Table 1.
Data collection, phasing and refinement statistics
| Formaldehyde inactivated | Non-inactivated particles | |||||
|---|---|---|---|---|---|---|
|
| ||||||
| Mature virus | Mature virus | Empty particle | Empty particle | Mature virus | Empty particle | |
| Data collection | ||||||
| Temperature (K) | 293 | 293 | 293 | 100 | 293 | 293 |
| No. crystals (positions) | 45 (94) | 76(98) | 17(39) | 3(3) | 45(50) | 41(55) |
| Wavelength ( Å ) | 0.9686 | 0.96860 | 0.96860 | 0.9750 | 0.9686 | 0.9686 |
| Space group | R32 | I23 | P4232 | P4232 | I23 | P4232 |
| Cell dimensions | ||||||
| a, b, c (Å) | a=b=330.0, c=748.4 | a=b=c=600.1 | a=b=c=354.9 | a=b=c=353.1 | a=b=c=599.8 | a=b=c=355.9 |
| Resolution (Å) | 50.0–2.30 (2.38–2.30) | 50.0–2.60 (2.69–2.60) | 50.0–3.80 (3.94–3.80) | 50.0–2.88 (2.98–2.88) | 50.0–3.00 (3.11–3.00) | 50.0–4.00 (4.14–4.00) |
| Unique reflections | 405370(10180) | 918888(40599) | 69774(6944) | 167672(16211) | 612286(59348) | 64534(6338) |
| R merge | 0.377 | 0.576 | 0.437 | 0.382 | 0.680 | 0.386 |
| I / σI | 1.9(0.5) | 1.3(0.3) | 2.1(0.5) | 6.0(1.2) | 1.2(0.5) | 1.9(0.7) |
| Completeness (%) | 59.1(14.9) | 84.8(37.6) | 92.6(93.8) | 99.6(97.7) | 86.8(84.5) | 99.2(99.4) |
| Redundancy | 2.2(1.1) | 2.9(1.7) | 3.1(3.2) | 23.5(20.1) | 2.4(2.2) | 6.0(6.0) |
| Refinement | ||||||
| Resolution (Å) | 50.0 – 2.30 | 50.0 – 2.60 | 50.0 – 3.80 | 50.0 – 2.88 | 50.0 – 3.00 | 50.0 – 4.00 |
| No. reflections | 389853/3978 | 868691/8680 | 67198/675 | 167479/1685 | 597914/6030 | 63598/641 |
| Rwork /Rfree* | 0.217/0.226 | 0.236/0.240 | 0.257/0.284 | 0.227/0.234 | 0.272/0.283 | 0.272/0.278 |
| No. atoms | ||||||
| Protein | 6508 | 6508 | 5397 | 5397 | 6508 | 5397 |
| Water/other | 220 | 330 | 69 | 21 | ||
| B-factors | ||||||
| Main chain | 23 | 25 | 111 | 64 | 22 | 109 |
| Other atoms | 25 | 28 | 112 | 65 | 23 | 110 |
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.011 | 0.011 | 0.009 | 0.011 | 0.009 | 0.011 |
| Bond angles (°) | 1.7 | 1.6 | 1.5 | 1.6 | 1.5 | 1.6 |
*
Note that the Rfree is of limited significance owing to the considerable non-crystallographic symmetry.