Table 1 Data collection and refinement statistics*
From: In situ serial crystallography for rapid de novo membrane protein structure determination
Se-PepTSt (6FMR) | Se/S-LspA (6FMS) | Hg-BacA soaking SAD (6FMT) | Hg-BacA soaking SIRAS | BacA Native SIRAS (6FMV) | Hg-BacA Co-crystallization (6FMW) | W-PgpB (6FMX) | S-PepTSt (6FMY) | |
|---|---|---|---|---|---|---|---|---|
Data collection | ||||||||
Space group | C2221 | C2 | C222 | C222 | C222 | C222 | I222 | C2221 |
Cell dimensions | ||||||||
a, b, c (Å) | 103.7, 110.9, 110.4 | 112.8, 110.1, 86.0 | 112.6, 145.6, 40.3 | 112.6, 145.6, 40.3 | 113.4, 144.4, 40.4 | 114.1, 145.1, 40.0 | 68.8, 76.8, 98.9 | 101.2, 110.2, 111.5 |
α, β, γ (°) | 90, 90, 90 | 90, 97.1, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
Wavelength (Å) | 0.97854 | 0.97858 | 1.9 | 1.9 | 1.0 | 1.9 | 1.21371 | 2.0664 |
Resolution (Å) | 49.54–2.70 (2.77–2.70) | 46.27–3.00 (3.08–3.00) | 44.58–3.00 (3.08–3.00) | 44.56–3.00 (3.08–3.00) | 40.39–2.30 (2.36–2.30) | 44.45–2.60 (2.67–2.60) | 35.6–1.79 (1.90–1.79) | 49.29–2.70 (2.77–2.70) |
R meas | 0.44 (3.69) | 0.32 (3.46) | 0.48 (3.93) | 0.38 (2.86) | 0.50 (6.39) | 0.38 (2.00) | 0.10 (1.32) | 0.32 (1.69) |
I /σ (I) | 8.90 (1.74) | 9.14 (1.45) | 10.62 (1.97) | 10.34 (1.98) | 9.85 (1.56) | 8.95 (1.96) | 7.93 (0.91) | 40.2 (8.8) |
CC1/2 (%) | 99.4 (45.3) | 99.6 (40.9) | 99.7 (69.9) | 99.8 (72.8) | 99.5 (53.5) | 99.4 (32.5) | 99.7 (50.6) | 100 (96.0) |
Completeness (%) | 100 (100) | 99.9 (99.8) | 100 (100) | 100 (100) | 100 (100) | 99.9 (99.5) | 91.7 (90.0) | 100 (100) |
Multiplicity | 25.4 (23.8) | 22.7 (22.7) | 65.4 (60.7) | 49.9 (47.2) | 16.95 (14.09) | 20.7 (15.7) | 2.60 (2.50) | 423.6 (378.1) |
Refinement** | ||||||||
Resolution (Å) | 49.55–2.70 | 46.27–3.00 | 44.56–3.00 | – | 40.39–2.30 | 44.45–2.60 | 38.40–1.79 | 49.29–2.70 |
No. of unique reflections | 33,746/1655 | 41,032/2058 | 12,841/641 | – | 15,224/761 | 19,671/975 | 39,988/2006 | 33,070/1661 |
Rwork/Rfree | 0.23/0.25 | 0.23/0.27 | 0.24/0.28 | – | 0.19/0.22 | 0.22/0.25 | 0.24/0.26 | 0.21/0.25 |
No. of atoms | ||||||||
Protein | 3,649 | 4,990 | 1,896 | 2,081 | 2,061 | 1,587 | 3,448 | |
Ligand/ion | 244 | 466 | 89 | – | 197 | 57 | 129 | 320 |
Water | 37 | 10 | 4 | – | 65 | 6 | 93 | 10 |
B-factor | ||||||||
Proteins | 53.7 | 80.4 | 60.4 | – | 38.9 | 51.5 | 33.3 | 47.4 |
Ligand/ion | 62.6 | 87.4 | 69.1 | – | 58.4 | 60.3 | 51.5 | 61.3 |
Water | 50.2 | 73.9 | 60.7 | – | 42.4 | 44.3 | 38.7 | 46.1 |
R.m.s. deviations | ||||||||
Bond lengths (Å) | 0.002 | 0.003 | 0.003 | – | 0.003 | 0.003 | 0.005 | 0.003 |
Bond angles (°) | 0.443 | 0.525 | 0.528 | – | 0.611 | 0.640 | 0.822 | 0.705 |
