Table 1. Crystallographic statistics.
Values in parentheses are for the highest resolution shell.
| 2xph | 2xre (2iyc re-refined) | 2iyc | |
|---|---|---|---|
| Space group | P3121 | P3121 | P3121 |
| Unit-cell parameters (Å) | a = b = 71.17, c = 199.99 | a = b = 71.98, c = 200.64 | a = b = 71.98, c = 200.64 |
| Resolution (Å) | 45–2.40 (2.53–2.40) | 45–2.45 (2.51–2.45) | 54–2.45 (2.51–2.45) |
| No. of reflections recorded | 120621 (17892) | NR† | NR† |
| Unique reflections | 23808 (3415) | 21829 (1555) | 21832 (1557) |
| Completeness (%) | 99.8 (100.0) | 99.9 (100.0) | 100.0 (100.0) |
| Average multiplicity | 5.1 | 8.8 | 8.8 |
| 〈I/σ(I)〉 | 8.5 (2.5) | 19.0 (3.0) | 19.0 (3.0) |
| Wilson B factor (Å2) | 59.5 | 65.5 | 65.5 |
| Radiation source and beamline | ESRF ID29 | ESRF ID14-4 | ESRF ID14-4 |
| Wavelength (Å) | 0.977 | 0.979 | 0.979 |
| Residues | 418–644 | 418–644 | 419–644 |
| Water/glycerol/Co2+ | 70/6/1 | 67/10/1 | 90/0/0 |
| Rmerge‡ (%) | 9.0 (42.8) | 10.0 (43.0) | 10.0 (43.0) |
| Rwork§ (%) | 23.1 | 24.3 | 21.9 |
| Rfree¶ (%) | 31.3 | 32.5 | 26.7 |
| Average B factor for all atoms (Å) | 58.7 | 51.7 | 28.9 |
| Cruickshank DPI†† (Å) | 0.38 | 0.45 | 0.41 |
| Real-space R value‡‡ | 0.172 (0.071) | 0.183 (0.083) | 0.119 (0.036) |
| Real-space correlation coefficient‡‡ | 0.927 (0.063) | 0.912 (0.090) | 0.936 (0.042) |
| Significant regions‡‡ | |||
| Chain A | 18 outliers [8%] | 6 outliers [3%] | 0 outliers [0%] |
| Chain B | 20 outliers [9%] | 30 outliers [13%] | 2 outliers [1%] |
| Ramachandran plot§§ | |||
| Most favoured (%) | 91.6 | 92.5 | 96.9 |
| Additional allowed (%) | 8.0 | 7.5 | 2.2 |
| Outliers (%) | 0.4 | 0.0 | 0.9 |
| R.m.s.d. on ideal values¶¶ | |||
| Bond lengths (Å) | 0.02 | 0.01 | 0.02 |
| Bond angles (°) | 1.62 | 1.49 | 1.48 |
Not reported.
R
merge = 
, where Ii(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the mean value of Ii(hkl) for all i measurements.
R
work = 
, where F
obs is the observed structure factor and F
calc is the calculated structure factor.
R free is the same as R work except calculated with a subset (5%) of data that were excluded from refinement calculations.
Diffraction-component Precision Indicator (Cruickshank, 1999 ▶).
Calculated using the Electron Density Server (Kleywegt et al., 2004 ▶).
Chen et al. (2010 ▶).
Engh & Huber (1991 ▶).