X-RAY DIFFRACTION
Crystallization
| Crystalization Experiments | ||||
|---|---|---|---|---|
| ID | Method | pH | Temperature | Details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 296 | THE CATALYTIC DOMAIN (RESIDUES 163 - 468) OF YOP51 WAS CRYSTALLIZED AT 20 MG/ML WITH 1 MM SODIUM TUNGSTATE AT 23 DEGREES CELSIUS, BY HANGING DROP VAPOR DIFFUSION AGAINST A WELL SOLUTION OF 22% POLYETHYLENE GLYCOL (MW 4000), 200 MM LITHIUM SULFATE, 10% ISOPROPANOL, 100 MM TRIS HCL (PH 8.5) AND 0.1% BETA-MERCAPTOETHANOL., vapor diffusion - hanging drop, temperature 296K |
| Crystal Properties | |
|---|---|
| Matthews coefficient | Solvent content |
| 2.1 | 52 |
Crystal Data
| Unit Cell | |
|---|---|
| Length ( Å ) | Angle ( ˚ ) |
| a = 56.3 | α = 90 |
| b = 49.8 | β = 90 |
| c = 100.6 | γ = 90 |
| Symmetry | |
|---|---|
| Space Group | P 21 21 21 |
Diffraction
| Diffraction Experiment | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
| 1 | 1 | x-ray | AREA DETECTOR | XUONG-HAMLIN MULTIWIRE | M | |||||||||
| Radiation Source | |||||
|---|---|---|---|---|---|
| ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
| 1 | |||||
Data Collection
Refinement
| Statistics | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Diffraction ID | Structure Solution Method | Resolution (High) | Resolution (Low) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (Observed) | R-Work (Depositor) | R-Free (Depositor) | Mean Isotropic B | |||||||||
| X-RAY DIFFRACTION | MIR | 2.4 | 7 | 9875 | 98 | 0.179 | 0.179 | 16 | |||||||||||
| Temperature Factor Modeling | ||||||
|---|---|---|---|---|---|---|
| Anisotropic B[1][1] | Anisotropic B[2][2] | Anisotropic B[3][3] | ||||
| 1.749 | 4.115 | -5.865 | ||||
| RMS Deviations | |
|---|---|
| Key | Refinement Restraint Deviation |
| x_dihedral_angle_d | 25.2 |
| x_angle_deg | 2.1 |
| x_improper_angle_d | 2.1 |
| x_bond_d | 0.019 |
| x_bond_d_na | |
| x_bond_d_prot | |
| x_angle_d | |
| x_angle_d_na | |
| x_angle_d_prot | |
| x_angle_deg_na | |
| Non-Hydrogen Atoms Used in Refinement | |
|---|---|
| Non-Hydrogen Atoms | Number |
| Protein Atoms | 2179 |
| Nucleic Acid Atoms | |
| Solvent Atoms | 136 |
| Heterogen Atoms | 10 |
Software
| Software | |
|---|---|
| Software Name | Purpose |
| PHASES | phasing |
| X-PLOR | model building |
| X-PLOR | refinement |
| MADNES | data reduction |
| PROCOR | data reduction |
| XSCALE | data scaling |
| X-PLOR | phasing |
