1THT
STRUCTURE OF A MYRISTOYL-ACP-SPECIFIC THIOESTERASE FROM VIBRIO HARVEYI
X-RAY DIFFRACTION
Crystallization
| Crystal Properties | |
|---|---|
| Matthews coefficient | Solvent content |
| 2.8 | 56.13 |
Crystal Data
| Unit Cell | |
|---|---|
| Length ( Å ) | Angle ( ˚ ) |
| a = 97.5 | α = 90 |
| b = 83.8 | β = 97.3 |
| c = 47.4 | γ = 90 |
| Symmetry | |
|---|---|
| Space Group | P 1 21 1 |
Refinement
| Statistics | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Diffraction ID | Structure Solution Method | Resolution (High) | Resolution (Low) | Cut-off Sigma (F) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (Observed) | R-Work | R-Free | Mean Isotropic B | ||||||||
| X-RAY DIFFRACTION | 2.1 | 8 | 1 | 36771 | 0.227 | ||||||||||||||
| 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 | |
|---|---|
| Key | Refinement Restraint Deviation |
| p_orthonormal_tor | 32.107 |
| p_staggered_tor | 18.324 |
| p_scangle_it | 6.024 |
| p_mcangle_it | 5.124 |
| p_planar_tor | 4.794 |
| p_scbond_it | 4.025 |
| p_mcbond_it | 3.388 |
| p_multtor_nbd | 0.26 |
| p_singtor_nbd | 0.174 |
| p_chiral_restr | 0.137 |
| Non-Hydrogen Atoms Used in Refinement | |
|---|---|
| Non-Hydrogen Atoms | Number |
| Protein Atoms | 4594 |
| Nucleic Acid Atoms | |
| Solvent Atoms | 55 |
| Heterogen Atoms | |
Software
| Software | |
|---|---|
| Software Name | Purpose |
| ARP/wARP | model building |
| X-PLOR | model building |
| PROLSQ | refinement |
| X-PLOR | refinement |
| X-PLOR | phasing |
