Table 3.
Data processing and refinement statistics for TrpF-3 from J. denitrificans
| Data collection | |||
| Crystal | TrpF-3_Jden Ta peak | TrpF-3_Jden Ta inf | TrpF-3_Jden native |
| Space group | P212121 | P212121 | |
| Cell dimensions [Å] | a = 50.47, b = 65.41, c = 67.11 | a = 49.44 b = 64.31 c = 66.40 | |
| Temperature [K] | 100 | 100 | |
| Radiation source | APS 19-BM | APS 19-ID | |
| Wavelength [Å] | 1.2554 | 1.2559 | 0.9793 |
| Resolution [Å]* | 30.00–2.00(2.03–2.00) | 30.00–2.00(2.03–2.00) | 25.00–1.09(1.11–1.09) |
| Unique reflections | 15492 (746) | 15581 (757) | 88243 (4156) |
| Rmerge† | 0.085 (0.556) | 0.130 (above 1) | 0.066 (0.795) |
| <I>/<σI> | 16.7 (2.2) | 9.6 (0.9) | 32.3 (2.4) |
| Completeness [%] | 99.4 (100) | 99.2 (98.4) | 99.6 (95.7) |
| Redundancy | 4.7 (4.1) | 4.4 (3.3) | 9.6 (6.4) |
| Phasing (for resolution range 27.38–2.00 Å) | |||
| Phasing power (acentric/centric) | 1.39/1.09 | ||
| Phasing power (anomalous) | 3.55 | 1.94 | |
| FOM (acentric/centric) | 0.66/0.34 | ||
| Refinement | |||
| Resolution [Å] | 24.71–1.09 | ||
| Reflections work/test set | 86373/1782 | ||
| Rwork / Rfree‡ | 0.128/0.138 | ||
| No. of atoms protein/ligand/water | 1591/39/266 | ||
| Average B factor [Å2] protein/ligand/water | 13.2/20.2/29.8 | ||
| Rmsd | |||
| Bond lengths [Å] | 0.011 | ||
| Bond angles[°] | 1.514 | ||
| Ramachandran plot [%] | |||
| Favoured | 96.74 | ||
| Outliers | 0.5 | ||
| Molprobity score | 1.11 | ||
| Clashscore | 1.25 | ||
| PDB code | 4WUI |
*
Values in parentheses correspond to the highest resolution shell.
†
Rmerge = ΣhΣj|Ihj–<Ih>|/ΣhΣjIhj, where Ihj is the Intensity of observation j of reflection h.
‡
R = Σh|Fo|-|Fc|/Σh|Fo| for all reflections, where Fo and Fc are observed and calculated structure factors respectively. Rfree is calculated analogously for the test reflections, randomly selected and excluded from the refinement.