| Protein Atoms | 37716 |
| Nucleic Acid Atoms | |
| Solvent Atoms | 791 |
| Heterogen Atoms | 528 |
Software
| Software | |
|---|---|
| Software Name | Purpose |
| CNS | refinement |
