Table 1. Data-collection and processing statistics.
Values in parentheses are for the highest resolution shell.
Beamline | 14.1, BESSY |
Wavelength (Å) | 0.918 |
Rotation range per image (°) | 0.5 |
Total rotation range (°) | 120 |
Resolution range (Å) | 50–3.2 (3.3–3.2) |
Space group | P212121 |
Unit-cell parameters (Å) | a = 47.85, b = 97.56, c = 276.07 |
Total No. of measured reflections | 107249 |
Unique reflections | 21875 |
Multiplicity | 4.9 |
Mean I/σ(I) | 10.02 (1.98) |
Completeness (%) | 98.3 (99.7) |
Rmeas†‡ (%) | 17.0 (78.7) |
Rmrgd-F†§ (%) | 24.1 (97.2) |
Molecules per asymmetric unit | 1¶ |
Matthews coefficient (Å3 Da−1) | 3.34¶ |
Solvent content (%) | 63.2¶ |
R meas and R mrgd-F are quality measures of the individual intensity observations and the reduced structure-factor amplitudes, respectively (Diederichs & Karplus, 1997 ▶).
R
meas is defined as
.
R
mrgd-F is defined as
(Diederichs & Karplus, 1997 ▶).
For the most probable solution according to statistical sampling (Kantardjieff & Rupp, 2003 ▶).