Data collection and structure refinement statistics of SH3:RGT
| Statistics . | Value . |
|---|---|
| Data collection | |
| Space group | P21 |
| Unit cell dimension, Å | |
| a | 27.9 |
| b | 40.8 |
| c | 43.3 |
| Molecule per ASU | 2SH3, 1RGT |
| Derivative | Native |
| Source/station* | BL17U |
| Wavelength, Å | 0.978 85 |
| Resolution range, Å | 29.2-2.0 |
| Observations, Ι/s(I) > 0 | 109110 |
| Unique reflections, Ι/s(I) > 0 | 6468 |
| High resolution shell, Å | 2.11-2.00 |
| Rsym, %†‡ | 17.0 (36.9) |
| <Ι/s(I)>‡ | 10.5 (7.0) |
| Completeness, %‡ | 99.9 (100.0) |
| Redundancy‡ | 8.0 (8.0) |
| Structure refinement | |
| Resolution range, Å | 29.2-2.0 |
| R-factor, % | 13.9 |
| R-factor (high resolution shell)§ | 13.5 |
| Rfree, %‖ | 19.3 |
| Rfree (high resolution shell) | 20.9 |
| Total no. of nonhydrogen atoms | |
| Protein atoms (SH3) | 922 |
| Water molecules | 95 |
| RGT peptide | 1 |
| R.m.s. deviations¶ | |
| Bond length, Å | 0.007 |
| Bond angle, ° | 1.025 |
| Main chain B-factors, Å2 | 2.600 |
| Side chain B-factors, Å2 | 3.933 |
| Wilson B-factor, Å2 | 9.5 |
| Average B-factor, Å2 | |
| Protein atoms | 13.5 |
| Solvent atoms | 27.3 |
| RGT atoms | 67.0 |
| Ramachandran statistics, % | |
| Most favored region | 95.7 |
| Allowed regions | 4.3 |
| Statistics . | Value . |
|---|---|
| Data collection | |
| Space group | P21 |
| Unit cell dimension, Å | |
| a | 27.9 |
| b | 40.8 |
| c | 43.3 |
| Molecule per ASU | 2SH3, 1RGT |
| Derivative | Native |
| Source/station* | BL17U |
| Wavelength, Å | 0.978 85 |
| Resolution range, Å | 29.2-2.0 |
| Observations, Ι/s(I) > 0 | 109110 |
| Unique reflections, Ι/s(I) > 0 | 6468 |
| High resolution shell, Å | 2.11-2.00 |
| Rsym, %†‡ | 17.0 (36.9) |
| <Ι/s(I)>‡ | 10.5 (7.0) |
| Completeness, %‡ | 99.9 (100.0) |
| Redundancy‡ | 8.0 (8.0) |
| Structure refinement | |
| Resolution range, Å | 29.2-2.0 |
| R-factor, % | 13.9 |
| R-factor (high resolution shell)§ | 13.5 |
| Rfree, %‖ | 19.3 |
| Rfree (high resolution shell) | 20.9 |
| Total no. of nonhydrogen atoms | |
| Protein atoms (SH3) | 922 |
| Water molecules | 95 |
| RGT peptide | 1 |
| R.m.s. deviations¶ | |
| Bond length, Å | 0.007 |
| Bond angle, ° | 1.025 |
| Main chain B-factors, Å2 | 2.600 |
| Side chain B-factors, Å2 | 3.933 |
| Wilson B-factor, Å2 | 9.5 |
| Average B-factor, Å2 | |
| Protein atoms | 13.5 |
| Solvent atoms | 27.3 |
| RGT atoms | 67.0 |
| Ramachandran statistics, % | |
| Most favored region | 95.7 |
| Allowed regions | 4.3 |
Beamline designations refer to the Shanghai Synchrotron Radiation Facility, Shanghai, People's Republic of China.
Rsym = Σ(I − <I>)2/ΣI2.
Overall, high resolution shell in parentheses.
High resolution shell: 2.080-2.000 Å.
Rfree calculated using 10% of total reflections omitted from refinement.
R.m.s. deviations report root mean square deviations from ideal bond lengths/angles and of B-factors between bonded atoms.38