Table 1. Data collection and refinement statistics.
| Beamline | SACLA BL3 | SPring-8 BL26B1 |
|---|---|---|
| Data collection | ||
| Beam energy* or photon flux | ~200 μJ/pulse | 5 × 1010 phs/s |
| Absorbed dose (MGy)# | ~6 | 0.015 |
| Detector | octal multiport CCD | RAXIS-V |
| Temperature (K) | 298 (in chamber) | 100–110 |
| Space group | P43212 | P43212 |
| Cell dimension (Å) | a = b = 68.5, c = 108.6 | a = b = 67.577, c = 107.140 |
| Unit cell volume (Å3) | 509,578.4 | 489,271.0 |
| X-ray wavelength (Å) | 0.95 | 0.80 |
| Resolution limit (Å) | 27.2–1.20 (1.23–1.20) | 50.0–0.98 (1.00–0.98) |
| Number of collected images | 362,074 | 180 |
| Number of hits | 158,777 | — |
| Number of indexed lattices | 141,735 | — |
| Number of used lattices (or crystals) | 82,074 | 1 |
| Total reflections | 97,358,594 | 2,364,635 |
| Number of unique reflections | 81,343 | 141,389 |
| Redundancy | 1,196.9 (419.5) | 10.7 (10.3) |
| Completeness (%) | 100 (100) | 99.5 (99.2) |
| <I/σ(I)>‡ | 13.4 (1.26) | 58.41 (6.47) |
| Rsplit† (%) | 4.61 (87.84) | n/a |
| Rmerge†† (%) | n/a | 7.6 (48.9) |
| CC1/2 | 0.997 (0.474) | 0.999 (0.923) |
| Refinement | ||
| Number of molecules in ASU | ||
| Protein | 1 | 1 |
| Ca ion | 2 | 2 |
| NO3 ion | 1 | 1 |
| Glycerol | — | 2 |
| H2O | 219 | 468 |
| Resolution (Å) | 27.2–1.20 | 16.9–0.98 |
| Unique reflections | 81,247 | 141,318 |
| Rwork/Rfree (%) | 11.3/12.9 | 10.0/11.4 |
| Average B factor whole (Å2) | 19.90 | 9.40 |
| Protein main chain | 16.21 | 7.68 |
| Protein side chain | 21.34 | 10.06 |
| Ca ion | 18.94 | 8.76 |
| NO3 ion | 32.97 | 15.95 |
| Glycerol | n/a | 16.15 |
| H2O | 37.76 | 27.09 |
| r.m.s.d bond (Å) | 0.009 | 0.006 |
| r.m.s.d angle (°) | 0.873 | 0.967 |
Values in parenthesis are for the highest resolution shell.
*XFEL beam energy calculated from the reflectivity or the transmittance of the components between the beam monitor and the sample position (attenuator, KB mirrors, Be windows and air path).
#As calculated by Raddose-3D.
‡Note that σ(I) estimation method was different for CrystFEL and HKL2000 and they cannot be compared.
†
.
††
where Ii(hkl) is the ith observation of reflection hkl and <I(hkl)> is the weighted average intensity for all observations, i, of reflection hkl.