TABLE 1.
Data collection, phasing, and refinement statistics
| CsyB WT | CsyB I375F | CsyB I375W | |
|---|---|---|---|
| Unit cell parameter | |||
| Space group | P21 | P21 | P21 |
| a, b, c (Å) | 70.0, 104.8, 73.5 | 69.9, 104.8, 73.2 | 70.1, 104.6, 73.7 |
| β (°) | 114.4 | 114.3 | 114.4 |
| Resolution range (Å) | 50.00–1.71 (1.81–1.71) | 50.00–2.30 (2.44–2.30) | 50–2.00 (2.12–2.00) |
| Completeness (%) | 96.3 (95.3) | 99.5 (99.1) | 99.6 (99.1) |
| I/σI (%) | 17.3 (5.3) | 22.3 (5.5) | 13.6 (3.8) |
| Rmergea (%) | 5.2 (26.3) | 5.3 (26.8) | 7.7 (35.5) |
| Redundancy | 3.8 (3.9) | 3.8 (3.7) | 3.8 (3.7) |
| No. of observed reflections | 388,694 (62,153) | 161,189 (25,112) | 247,674 (38,739) |
| No. of unique reflections | 101,115 (16,084) | 42,426 (6,766) | 65,058 (10,375) |
| Refinement | |||
| Resolution (Å) | 39.5-1.71 | 41.2-2.30 | 41.2-2.00 |
| Overall Rwork (%) | 17.5 | 17.3 | 17.3 |
| Overall Rfree (%) | 19.9 | 22.3 | 20.4 |
| Total atoms | 6,523 | 6,139 | 6,476 |
| No. of protein atoms | 5,730 | 5,746 | 5,723 |
| No. of waters | 695 | 393 | 655 |
| No. of ligands | 96 | 96 | |
| Average B-factors (Å2) | |||
| Protein atoms | 22.8 | 32.3 | 17.5 |
| Waters | 32.9 | 33.9 | 26.3 |
| Ligands | 34.0 | 32.1 | |
| r.m.s.d.b from ideal | |||
| Bond length (Å) | 0.007 | 0.007 | 0.007 |
| Bond angles (°) | 1.150 | 1.038 | 1.068 |
a Rmerge = ΣhklΣi|Ii(hkl) − I(hkl)|/ΣhklΣiIi(hkl) where I(hkl) is the intensity of reflection hkl, Σhkl is the sum over all reflections, and Σi is the sum over i measurements of reflection hkl.
b Root mean square deviation.