Table 1. X-ray data-collection statistics.
Values in parentheses are for the highest resolution shell. HBA, para-hydroxybenzaldehyde; MPH, para-methoxyphenol; PMP, para-methylphenol; TNP, trinitrophenol; RED, reduced; MSH, hydride–Meisenheimer complex.
| Native SYE4 | HBA–SYE4 | MPH–SYE4 | PMP–SYE4 | TNP–SYE4 | RED–SYE4 | MSH–SYE4 | |
|---|---|---|---|---|---|---|---|
| Source | SLS X06SA | DESY/EMBL X13 | DESY/EMBL X11 | DESY/EMBL X11 | DESY/EMBL X11 | DESY/EMBL X11 | DESY/EMBL X11 |
| Detector | Pilatus-6M | MAR 165 | MAR 165 | MAR 555 | MAR 555 | MAR 555 | MAR 555 |
| Temperature (K) | 100 | 100 | 100 | 100 | 100 | 100 | 100 |
| Wavelength (Å) | 0.8500 | 0.8076 | 0.8148 | 0.8148 | 0.8148 | 0.8148 | 0.8148 |
| Frame oscillation† (°) | 0.250 | 0.350/0.750 | 0.500/1.000 | 0.500 | 0.500 | 0.500 | 0.500 |
| Data-processing software | XDS/XSCALE | XDS/XSCALE | XDS/XSCALE | XDS/XSCALE | XDS/XSCALE | XDS/XSCALE | XDS/XSCALE |
| Nominal resolution range (Å) | 50.00–1.10 | 20.00–1.30 | 20.00–1.50 | 25.00–1.65 | 25.00–1.60 | 25.00–1.45 | 25.00–1.55 |
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 |
| PM twinning‡ | Y | Y | Y | Y | Y | Y | N |
| Unit-cell parameters (Å) | |||||||
| a | 52.23 | 52.09 | 52.18 | 52.26 | 52.18 | 52.22 | 50.43 |
| b | 54.81 | 54.66 | 54.83 | 54.79 | 54.77 | 54.78 | 54.47 |
| c | 103.55 | 103.75 | 103.48 | 103.67 | 103.50 | 103.23 | 105.27 |
| VM (Å3 Da−1) | 1.90 | 1.89 | 1.89 | 1.90 | 1.89 | 1.89 | 1.85 |
| Apparent mosaicity (°) | 0.193 | 0.085 | 0.168 | 0.195 | 0.235 | 0.230 | 0.207 |
| Unique reflections | 120389 | 71571 | 47629 | 42707 | 39489 | 52643 | 42455 |
| Multiplicity | 4.5 | 5.3 | 5.2 | 4.5 | 6.9 | 7.2 | 5.4 |
| Completeness (%) | 99.4 (99.8) | 97.3 (95.5) | 98.5 (98.9) | 97.1 (95.4) | 98.9 (96.8) | 98.8 (98.2) | 99.3 (95.9) |
| Rmeas§ (%) | 4.6 (34.2) | 11.8 (48.8) | 8.0 (43.4) | 7.0 (54.0) | 7.1 (49.4) | 6.3 (58.5) | 8.8 (60.8) |
| Average I/σ(I) | 18.3 (4.9) | 9.7 (3.8) | 18.4 (3.6) | 21.8 (2.7) | 24.6 (3.8) | 29.1 (4.1) | 19.9 (3.0) |
When more than two values are given, the first refers to the high-resolution pass and the second to the low-resolution pass; the latter was required owing to detector overloading.
The twin operator is k, h, −l; this transforms the orthorhombic crystal symmetry to the P422 tetragonal lattice symmetry.
R
meas = 
, where N is the multiplicity, Ii(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the average value over multiple measurements. R
meas values are from diffraction data untreated for twinning.