TABLE 1.
Crystal sample | mAOX3 |
---|---|
Beamline (ESRF) | ID14-1 |
Wavelength (Å) | 0.934 |
Unit cell parameters (Å, °) | a = 90.9, b = 135.3, c = 147.4 |
α = 78.2, β = 77.7, γ = 89.9 | |
Space group | P1 |
Number of molecules in the AU | 4 |
Matthews coefficient (Å3/Da) | 3.23 |
Solvent content (%) | 61.5 |
Resolution limits (Å) | 49.9-2.9 |
No. of observations | 219,268 (20,892) |
No. of unique observations | 133,319 (16,784) |
Multiplicity | 1.6 (1.2) |
Completeness (%) | 89.8 (77.3) |
Rpim (%) | 5.6 (13.9) |
Rsym (%) | 5.7 (33.8) |
I/σ (I) | 9.6 (3.6) |
CC1/2 outer shell (no. pairs) (24) | 0.911 (n = 1214 pairs) |
Rfree (%) | 27.02 |
Rfactor (%) | 24.37 |
Number of water molecules | 654 |
Average B factor for all atoms (Å2) | 42.7 |
Root mean square deviation from ideal geometry | |
Bond lengths (Å) | 0.013 |
Bond angles (°) | 1.21 |