Table 1. Crystallization, data collection and structure solution.
| Crystal (PDB entries) | N14C3 (5l9d, 5l88) | N14A3 (5lgh, 5l7x) |
|---|---|---|
| Stock solution | 10 mg ml−1 N14 Fab in 20 mM HEPES pH 7.5, 150 mM NaCl | |
| Crystallization conditions | 30% PEG 1K, 0.2 M KF pH 5.8 | 30% PEG 1K, 0.2 M NH4F pH 5.5 |
| ESRF ID29 wavelength (Å) | 1.0000 | 1.0000 |
| ESRF data identification | lat-N14_615_C3_w1_run1 | lat-N14_615_A3_w1_run2 |
| Space group (No.) | P212121 (19) | P212121 (19) |
| Unit-cell parameters† (Å) | a = 67.78 (9), b = 69.25 (8), c = 87.80 (9) | a = 72.20 (3), b = 67.49 (5), c = 88.94 (6) (5lgh) |
| Non-isomorphous setting | N/A | a = 67.49 (5), b = 72.20 (3), c = 88.94 (6) (5l7x) |
| Unit-cell volume† (Å3) | 412113 (1401) | 433385 (797) |
| Solvent fraction | 0.439 | 0.466 |
| V M (Å3 Da−1) | 2.19 | 2.31 |
| Wilson B factor (Å2) | 36.6 | 40.0 |
| Resolution‡ (Å) | 48.44–1.88 (1.95–1.88) | 44.47–1.86 (1.93–1.86) |
| Completeness‡ (%) | 99.4 (97.7) | 98.6 (91.3) |
| Observed reflections‡ | 154121 (10340) | 142315 (9822) |
| Average redundancy‡ | 4.5 (3.2) | 3.9 (3.0) |
| 〈I/σ(I)〉‡ | 10.0 (1.4) | 8.8 (1.0) |
| R meas ‡ § (%) | 9.1 (91.4) | 9.5 (114.3) |
| R merge ‡ ¶ (%) | 7.6 (80.4) | 7.4 (93.4) |
| CC1/2 ‡ †† (%) | 99.8 (68.8) | 99.8 (46.6) |
| BALBES results | ||
| Q-score | 0.814 | 0.815 |
| R free | 0.297 | 0.298 |
| R | 0.337 | 0.339 |
| ΔR free | 0.152 | 0.170 |
†
Values in parentheses are estimated standard uncertainties of the last significant digit(s).
‡
Values in parentheses are for the highest resolution shell.
§
R
meas = 
, where I
i(hkl) is the ith of N(hkl) observations of reflection hkl and 〈I(hkl)〉 is the weighted average intensity for all observations of reflection hkl without symmetry merging.
¶
R
merge = 
, where I
i(hkl) is the ith observation of reflection hkl and 〈I(hkl)〉 is the weighted average intensity for all symmetry-merged (unique) observations of reflection hkl.
††
CC1/2 is Pearson’s correlation coefficient between two randomly assigned data sets each derived by averaging half of the observations for a given reflection.