Table 1. Data collection and refinement statistics.
| Data collection | |||||||||||||||||
| Space group | P21 | ||||||||||||||||
| Cell dimensions | |||||||||||||||||
| a, b, c (Å) | 80.9, 130.8, 107.0 | ||||||||||||||||
| α, β, γ (°) | 90.0, 110.6, 90.0 | ||||||||||||||||
| Resolution (Å) | 50.0–2.10 (2.22–2.10)* | ||||||||||||||||
| Energy (eV) | 7,103 | 7,108 | 7,110 | 7,112 | 7,114 | 7,116 | 7,118 | 7,120 | 7,122 | 7,124 | 7,126 | 7,128 | 7,130 | 7,132 | 7,134 | 7,136 | 7,141 |
| Rmerge | 0.130 (0.275) | 0.120 (0.251) | 0.116 (0.236) | 0.112 (0.222) | 0.106 (0.208) | 0.102 (0.195) | 0.099 (0.181) | 0.096 (0.171) | 0.093 (0.163) | 0.091 (0.157) | 0.088 (0.148) | 0.087 (0.143) | 0.084 (0.133) | 0.082 (0.125) | 0.080 (0.122) | 0.140 (0.282) | 0.143 (0.295) |
| I/σI | 6.8 (4.6) | 7.2 (4.9) | 7.3 (5.1) | 7.6 (5.2) | 8.2 (5.6) | 8.4 (5.9) | 8.8 (6.2) | 8.8 (6.5) | 9.2 (6.7) | 9.2 (6.9) | 9.6 (7.3) | 10.0 (7.1) | 10.2 (7.8) | 10.5 (8.2) | 10.9 (8.5) | 6.2 (4.1) | 6.4 (4.1) |
| Unique reflections | 115,534 (16,704) | 115,667 (16,731) | 115,861 (16,771) | 116,006 (16,790) | 116,035 (16,799) | 116,194 (16,827) | 116,192 (16,832) | 116,335 (16,850) | 116,496 (16,881) | 116,523 (16,885) | 116,638 (16,914) | 116,609 (16,919) | 116,783 (16,943) | 116,761 (16,948) | 116,906 (16,968) | 117,562 (17,001) | 117,326 (17,021) |
| Completeness (%) | 96.3 (95.7) | 96.3 (95.7) | 96.3 (95.7) | 96.3 (95.7) | 96.3 (95.8) | 96.3 (95.8) | 96.3 (95.8) | 96.3 (95.8) | 96.3 (95.8) | 96.3 (95.8) | 96.3 (95.8) | 96.3 (95.9) | 96.3 (95.8) | 96.3 (95.8) | 96.2 (95.9) | 96.3 (95.5) | 96.3 (95.8) |
| Multiplicity | 3.5 | 3.5 | 3.5 | 3.5 | 3.5 | 3.5 | 3.5 | 3.5 | 3.5 | 3.5 | 3.5 | 3.5 | 3.5 | 3.5 | 3.4 | 3.5 | 3.5 |
| Anom. Compl. (%) | 87.1 (86.1) | 87.0 (86.2) | 87.1 (86.2) | 87.1 (86.3) | 87.0 (86.3) | 87.0 (86.2) | 86.9 (86.3) | 86.8 (86.3) | 86.7 (86.3) | 86.7 (86.4) | 86.6 (86.4) | 86.5 (86.5) | 86.4 (86.6) | 86.2 (86.6) | 86.3 (86.6) | 87.4 (85.9) | 87.1 (86.4) |
| Scale factor | 1.000 (1.000) | 1.002 (1.011) | 0.998 (1.008) | 1.000 (1.007) | 1.001 (1.011) | 1.003 (1.014) | 1.001 (1.013) | 0.998 (1.015) | 1.001 (1.016) | 0.999 (1.016) | 1.002 (1.015) | 1.001 (1.015) | 1.000 (1.016) | 1.001 (1.014) | 1.001 (1.012) | 0.998 (1.018) | 1.003 (0.992) |
| wt. R for scaling | 0.000 | 0.142 | 0.139 | 0.137 | 0.132 | 0.132 | 0.128 | 0.128 | 0.126 | 0.128 | 0.126 | 0.126 | 0.127 | 0.122 | 0.119 | 0.158 | 0.161 |
| Δano/σ(Δano) | 0.68 | 0.69 | 0.68 | 0.70 | 0.69 | 0.70 | 0.71 | 0.71 | 0.75 | 0.76 | 0.77 | 0.80 | 0.80 | 0.82 | 0.83 | 0.76 | 0.73 |
| Refinement | |||||||||||||||||
| Rwork | 0.1902 | ||||||||||||||||
| Rfree | 0.2264 | ||||||||||||||||
| R.m.s. deviations | |||||||||||||||||
| Bond lengths (Å) | 0.025 | ||||||||||||||||
| Bond angles (°) | 2.332 | ||||||||||||||||
Abbreviations: Anom. Compl., anomalous completeness; r.m.s., root-mean-squared.
*Highest resolution shell parenthesis. Bold entries represent the X-ray energies for the individual data sets (in unit of electron volts), which was the main parameter varied in the experiment.