Skip to main content
. 2015 Nov 17;112(48):14858–14863. doi: 10.1073/pnas.1515354112

Table S1.

Crystallographic data and statistics

Data collection VACV-C7 Se peak VACV-C7 native MYXV-M64
Beamline 19-ID, APS 19-ID, APS 19-ID, APS
Wavelength, Å 0.97948 0.97948 0.97921
Space group P213 P213 P212121
Cell parameters a, b, c, Å 100.5, 100.5, 100.5 100.7, 100.7, 100.7 51.8, 70.9, 115.4
Resolution, Å 50.0–2.5 (2.59–2.50) 50.0–2.0 (2.07–2.0) 50.0–2.5 (2.54–2.50)
Total reflections 257,049 458,131 141,699
Unique reflections 11,974 (1,122) 22,967 (1,987) 15,289 (739)
Redundancy 21.5 (5.4) 19.9 (3.4) 9.3 (8.2)
Completeness, % 99.4 (93.7) 98.7 (86.6) 100 (99.9)
I/σ 62.8 (1.25) 50.8 (1.8) 22.6 (2.5)
Rsym, % 9.3 (78.0) 6.8 (54.5) 12.7 (82.0)
Refinement statistics
 Resolution range used, Å 45.0–2.00 (2.09–2.00) 44.75–2.50 (2.65–2.50)
 No. reflections used 22,941 (2,437) 15,168 (2,314)
Rwork/Rfree 15.3/18.2 20.7/23.2
 Rmsd bond lengths, Å 0.020 0.003
 Rmsd bond angles, ° 1.656 0.699
Number of atoms per average B, Å2
 Protein 1,267 (37.1) 2,479 (57.6)
 Ligand 12 (74.7) 8 (82.0)
 Water 160 (47.6) 52 (50.8)
Ramachandran values
 Preferred regions, % 97.3 97.6
 Allowed regions, % 2.7 2.4

Values in parentheses are for the highest-resolution shell. Rsym = Σ |IobsIavg|/Σ Iavg; Rwork = Σ|| Fobs | − |Fcalc||/Σ Fobs. Rfree was calculated using 5% of data.