Table 2. Data-collection and processing statistics.
Crystal system | Trigonal |
Space group | P3121 or P3221 |
Unit-cell parameters (Å) | a = 85.64, c = 292.74 |
Matthews coefficient† (Å3 Da−1) | 1.67–6.25 |
Corresponding solvent content† (%) | 26–80 |
Possible No. of molecules per asymmetric unit† | 4–15 |
Diffraction source | ESRF ID14-4 |
Wavelength (Å) | 1.27 |
Resolution range (Å) | 50.0–3.2 (3.28–3.2) |
No. of observed reflections | 463255 (19098) |
No. of unique reflections | 21342 (1368) |
Completeness (%) | 99.5 (96.6) |
Redundancy | 21.7 |
I/σ(I) | 20.56 (2.15) |
Rmrgd-F‡ (%) | 0.072 (0.893) |
Values were calculated using the Matthews Probability Calculator (Kantardjieff & Rupp, 2003 ▶; http://ruppweb.dyndns.org/mattprob/). More extreme values were excluded on the basis of their lower probability (below 0.0011).
R mrgd-F is the quality of the reduced structure-factor amplitudes according to Diederichs & Karplus (1997 ▶): R mrgd-F = , where A I = I 1/2 if I ≥ 0 and A I = −I 1/2 if I < 0, I h,P = and Ih,Q = .