Table 1. Data-reduction statistics.
Values in parentheses are for the highest resolution shell.
| Radiation type | X-ray | Neutron |
|---|---|---|
| Source and detector | Cu Kα, MAR345 | Institut Laue–Langevin, LADI-III |
| Wavelength (Å) | 1.54 | 3.25–4.1 |
| Settings or frames | 202 | 7 |
| Time per setting | 7 min | 8 h |
| Space group | P43212 | |
| Unit-cell parameters (Å) | a = b = 68.27, c = 108.34 | |
| Resolution range | 27.09–1.92 (2.02–1.92) | 43.81–2.30 (2.42–2.30) |
| Reflections, measured/unique | 150838/20131 (16912/2738) | 20063/7977 (2004/966) |
| Multiplicity | 7.5 (6.2) | 2.5 (2.1) |
| Completeness | 99.1 (94.5) | 70.8 (59.1) |
| Rmerge† | 0.069 (0.148) | 0.127 (0.197) |
| Rmeas‡ (all I+ and I−) | 0.076 (0.162) | 0.153 (0.246) |
| Rp.i.m.§ (all I+ and I−) | 0.027 (0.060) | 0.084 (0.142) |
| Mean I/σ(I) | 21.9 (16.4) | 7.0 (2.6) |
| Initial phasing Rwork/Rfree | 0.146/0.180 | 0.27/0.28 |
†
R
merge = 
, where I
i(hkl) is the intensity of the ith observation of reflection (hkl).
‡
Redundancy-independent merging statistic R
meas (also known as R
r.i.m.) = 
, where N is the redundancy of reflection hkl (Diederichs & Karplus, 1997 ▶; Weiss, 2001 ▶).
§
Precision-indicating merging statistic R
p.i.m. = 
(Weiss, 2001 ▶).