Table I.
Data and Structure Quality
| H135D-3Zn | H135D-2ZnMg | H135E-2ZnMg | |
|---|---|---|---|
| Wavelength (Å) | 1.28224 | 1.28690 | 0.93300 |
| Space group | P21212 | P21212 | P21212 |
| Unit cell (Å) | |||
| a | 70.11 | 70.32 | 70.42 |
| b | 173.32 | 173.02 | 173.19 |
| c | 55.19 | 54.97 | 55.44 |
| Data | |||
| Resolution[Å] | 46.57-1.69 | 46.37-1.78 | 46.57-1.99 |
| Rpim | 0.050 | 0.055 | 0.055 |
| Mean((I)/sd(I)) | 15.2 | 10.7 | 10.8 |
| Completeness | 99.6 | 98.9 | 99.8 |
| Multiplicity | 7.1 | 7.0 | 3.6 |
| Refinement | |||
| No. reflections (free) | 118325 (1861) | 108122 (3578) | 80983 (1746) |
| R-factors before TLS refinement | |||
| Rwork/% | 15.59 | 17.40 | 16.67 |
| Rfree /% | 18.75 | 21.50 | 20.01 |
| Final R-factors | |||
| Rwork/% | 13.97 | 15.94 | 16.06 |
| Rfree /% | 17.03 | 19.89 | 20.43 |
| Final structure | |||
| Total no. | |||
| Atoms | 6219 | 5839 | 5906 |
| Waters | 971 | 589 | 654 |
| Metals | 6 | 8 | 8 |
| Deviation from ideal values | |||
| Bonds/Å | 0.008 | 0.006 | 0.006 |
| Angles/° | 1.147 | 1.021 | 1.003 |
| Dihedrals/° | 16.944 | 16.693 | 17.150 |
| Ramachandran plot areas, residues in | |||
| Preferred (%) | 655 (95.0) | 654 (95.0) | 653 (94.9) |
| Allowed (%) | 20 (2.9) | 24 (3.5) | 23 (3.3) |
| Outliers (%) | 13 (1.9) | 10 (1.5) | 12 (1.7) |
The free set of reflections was excluded from the refinement to monitor it. For definitions of the R-factors and Rpim, see Ref. 32.