Table 1. Data collection and refinement statistics for UV-irradiated, H2O2-soaked, and native 4C6 Fab crystals.
| Data set
|
|||||||
|---|---|---|---|---|---|---|---|
| A UV-irradiated | B UV-irradiated | C Native | D UV-irradiated | E* Native | F H2O2-soaked | G Native | |
| Crystal no. | 1 | 1 | 2 | 3 | 4 | 5 | 6 |
| Space group | P41212 | P41212 | P41212 | P41212 | P41212 | P41212 | P41212 |
| Unit cell, Å | a = b = 64.1 c = 266.0 | a = b = 64.1 c = 266.3 | a = b = 64.1 c = 266.3 | a = b = 63.9 c = 265.7 | a = b = 64.1 c = 265.6 | a = b = 64.4 c = 267.0 | a = b = 64.2 c = 266.5 |
| Resolution, ņ | 50.0-2.50 (2.54-2.50) | 50.0-1.75 (1.78-1.75) | 50.0-1.40 (1.42-1.40) | 50.0-1.88 (1.92-1.88) | 50.0-1.30 (1.32-1.30) | 50.0-1.48 (1.52-1.48) | 50.0-1.40 (1.43-1.40) |
| Beamline | In-house | SSRL 11-1 | SSRL 9-1 | SSRL 11-1 | ALS 5.0.2 | SSRL 9-1 | APS 19-ID |
| No. of unique reflections | 18,691 | 57,518 | 111,974 | 42,866 | 117,957 | 92,687 | 104,925 |
| Redundancy | 3.6 | 6.3 | 4.6 | 5.1 | 3.9 | 3.8 | 7.2 |
| Average I/σ(I)† | 12.3 (2.0) | 31.7 (2.9) | 38.7 (2.4) | 22.6 (1.4) | 26.3 (1.5) | 29.6 (1.4) | 31.4 (2.4) |
| Completeness, %† | 92.0 (90.9) | 99.8 (99.9) | 99.7 (99.4) | 90.7 (72.4) | 86.0 (69.6) | 97.8 (98.8) | 93.4 (90.7) |
| Rsym‡ | 0.091 | 0.062 | 0.044 | 0.080 | 0.041 | 0.070 | 0.079 |
| No. of protein atoms | 3,382 | 3,382 | 3,380 | 3,382 | 3,380 | 3,381 | 3,380 |
| No. of solvent molecules | 242 | 427 | 429 | 341 | 577 | 625 | 474 |
| Rcryst§ | 0.192 | 0.194 | 0.166 | 0.206 | 0.158 | 0.175 | 0.161 |
| Rfree¶ | 0.247 | 0.251 | 0.210 | 0.283 | 0.208 | 0.245 | 0.212 |
| Average B values, Å2 | 30.0 | 31.0 | 22.7 | 34.5 | 20.6 | 24.9 | 22.6 |
| rmsd bond lengths, Å | 0.012 | 0.008 | 0.011 | 0.006 | 0.013 | 0.012 | 0.013 |
| rmsd bond angles, ° | 1.6 | 2.1 | 2.2 | 1.9 | 2.3 | 2.2 | 2.3 |
ALS, Advanced Light Source; APS, Advanced Photon Source; rmsd, rms deviation.
*
The data statistics for published data set E (5) are shown here for comparison.
†
Parentheses denote outer-shell statistics.
‡
Rsym = ΣhΣi|Ii(h) - 〈I(h)〉|/ ΣhΣi Ii(h), where 〈I(h)〉 is the average intensity of i symmetry-related observations of reflections with Bragg index h.
§
Rcryst = Σhkl|Fo - Fc/Σhkl∥Fo|, where Fo and Fo are the observed and calculated structure factors.
¶
Rfree was calculated as for Rcryst, but on 5% of data excluded before refinement.