Table 2 Data collection and refinement statistics for EngBF fusion structures.
From: Structural analysis of biological targets by host:guest crystal lattice engineering
Structure | EngBF_DARPin_rot4 | EngBF_L1_B6:c-pep1 | EngBF_L1_G10:c-pep1 | EngBF_L1_D12:pep2 | EngBF_L2_3G124oc |
|---|---|---|---|---|---|
PDB-ID | 4QEP | 4QEV | 6QFK | 6SH9 | 6QFO |
Crystallisation | |||||
Precipitant | 24.1% MPD, 4.2% PEG 20,000 | 26.3% MPD, 2.6% PEG 20,000 | 26.3% MPD, 2.6% PEG 20,000 | 25.9% MPD, 2.8% PEG 20,000 | 25.2% MPD, 3.4% PEG 20,000 |
Salt | 200 mM NaCl, 10 mM MnCl2 | 200 mM NaCl, 10 mM MnCl2 | 200 mM NaCl, 10 mM MnCl2 | 200 mM NaCl, 10 mM MnCl2 | 200 mM NaCl, 10 mM MnCl2 |
Buffer | 0.1 M MES NaOH pH 6.1 | 0.1 M MES NaOH pH 6 | 0.1 M MES NaOH pH 6.6 | 0.1 M MES NaOH pH 6.1 | 0.1 M MES NaOH pH 6.9 |
Diffraction data | |||||
Resolution range (Å) | 46.28–2.6 (2.693–2.6) | 44.39–2.7 (2.797–2.7) | 46.33–2.0 (2.072–2.0) | 48–2.4 (2.486–2.4) | 46.47–2.3 (2.382–2.3) |
Space group | P65 | P65 | P65 | P65 | P65 |
Unit cell (Å) | 192.69, 192.69, 123.94 | 194.77, 194.77, 123.71 | 192.893 192.893 122.922 | 192.01 192.01 122.05 | 193.47, 193.47, 123.77 |
Total Reflections | 1675848 (170899) | 1284515 (130164) | 3662645 (373197) | 1041301 (102109) | 2499741 (257012) |
Unique reflections | 80365 (8021) | 73157 (7246) | 174930 (17445) | 99818 (9913) | 116670 (11634) |
Multiplicity | 20.9 (21.3) | 17.6 (18.0) | 20.9 (21.4) | 10.4 (10.3) | 21.4 (22.1) |
Completeness (%) | 99.91 (99.93) | 99.83 (99.83) | 99.98 (99.99) | 99.96 (99.96) | 99.91 (99.75) |
I/σ(I) | 16.78 (1.14) | 8.59 (0.80) | 13.46 (1.22) | 8.8 (0.93) | 14.40 (0.68) |
Mosaicity (°) | 0.074 | 0.052 | 0.052 | 0.081 | 0.050 |
Wilson B-factor (Å2) | 64.34 | 68.54 | 35.14 | 50.85 | 56.16 |
Rmerge | 0.1678 (3.185) | 0.3206 (2.944) | 0.2476 (2.835) | 0.2453 (2.553) | 0.1867 (3.992) |
Rmeas | 0.172 (3.263) | 0.3377 (3.03) | 0.2538 (2.903) | 0.258 (2.687) | 0.1912 (4.085) |
Rpim | 0.03753 (0.7063) | 0.08064 (0.7133) | 0.0554 (0.6249) | 0.07956 (0.8342) | 0.04115 (0.8669) |
CC1/2 | 0.999 (0.524) | 0.994 (0.37) | 0.998 (0.418) | 0.995 (0.28) | 0.999 (0.395) |
Refinement | |||||
Refl. for refinement | 80329 (8021) | 73127 (7243) | 174871 (17445) | 99801 (9912) | 116569 (11609) |
Refl. for Rfree | 4017 (401) | 3657 (362) | 8744 (873) | 4989 (496) | 5830 (581) |
R-work | 0.177 (0.2969) | 0.1778 (0.3118) | 0.1526 (0.2819) | 0.1633 (0.2967) | 0.1749 (0.3363) |
R-free | 0.215 (0.3375) | 0.2158 (0.3515) | 0.1741 (0.3000) | 0.1921 (0.3509) | 0.2058 (0.3363) |
RMS-bonds (Å) | 0.010 | 0.010 | 0.010 | 0.012 | 0.009 |
RMS-angles (°) | 1.23 | 1.26 | 1.10 | 1.75 | 1.12 |
Ramachandran plot (%) | |||||
Favoured | 94.92 | 95.06 | 96.24 | 96.13 | 96.14 |
Allowed | 4.63 | 4.57 | 3.34 | 3.64 | 3.71 |
Outliers | 0.45 | 0.37 | 0.15 | 0.22 | 0.15 |
Rotamer outliers (%) | 4.48 | 4.98 | 1.52 | 2.62 | 3.28 |
Clashscore | 3.61 | 3.36 | 1.30 | 1.81 | 1.53 |
Average B-factor (Å2) | 89.26 | 71.92 | 46.46 | 60.97 | 73.26 |
Non-hydrogen atoms | 10896 | 10968 | 12243 | 11359 | 11376 |
Protein | 10299 | 10441 | 10525 | 10414 | 10331 |
Ligand | 24 | 28 | 80 | 24 | 24 |
Water | 573 | 499 | 1638 | 921 | 1013 |
