Table 2. Merging statistics for L-cysteine data obtained on Diamond Light Source beamline I19-1.
Crystal parameters | |
Space group | P212121 |
Unit-cell parameters (Å) | a = 5.4278 (9), b = 8.1444 (13), c = 12.0391 (21) |
V (Å3) | 532.2007 (955) |
Formula | C3H7NO2S |
Data statistics | |
Resolution range (Å) | 6.74–0.58 (0.63–0.58) |
No. of unique reflections | 1552 (263) |
Multiplicity | 7.6 (3.7) |
R merge | 0.033 (0.068) |
R meas | 0.035 (0.078) |
R p.i.m. | 0.011 (0.036) |
Completeness (%) | 95.0 (83.3) |
〈I/σ(I)〉 | 28.5 (13.5) |
CC1/2 | 1.000 (0.992) |
Refinement | |
R[F 2 > 2σ(F 2)] | 0.0304 |
R (all data) | 0.0312 |
wR(F 2) (all data) | 0.0887 |
Goodness-of-fit (F 2) | 1.103 |
Flack parameter | 0.05 (3) |
No. of reflections | 7388 |
No. of parameters | 66 |
No. of restraints | 0 |