Table 2.
Irp3 native and NADP+ data collection and refinement statisticsa
| Native | NADP+ bound | |
|---|---|---|
| Data collectionb | ||
| Wavelength (Å) | 1.000034 | 0.97944 |
| Space group | P212121 | P212121 |
| Cell dimensions; a, b, c (Å) | 83.87, 93.90, 181.12 | 83.42, 93.82, 181.99 |
| Resolution (Å) | 76.11 - 1.85 (1.95 - 1.85) | 39.89 - 2.31 (2.43 - 2.31) |
| R sym c | 0.054 (0.395) | 0.087 (0.389) |
| Total observations | 465318 (67058) | 234222 (33388) |
| Total unique observations | 122197 (17701) | 63447 (9044) |
| Mean ((I) / sd(I)) | 12.4 (3.1) | 11.2 (3.2) |
| Completeness (%) | 99.8 (100.0) | 99.6 (98.5) |
| Redundancy | 3.8 (3.8) | 3.7 (3.7) |
| Refinement | ||
| Resolution (Å) | 40.97 - 1.85 (1.90 - 1.85) | 39.89 - 2.31 (2.37 - 2.31) |
| R cryst d | 19.6 (26.8) | 19.7 (25.8) |
| R free | 24.2 (32.8) | 26.0 (33.1) |
| Total unique observations | 115,840 | 60,174 |
| No. of non-hydrogen atoms | 10,938 | 11,156 |
| Protein | 10,397 | 10,854 |
| Ligand | 20 | 192 |
| Solvent | 23 | 0 |
| Water | 498 | 110 |
| rms deviation bonds (Å) | 0.02 | 0.015 |
| rms deviation angles (°) | 2.01 | 1.93 |
| Overall mean B-factor (Å2) | 28.3 | 28.7 |
| Ra machandran plot analysise | ||
| Favored region | 98.4 | 96.9 |
| Allowed region | 1.4 | 2.9 |
| Outlier region | 0.2 | 0.3 |
a
All data were collected at beamline 9-2 at the Stanford Synchrotron Radiation Lightsource. Values in parenthesis are for the highest resolution shells.
b
native data indexed with MOSFLM and scaled with Scala, NADP+ data indexed and scaled with XDS
c
Rsym = Σh |Ih - <I>|/Σh Ih, where Ih is the intensity of reflection h, and <I> is the mean intensity of all symmetry-related reflections
d
Rcryst = Σ ||Fo| - |Fc||/Σ |Fo|, Fo and Fc are observed and calculated structure factor amplitudes. Five percent of the relections were reserved for the calculation of Rfree.
e
Calculated with RAMPAGE