Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide
X-RAY DIFFRACTION - NEUTRON DIFFRACTION
Crystallization
| Crystalization Experiments |
|---|
| ID | Method | pH | Temperature | Details |
|---|
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 290 | 1.6 M sodium citrate, 50 mM TRIS pH 8.0 |
| Crystal Properties |
|---|
| Matthews coefficient | Solvent content |
|---|
| 2.48 | 50.33 |
Crystal Data
| Unit Cell |
|---|
| Length ( ? ) | Angle ( ? ) |
|---|
| a = 44.755 | ¦Á = 90 |
| b = 44.011 | ¦Â = 104.18 |
| c = 75.957 | ¦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 | 293 | IMAGE PLATE | MAATEL | | | M | SINGLE WAVELENGTH |
| 2 | 1 | neutron | 293 | L | LAUE |
| Radiation Source |
|---|
| ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
|---|
| 1 | ROTATING ANODE | RIGAKU MICROMAX-007 HF | 1.5418 | | |
| 2 | NUCLEAR REACTOR | ILL BEAMLINE LADI III | 4-5 | ILL | LADI III |
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 | 1.85 | 20 | 95.7 | 0.062 | | | | | | 14.1 | 3.5 | | 23670 | | | |
| 2 | 2 | 40 | 77.6 | 0.161 | | | | | | 6.6 | 3.4 | | 15063 | | | |
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 | | 2 | 40 | | | | 14964 | 1143 | 76.3 | | | 0.276 | 0.287 | | |
| 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] |
|---|
| | | | | |
| Non-Hydrogen Atoms Used in Refinement |
|---|
| Non-Hydrogen Atoms | Number |
|---|
| Protein Atoms | 2049 |
| Nucleic Acid Atoms | |
| Solvent Atoms | 84 |
| Heterogen Atoms | 24 |
Software
| Software |
|---|
| Software Name | Purpose |
|---|
| nCNS | refinement |
