Joint X-ray/neutron structure of MTAN D198N complex with SAH
X-RAY DIFFRACTION - NEUTRON DIFFRACTION
Crystallization
| Crystalization Experiments |
|---|
| ID | Method | pH | Temperature | Details |
|---|
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 296 | PEG 550 MME, Magnesium Chloride Hexahydrate and HEPES pH 7 |
| Crystal Properties |
|---|
| Matthews coefficient | Solvent content |
|---|
| 2.69 | 54.29 |
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 | x-ray | 293 | IMAGE PLATE | RIGAKU RAXIS IV++ | OSMIC VARIMAX | 2014-06-07 | M | SINGLE WAVELENGTH |
| 2 | 1 | 293 |
| Radiation Source |
|---|
| ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
|---|
| 1 | ROTATING ANODE | RIGAKU MICROMAX-007 HF | | | |
| 2 | NUCLEAR REACTOR | | | | IMAGINE |
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 | 2.2 | 40 | 97.1 | 0.076 | | | | | | 19.5 | 4.3 | | 13696 | | | |
| 2 | 2.6 | 40 | 74.7 | 0.196 | | | | | | 3.2 | 3.5 | | 7175 | | | |
| 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 | 1.89 | 2.28 | | 0.627 | | | | | | 2.3 | 4.4 | |
| 2 | 2.49 | 2.63 | | 0.337 | | | | | | 1.7 | 2.6 | |
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 | 2.2 | 40 | | 3 | | 10616 | 1035 | 74.7 | | | 0.203 | 0.239 | RANDOM | |
| NEUTRON DIFFRACTION | MOLECULAR REPLACEMENT | 2.6 | 30.02 | | 3 | | 7314 | 482 | 76 | | | 0.201 | 0.214 | RANDOM | |
| 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 | 16.7 |
| x_torsion_deg | 16.7 |
| x_angle_deg | 1.1 |
| x_angle_deg | 1.1 |
| x_torsion_impr_deg | 0.77 |
| x_torsion_impr_deg | 0.77 |
| x_bond_d | 0.008 |
| x_bond_d | 0.008 |
| Non-Hydrogen Atoms Used in Refinement |
|---|
| Non-Hydrogen Atoms | Number |
|---|
| Protein Atoms | 1755 |
| Nucleic Acid Atoms | |
| Solvent Atoms | 77 |
| Heterogen Atoms | 26 |
Software
| Software |
|---|
| Software Name | Purpose |
|---|
| CNS | refinement |
| DENZO | data processing |
| SCALEPACK | data scaling |
| HKL-3000 | data processing |
| Coot | model building |
| CNS | refinement |
| O | model building |
| PHENIX | phasing |
| nCNS | refinement |
