2PAL
IONIC INTERACTIONS WITH PARVALBUMINS. CRYSTAL STRUCTURE DETERMINATION OF PIKE 4.10 PARVALBUMIN IN FOUR DIFFERENT IONIC ENVIRONMENTS
X-RAY DIFFRACTION
Crystallization
| Crystal Properties | |
|---|---|
| Matthews coefficient | Solvent content |
| 1.97 | 37.53 |
Crystal Data
| Unit Cell | |
|---|---|
| Length ( Å ) | Angle ( ˚ ) |
| a = 59.56 | α = 90 |
| b = 57.53 | β = 90 |
| c = 26.27 | γ = 90 |
| Symmetry | |
|---|---|
| Space Group | P 21 21 2 |
Refinement
| Statistics | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Diffraction ID | Structure Solution Method | Resolution (High) | Resolution (Low) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (Observed) | R-Work | R-Free | Mean Isotropic B | ||||||||||
| X-RAY DIFFRACTION | 1.8 | 0.172 | |||||||||||||||||
| 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 | 31.1 |
| p_staggered_tor | 19.3 |
| p_scangle_it | 13.1 |
| p_scbond_it | 10.7 |
| p_mcangle_it | 7.3 |
| p_mcbond_it | 5.9 |
| p_planar_tor | 2.3 |
| p_chiral_restr | 0.31 |
| p_multtor_nbd | 0.2 |
| p_singtor_nbd | 0.18 |
| Non-Hydrogen Atoms Used in Refinement | |
|---|---|
| Non-Hydrogen Atoms | Number |
| Protein Atoms | 805 |
| Nucleic Acid Atoms | |
| Solvent Atoms | 62 |
| Heterogen Atoms | 3 |
Software
| Software | |
|---|---|
| Software Name | Purpose |
| PROLSQ | refinement |
