Table 1. X-ray crystallographic data collection and refinement statistics.
| Data collection | HR1 redesign 1+Fabs 8ANC195 and PGT128* | HR1 redesign 9+Fabs 8ANC195 and PGT128* |
| X-ray source | SSRL 12-2 | APS 23ID-D |
| Wavelength (Å) | 0.980 | 1.033 |
| Space group | I23 | I23 |
| Unit cell parameters (Å) | a=b=c=262.0 | a=b=c=266.3 |
| Resolution (Å) | 50.0–6.90 (7.15–6.90)† | 50.0–6.30 (6.52–6.30)† |
| Observations | 96,139 | 104,666 |
| Unique reflections | 5,022 (496)† | 6,914 (685)† |
| Redundancy | 19.1 (20.3)† | 15.1 (15.7)† |
| Completeness (%) | 100.0 (100.0)† | 100.0 (100.0)† |
| 〈I/σI〉‡ | 15.5 (1.3)† | 17.9 (2.3)† |
| Rsym§ | 0.16 (4.21)† | 0.10 (2.09)† |
| Rpim§ | 0.05 (0.81)† | 0.04 (0.54)† |
| CC1/2§ | 0.83 (0.33)† | 0.88 (0.51)† |
| Refinement statistics | ||
| Resolution (Å) | 47.83–6.92 (7.61–6.92)† | 40.14–6.31 (6.79–6.31)† |
| Reflections (work) | 4,519 (1,135)† | 6,208 (1,236)† |
| Reflections (test) | 492 (109)† | 684 (139)† |
| Rcryst (%)|| | 28.4 | 28.1 |
| Rfree (%)¶ | 32.2 | 32.2 |
| Average B value (Å2) | 292 | 350 |
| Wilson B value (Å2) | 407 | 356 |
| Coordinate error (Å)# | 1.3 | 1.1 |
| R.m.s.d. from ideal geometry | ||
| Bond length (Å) | 0.004 | 0.004 |
| Bond angles (°) | 0.88 | 0.84 |
| Ramachandran statistics (%)** | ||
| Favoured | 95.2 | 95.1 |
| Outliers | 0.1 | 0.2 |
| PDB ID | 5JS9 | 5JSA |
R.m.s.d., root-mean-square deviation.
*One crystal was used for each data set.
†Numbers in parentheses refer to the highest-resolution shell.
‡Calculated as average (I)/average (σI).
§Rsym=ΣhklΣi|Ihkl,i−〈Ihkl〉|/ΣhklΣiIhkl,I, where Ihkl,i is the scaled intensity of the ith measurement of reflection h, k and l; 〈Ihkl〉 is the average intensity for that reflection; and n is the redundancy. Rpim is a redundancy-independent measure of the quality of intensity measurements. Rpim=Σhkl (1/(n−1))1/2 Σi|Ihkl,i−<Ihkl>|/Σhkl Σi Ihkl,I, where Ihkl,i is the scaled intensity of the ith measurement of reflection h, k and l; 〈Ihkl〉 is the average intensity for that reflection; and n is the redundancy. CC1/2=Pearson Correlation Coefficient between two random half datasets.
||Rcryst=Σhkl|Fo−Fc|/Σhkl|Fo| × 100.
¶Rfree was calculated as for Rcryst, but on a test set comprising 10% of the data excluded from refinement.
#Calculated by the Phenix refinement package using a maximum likelihood based method (ref. 58).
**Values calculated using MolProbity (http://molprobity.biochem.duke.edu/).