Table 3. Comparison of CrystFEL indexing statistics for data collected from lysozyme microcrystals using SFX (Boutet et al., 2012 ▶), Flow-SSX (Stellato et al., 2014 ▶) and raster-scanning SSX (this work).
Values in parentheses are for the highest resolution shell.
| Type of experiment | SFX, 40fs pulses (Boutet et al., 2012 ▶) | SFX, 5fs pulses (Boutet et al., 2012 ▶) | Flow-SSX (Stellato et al., 2014 ▶) | Raster-scanning SSX, conservative micro | Raster-scanning SSX, conservative nano |
|---|---|---|---|---|---|
| PDB entry | 4et8 | 4et9 | 4o34 | 4wg1 | 4wg7 |
| Dose per crystal† (MGy) | 33 | 2.9 | 0.3 | 3.2 | 29.1 |
| Dose rate (MGys1) | 8.3 1014 | 5.8 1014 | 100 | 16 | 291 |
| Unit-cell parameters () | |||||
| a | 79.0 | 79.0 | 79.5 0.3 | 78.0 0.3 | 78.0 0.2 |
| b | 79.0 | 79.0 | 79.4 0.2 | 78.0 0.3 | 78.0 0.2 |
| c | 38.0 | 38.0 | 38.4 0.2 | 38.3 0.3 | 38.5 0.2 |
| Upper limit for irradiated volume‡ (m3) | 3 | 3 | 125 | 75 | 0.5 |
| Resolution () | 35.901.90 (2.001.90) | 35.901.90 (2.001.90) | 39.652.10 (n/a) | 501.95 (2.051.95) | 501.85 (1.951.85) |
| I/(I) | 7.4 (2.8) | 7.3 (3.1) | 8.1 (1.9) | 4.5 (2.4) | 8.4 (2.4) |
| R split § | 0.158 (n/a) | 0.159 (n/a) | 0.077 (0.540) | 0.172 (0.390) | 0.064 (0.375) |
| R merge(I) | n/a | n/a | n/a | 0.238 (0.541) | 0.090 (0.523) |
| R merge(F) | n/a | n/a | n/a | 0.146 (0.280) | 0.067 (0.221) |
| CC1/2 | n/a | n/a | 0.99 (0.90) | 0.99 (0.94) | 0.99 (0.98) |
| Wilson B (2) | 28 | 29 | 44 | 32 | 38 |
| R free | 0.229 | 0.227 | 0.230 | 0.264 | 0.245 |
| R work | 0.196 | 0.189 | 0.180 | 0.214 | 0.230 |
| R.m.s. deviations from ideal values | |||||
| Bond lengths () | 0.006 | 0.006 | 0.007 | 0.006 | 0.006 |
| Bond lengths () | 1.000 | 1.030 | 1.080 | 0.872 | 0.901 |
| No. of frames collected | 1.47 106 | 1.99 106 | 1.50 106 | 0.07 106 | 0.14 106 |
| Hit rate (%) | 4.5 | 2.0 | 11.2 | 9.9 | 41.9 |
| No. of indexed frames | 12247 | 10575 | 40233 | 5966 | 35446 |
| Indexing rate (%) | 18.4 | 26.4 | 24.0 | 86.9 | 79.3 |
| Overall indexing rate (%) | 0.83 | 0.53 | 2.67 | 8.60 | 33.23 |
†
As calculated using RADDOSE (Paithankar et al., 2009 ▶).
‡
Either the beam surface multiplied by the largest dimension of the crystals (if the beam is smaller than the crystals) or the crystal volume (if the beam is larger than the crystals).
§
As defined in White et al. (2012 ▶).
¶
As defined in Karplus Diederichs (2012 ▶).