2BDZ
Mexicain from Jacaratia mexicana
X-RAY DIFFRACTION
Starting Model(s)
| Initial Refinement Model(s) | |||
|---|---|---|---|
| Type | Source | Accession Code | Details |
| experimental model | PDB | 1YAL | The initial model was calculated using the SWISS-MODEL server using ProModII for modelling and GROMOS96 for energy minimization (Schwede et al., 2000). Initial models pdb I.Ds.: 1yal, 1gec, 1ppo, 1meg and 1pci |
| experimental model | PDB | 1GEC | The initial model was calculated using the SWISS-MODEL server using ProModII for modelling and GROMOS96 for energy minimization (Schwede et al., 2000). Initial models pdb I.Ds.: 1yal, 1gec, 1ppo, 1meg and 1pci |
| experimental model | PDB | 1PPO | The initial model was calculated using the SWISS-MODEL server using ProModII for modelling and GROMOS96 for energy minimization (Schwede et al., 2000). Initial models pdb I.Ds.: 1yal, 1gec, 1ppo, 1meg and 1pci |
| experimental model | PDB | 1MEG | The initial model was calculated using the SWISS-MODEL server using ProModII for modelling and GROMOS96 for energy minimization (Schwede et al., 2000). Initial models pdb I.Ds.: 1yal, 1gec, 1ppo, 1meg and 1pci |
| experimental model | PDB | 1PCI | The initial model was calculated using the SWISS-MODEL server using ProModII for modelling and GROMOS96 for energy minimization (Schwede et al., 2000). Initial models pdb I.Ds.: 1yal, 1gec, 1ppo, 1meg and 1pci |
Crystallization
| Crystalization Experiments | ||||
|---|---|---|---|---|
| ID | Method | pH | Temperature | Details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 10 | 293 | 20 % (w/v) PEGl 6000, 0.1 M citrate, 15 % (v/v) ethanolamine, pH 10.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
| Crystal Properties | |
|---|---|
| Matthews coefficient | Solvent content |
| 2.24 | 45 |
Crystal Data
| Unit Cell | |
|---|---|
| Length ( ? ) | Angle ( ? ) |
| a = 57.356 | ¦Á = 90 |
| b = 90.454 | ¦Â = 92.636 |
| c = 80.391 | ¦Ã = 90 |
| Symmetry | |
|---|---|
| Space Group | P 1 21 1 |
Diffraction
| Diffraction Experiment | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
| 1 | 1 | x-ray | 100 | CCD | Nonius Kappa CCD | 2003-09-26 | M | SINGLE WAVELENGTH | ||||||
| Radiation Source | |||||
|---|---|---|---|---|---|
| ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
| 1 | ROTATING ANODE | BRUKER | |||
Data Collection
| Overall | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 | 2.1 | 40.8 | 99.3 | 0.095 | 17.271 | 5.9 | 47249 | ||||||||||||
| 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) | |||||||||||
| 2.1 | 2.18 | 97.1 | 97.1 | 0.296 | 3.495 | 3.1 | |||||||||||||
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 (All) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | ||||||
| X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | THROUGHOUT | The initial model was calculated using the SWISS-MODEL server using ProModII for modelling and GROMOS96 for energy minimization (Schwede et al., 2000). Initial models pdb I.Ds.: 1yal, 1gec, 1ppo, 1meg and 1pci | 2.1 | 40.8 | 40977 | 4576 | 95.51 | 0.183 | 0.177 | 0.238 | RANDOM | 14.046 | ||||||
| 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] | |
| -0.66 | -0.27 | 1.05 | -0.42 | |||
| RMS Deviations | |
|---|---|
| Key | Refinement Restraint Deviation |
| r_dihedral_angle_2_deg | 35.388 |
| r_dihedral_angle_4_deg | 18.847 |
| r_dihedral_angle_3_deg | 12.555 |
| r_dihedral_angle_1_deg | 6.222 |
| r_mcangle_it | 1.819 |
| r_scangle_it | 1.801 |
| r_scbond_it | 1.3 |
| r_mcbond_it | 1.235 |
| r_angle_refined_deg | 1.092 |
| r_nbtor_refined | 0.301 |
| Non-Hydrogen Atoms Used in Refinement | |
|---|---|
| Non-Hydrogen Atoms | Number |
| Protein Atoms | 6472 |
| Nucleic Acid Atoms | |
| Solvent Atoms | 379 |
| Heterogen Atoms | 100 |
Software
| Software | |
|---|---|
| Software Name | Purpose |
| REFMAC | refinement |
| CNS | refinement |
| SCALEPACK | data scaling |
| PDB_EXTRACT | data extraction |
| HKL-2000 | data reduction |
| CNS | phasing |
