Table 2.
Diffraction data and refinement statistics
| data collection | Lysozyme | MytuGCSPH | MytuGCSPH |
|---|---|---|---|
| beamline | CLS | CLS | rotating anode |
| wavelength [Å] | 0.92939 | 0.81836 | 1.5418 |
| space group | P43212 | C2 | C2 |
| a [Å] | 78.61 | 86.45 | 86.86 |
| b [Å] | 78.61 | 51.01 | 51.47 |
| c [Å] | 37.30 | 32.57 | 32.53 |
| beta [°] | 90 | 95.10 | 90 |
| resolution [Å] | 50 – 2.80 (2.87– 2.80) | 20 – 2.00 (2.05 – 2.00) | 20 – 1.75 (1.80 – 1.75) |
| reflections (unique) | 3,131 (156) | 9,647 (705) | 14,091 (1,067) |
| redundancy | 4.0 (3.9) | 3.1 (3.1) | 2.3 (1.4) |
| completeness [%] | 98.9 (99.6) | 98.8 (99.3) | 96.9 (97.7) |
| I/sigma | 12.7 (4.2) | 10.2 (3.3) | 23.8 (6.2) |
| Rsym | 0.105 (0.268) | 0.095 (0.385) | 0.027 (0.088) |
| Refinement | |||
| Rwork | 0.209 | 0.181 | 0.181 |
| Rfree | 0.278 | 0.253 | 0.220 |
| RMSD bonds [Å] | 0.012 | 0.016 | 0.008 |
| RMSD angles [°] | 1.37 | 1.59 | 1.19 |
| RMSD chirals [Å3] | 0.104 | 0.076 | 0.073 |
| Ramachandran plot | |||
| preferred | 119 (94.4%) | 129 (97.0%) | 121 (96.8%) |
| allowed | 7 (5.6%) | 3 (2.3%) | 4 (3.2%) |
| outliers | 0 (0%) | 1 (0.7%) | 0 (0%) |
| PDB ID code | n/a | 3IFT | 3HGB |
The benchmark data set for lysozyme was not fully refined and the structure not deposited.
(1) Numbers in parenthesis represent highest resolution shell of data.
(2) Rmerge = (|ΣIhkl −<I>|/(ΣIhkl), where the average intensity <I> is taken over all symmetry equivalent measurements and Ihkl is the measured intensity for any given reflection.
(3) I/σI is the mean reflection intensity divided by the estimated error.
(4) Rwork = ||Fo| − |Fc||/|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively.
(5) Rfree is equivalent to Rcryst but calculated for 5% of the reflections chosen at random and omitted from the refinement process.