Crystallographic data processing and refinement statistics
Data collected . | Value . |
|---|---|
| Wavelength, nm [Å] | 0.15418 [1.5418] |
| Space group | P21212 |
| Cell dimensions [Å] | a = 11.406 [114.06]; b = 4.529 [45.29]; c = 7.513 [75.13] |
| Resolution range, nm* [Å] | 2.00-0.24 [20-2.4] (0.252-0.240 [2.52-2.40]) |
| Measured reflections | 50 335 |
| Unique reflections | 15 739 |
| Average I/σ (I) | 6.6 (2.1) |
| Completeness (%) | 99.3 (97.4) |
| Rsym, %† | 7.9 (34.8) |
| Refinement statistics | |
| Resolution range used in refinement, nm [Å] | 1.0-0.24 [10-2.4] |
| R factor, %‡ | 22.3 |
| Rfree, %§ | 27.6 |
| No. of heavy atoms | |
| Molecule A (residues: 2-183) | 1 412 |
| Molecule B (residues: 0-98, 108-129, 138-183) | 1 309 |
| Water molecules | 177 |
| Glycerol (2), SO42- (2), Cl- (1) | 23 |
| Average B factor, nm2 [Å2] | |
| Molecule A | 0.443 [44.3] |
| Molecule B | 0.509 [50.9] |
| Solvent | 0.513 [51.3] |
| Ramachandran plot | |
| No. residues in most favored | 252 |
| No. residues in additional allowed | 33 |
| No. residues in generously allowed | 1 |
| No. residues in disallowed | 0 |
| rms deviations from ideal | |
| Bond lengths, nm [Å] | 0.0006 [0.006] |
| Bond angles, degree | 1.50 |
Data collected . | Value . |
|---|---|
| Wavelength, nm [Å] | 0.15418 [1.5418] |
| Space group | P21212 |
| Cell dimensions [Å] | a = 11.406 [114.06]; b = 4.529 [45.29]; c = 7.513 [75.13] |
| Resolution range, nm* [Å] | 2.00-0.24 [20-2.4] (0.252-0.240 [2.52-2.40]) |
| Measured reflections | 50 335 |
| Unique reflections | 15 739 |
| Average I/σ (I) | 6.6 (2.1) |
| Completeness (%) | 99.3 (97.4) |
| Rsym, %† | 7.9 (34.8) |
| Refinement statistics | |
| Resolution range used in refinement, nm [Å] | 1.0-0.24 [10-2.4] |
| R factor, %‡ | 22.3 |
| Rfree, %§ | 27.6 |
| No. of heavy atoms | |
| Molecule A (residues: 2-183) | 1 412 |
| Molecule B (residues: 0-98, 108-129, 138-183) | 1 309 |
| Water molecules | 177 |
| Glycerol (2), SO42- (2), Cl- (1) | 23 |
| Average B factor, nm2 [Å2] | |
| Molecule A | 0.443 [44.3] |
| Molecule B | 0.509 [50.9] |
| Solvent | 0.513 [51.3] |
| Ramachandran plot | |
| No. residues in most favored | 252 |
| No. residues in additional allowed | 33 |
| No. residues in generously allowed | 1 |
| No. residues in disallowed | 0 |
| rms deviations from ideal | |
| Bond lengths, nm [Å] | 0.0006 [0.006] |
| Bond angles, degree | 1.50 |
Values in parentheses refer to the highest resolution shell.
Rsym = Σi|Ihi - 〈Ihi 〉 |/Σi|Ihi|, where h specifies unique reflection indices, and i indicates symmetry equivalent observations of h.
R factor = Σ||Fobs| - |Fcalc||/|Fobs|, where |Fobs| and |Fcalc| are the observed and calculated structure factor amplitudes, respectively.
Rfree is the same as R factor, but for a 5% subset of all reflections.