Joint X-ray/neutron structure of MTAN complex with Formycin A
NEUTRON DIFFRACTION - X-RAY DIFFRACTION
Crystallization
| Crystalization Experiments |
|---|
| ID | Method | pH | Temperature | Details |
|---|
| 1 | EVAPORATION | 7.5 | 276.15 | 100 mM HEPES, pH 7.5, 15-20% w/v PEG550, 95 mM magnesium chloride hexahydrate |
| Crystal Properties |
|---|
| Matthews coefficient | Solvent content |
|---|
| 2.71 | 54.63 |
Crystal Data
| Unit Cell |
|---|
| Length ( Å ) | Angle ( ˚ ) |
|---|
| a = 83.189 | α = 90 |
| b = 83.189 | β = 90 |
| c = 67.633 | γ = 120 |
| Symmetry |
|---|
| Space Group | P 32 2 1 |
|---|
Diffraction
| Diffraction Experiment |
|---|
| ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol |
|---|
| 1 | 1 | neutron | 295 | IMAGE PLATE | BIODIFF | | 2015-05-16 | L | LAUE |
| 2 | 1 | x-ray | 296 | IMAGE PLATE | RIGAKU RAXIS IV++ | | 2015-07-27 | M | SINGLE WAVELENGTH |
| Radiation Source |
|---|
| ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
|---|
| 1 | NUCLEAR REACTOR | ORNL High Flux Isotope Reactor BEAMLINE CG4D | 2.8-4.5 | ORNL High Flux Isotope Reactor | CG4D |
| 2 | ROTATING ANODE | RIGAKU MICROMAX-007 HF | 1.54 | | |
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 | 2.5 | 49.45 | 74.5 | | | | | | | 2.6 | 3.5 | | 7143 | | | |
| Highest Resolution Shell |
|---|
| ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | R Merge I (Observed) | R-Sym I (Observed) | Rrim I (All) | Rpim I (All) | CC (Half) | R Split (All) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) |
|---|
| 1 | 2.2 | | | 0.667 | | | | | | 2.3 | 4.1 | |
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 |
|---|
| NEUTRON DIFFRACTION | | 2.5 | 36.02 | | | 9657 | 5260 | 245 | 54.5 | | | 0.282 | 0.266 | | 33.61 |
| X-RAY DIFFRACTION | | 2.1 | 35.43 | | | 16126 | 12471 | 600 | 77.3 | | | 0.208 | 0.235 | | 33.61 |
| 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] |
|---|
| | | | | |
| | | | | |
| RMS Deviations |
|---|
| Key | Refinement Restraint Deviation |
|---|
| x_torsion_deg | 19.1 |
| x_torsion_deg | 19.1 |
| x_angle_deg | 1.1 |
| x_angle_deg | 1.1 |
| x_torsion_impr_deg | 0.79 |
| x_torsion_impr_deg | 0.79 |
| x_bond_d | 0.008 |
| x_bond_d | 0.008 |
| Non-Hydrogen Atoms Used in Refinement |
|---|
| Non-Hydrogen Atoms | Number |
|---|
| Protein Atoms | 1751 |
| Nucleic Acid Atoms | |
| Solvent Atoms | 53 |
| Heterogen Atoms | 19 |
Software
| Software |
|---|
| Software Name | Purpose |
|---|
| nCNS | refinement |
| HKL-3000 | data reduction |
| SCALEPACK | data scaling |
| REFMAC | phasing |
