X-RAY DIFFRACTION
Crystallization
| Crystalization Experiments | ||||
|---|---|---|---|---|
| ID | Method | pH | Temperature | Details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | His-Mg buffer, MgCl2, PEG8000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystal Data
| Unit Cell | |
|---|---|
| Length ( Å ) | Angle ( ˚ ) |
| a = 770 | α = 90 |
| b = 795 | β = 90 |
| c = 814 | γ = 90 |
| Symmetry | |
|---|---|
| Space Group | I 2 2 2 |
Diffraction
| Diffraction Experiment | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
| 1 | 1 | x-ray | 285 | DIFFRACTOMETER | WEISSENBERG | Fused quartz mirror | 1998-10-14 | M | SINGLE WAVELENGTH | |||||
| 2 | 1 | x-ray | 285 | DIFFRACTOMETER | WEISSENBERG | Pt-coated quartz mirror | 1998-10-23 | M | SINGLE WAVELENGTH | |||||
| Radiation Source | |||||
|---|---|---|---|---|---|
| ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
| 1 | SYNCHROTRON | PHOTON FACTORY BEAMLINE BL-6A | 1.0 | Photon Factory | BL-6A |
| 2 | SYNCHROTRON | PHOTON FACTORY BEAMLINE BL-6B | 1.0 | Photon Factory | BL-6B |
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 | 3.5 | 230 | 97.7 | 0.186 | 3.1 | 5.9 | 3072898 | 3072898 | 41.7 | ||||||||||
| Highest Resolution Shell | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Merge I (Observed) | R-Sym I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | ||||||||||
| 1,2 | 3.5 | 3.59 | 91.5 | 0.783 | 0.783 | 0.9 | 2.8 | ||||||||||||
Refinement
| Statistics | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Diffraction ID | Structure Solution Method | Cross Validation method | Starting model | Resolution (High) | Resolution (Low) | Number Reflections (All) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (All) | R-Factor (Observed) | R-Work (Depositor) | R-Work (DCC) | R-Free (Depositor) | R-Free Selection Details | Mean Isotropic B | |||
| X-RAY DIFFRACTION | Molecular Replacement Averaging | THROUGHOUT | Cryo-electronmicrograph | 3.5 | 228.74 | 3072895 | 2772912 | 138283 | 90.1 | 0.303 | 0.303 | 0.303 | 0.31 | 0.306 | random | 39.5 | |||
| RMS Deviations | |
|---|---|
| Key | Refinement Restraint Deviation |
| c_dihedral_angle_d | 23.2 |
| c_scangle_it | 3.19 |
| c_mcangle_it | 2.59 |
| c_scbond_it | 1.86 |
| c_angle_deg | 1.5 |
| c_mcbond_it | 1.43 |
| c_improper_angle_d | 0.91 |
| c_bond_d | 0.01 |
| Non-Hydrogen Atoms Used in Refinement | |
|---|---|
| Non-Hydrogen Atoms | Number |
| Protein Atoms | 58130 |
| Nucleic Acid Atoms | |
| Solvent Atoms | |
| Heterogen Atoms | |
Software
| Software | |
|---|---|
| Software Name | Purpose |
| DENZO | data reduction |
| SCALA | data scaling |
| RAVE | model building |
| CCP4 | model building |
| other jiffy programs | model building |
| CNS | refinement |
| CCP4 | data scaling |
| RAVE | phasing |
| CCP4 | phasing |
