Human Aldose Reductase structure
X-RAY DIFFRACTION - NEUTRON DIFFRACTION
Crystallization
| Crystalization Experiments |
|---|
| ID | Method | pH | Temperature | Details |
|---|
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 297 | pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 297K |
| Crystal Properties |
|---|
| Matthews coefficient | Solvent content |
|---|
| 2.24 | 45.05 |
Crystal Data
| Unit Cell |
|---|
| Length ( Å ) | Angle ( ˚ ) |
|---|
| a = 50.066 | α = 90 |
| b = 67.126 | β = 92.41 |
| c = 47.862 | γ = 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 | 298 | | | | | | |
| 2 | 1 | neutron | | | | | | L | LAUE |
| Radiation Source |
|---|
| ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
|---|
| 1 | SYNCHROTRON | APS BEAMLINE 19-ID | | APS | 19-ID |
| 2 | NUCLEAR REACTOR | ILL BEAMLINE LADI | | ILL | LADI |
Data Collection
| Overall |
|---|
| ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge I (Observed) | R Sym I (Observed) | Rrim I (All) | Rpim I (All) | CC (Half) | R Split (All) | 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 | 1.75 | 40.11 | | | | | | | | | | | 46319 | | | 17.52 |
Refinement
| Statistics |
|---|
| Diffraction ID | Structure Solution Method | Resolution (High) | Resolution (Low) | Cut-off Sigma (I) | Cut-off Sigma (F) | Number Reflections (All) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (All) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B |
|---|
| X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | 1.752 | 33.563 | | 1.33 | | 31524 | 2952 | 98.78 | | 0.132 | 0.1286 | 0.166 | | |
| NEUTRON DIFFRACTION | | 2.194 | 40.11 | | 1.53 | | 11884 | 992 | 72.79 | | 0.2596 | 0.2566 | 0.2912 | | |
| 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] |
|---|
| 5.3378 | | 0.4309 | 5.456 | | 4.2407 |
| -0.7034 | | -1.2513 | -6.6254 | | -7.0719 |
| RMS Deviations |
|---|
| Key | Refinement Restraint Deviation |
|---|
| f_dihedral_angle_d | 25.1 |
| f_angle_d | 1.759 |
| f_chiral_restr | 0.16 |
| f_bond_d | 0.018 |
| f_plane_restr | 0.011 |
| Non-Hydrogen Atoms Used in Refinement |
|---|
| Non-Hydrogen Atoms | Number |
|---|
| Protein Atoms | 2525 |
| Nucleic Acid Atoms | |
| Solvent Atoms | 285 |
| Heterogen Atoms | 72 |
Software
| Software |
|---|
| Software Name | Purpose |
|---|
| PHENIX | refinement |
| LAUEGEN | data reduction |
| LSCALE | data scaling |
| SCALA | data scaling |
| AMoRE | phasing |
