Table 1.

Data collection and refinement statistics for the R_{236_PA} structure

Data collection
Space Group	P321
Cell Dimensions
a, b, c (Å)	121.076, 121.076, 155.235
α, β, γ (°)	90, 90, 120
Resolution (Å)a	30 − 2.60 (2.69 − 2.60)
Rmerge(%)a,b	9.7 (57.9)
Average (I/sigma)	9.7
Completeness (%)a	99.9 (99.8)
Total Reflections	787,608
Unique reflections	41,498
Redundancya	19.0 (15.3)
Refinement
Resolution (Å)	30 − 2.60
Sigma cutoff (σ)	0
Reflections	40,109
Rfactor/Rfree	0.209/0.254
Total number waters	354
RMS deviations
Bonds (Å)	0.008
Angles (°)	1.58

^aValues in parentheses are for the highest resolution shell

^b ${\text{R}}_{\text{merge}}=\frac{\text{∑}_{\mathrm{hkl}}\text{∑}_i\left|{\text{I}}_{\text{i}}(\text{hkl})-<\text{I}(\text{hkl})>\right|}{\text{∑}_{khl}\text{∑}_i{\text{I}}_{\text{hkl}}}$