Table 1. Data collection and refinement statistics.
Values in parantheses are for the highest-resolution shell.
| CTX-M-14 β-lactamase ‘all’ | CTX-M-14 β-lactamase (approximately 10000 frames) | CTX-M-14 β-lactamase (5000 frames) | NhGH11 xylanase (40000 frames) | NhGH11 xylanase (10000 frames) | NhGH11 xylanase (4000 frames) | NhGH11 xylanase (1000 frames) | UOX-5PMUA complex | |
|---|---|---|---|---|---|---|---|---|
| PDB entry | 7zpv | 8af7 | 8af8 | 8af4 | 8af5 | 8af6 | 7zq0 | 7qar |
| Temperature (K) | 293 | 293 | 293 | 293 | 293 | 293 | 293 | 293 |
| No. of images collected | 127170 | 10382 | 5000 | 40000 | 10000 | 4000 | 1000 | 170905 |
| Total measuring time (s) | 5086 | 415.3 | 200 | 1600 | 400 | 160 | 40 | 6386 |
| Average acquisition rate (frames s−1) | 25 | 25 | 25 | 25 | 25 | 25 | 25 | 25 |
| Exposure time (ms) | 7.48 | 7.48 | 7.48 | 3.78 | 3.78 | 3.78 | 3.78 | 3.78 |
| Indexed lattices | 61331 | 4286 | 5109 | 41508 | 10807 | 4402 | 1161 | 3142 |
| Indexed per second | 12.1 | 10.3 | 25.6 | 25.9 | 27.0 | 27.5 | 29.0 | 0.5 |
| Space group | P3221 | P3221 | P3221 | C121 | C121 | C121 | C121 | I222 |
| a, b, c (Å) | 42.16, 42.16, 234.35 | 42.16, 42.16, 234.35 | 42.16, 42.16, 234.35 | 80.55, 38.85, 53.57 | 80.55, 38.85, 53.57 | 80.55, 38.85, 53.57 | 80.55, 38.85, 53.57 | 79.79, 96.03, 105.21 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 91.00, 90 | 90, 91.00, 90 | 90, 91.00, 90 | 90, 91.00, 90 | 90, 90, 90 |
| Solvent content | 0.397 | 0.397 | 0.397 | 0.376 | 0.376 | 0.376 | 0.376 | 0.586 |
| Resolution (Å) | 1.40–17.77 (1.40–1.42) | 1.55–17.77 (1.55–1.58) | 1.55–17.77 (1.55–1.58) | 1.51–17.16 (1.51–1.54) | 1.63–17.50 (1.63–1.66) | 1.70–17.16 (1.70–1.73) | 1.90–16.92 (1.90–1.93) | 2.30–17.07 (2.30–2.34) |
| Unique reflections | 49225 (4733) | 36504 (3514) | 36495 (3514) | 25916 (2291) | 20896 (2091) | 18431 (1813) | 13235 (1325) | 18265 (1796) |
| 〈I/σ(I)〉 | 9.11 (0.69) | 3.25 (0.62) | 3.75 (0.63) | 5.83 (0.55) | 3.67 (0.66) | 2.64 (0.47) | 1.91 (0.68) | 2.44 (0.52) |
| Completeness (%) | 100 (100) | 99.98 (100) | 99.98 (100) | 98.75 (87.48) | 100 (100) | 100 (100) | 99.73 (99.33) | 99.98 (100) |
| Multiplicity | 2217 (1400) | 114 (65.0) | 149 (75.1) | 432 (43.8) | 134 (53.5) | 59 (28.1) | 20.98 (13.2) | 28.20 (20.6) |
| R split | 7.2 (165.91) | 27.8 (172.41) | 22.97 (170.30) | 13.42 (248.68) | 22.55 (168.38) | 31.81 (245.34) | 52.40 (169.81) | 36.68 (193.69) |
| CC1/2 | 0.991 (0.266) | 0.815 (0.268) | 0.907 (0.262) | 0.987 (0.152) | 0.960 (0.189) | 0.910 (0.158) | 0.751 (0.185) | 0.849 (0.225) |
| CC* | 0.998 (0.648) | 0.948 (0.650) | 0.975 (0.644) | 0.997 (0.514) | 0.990 (0.564) | 0.976 (0.522) | 0.926 (0.559) | 0.958 (0.606) |
| Wilson B factor (Å2) | 24.22 | 23.58 | 23.14 | 19.51 | 20.59 | 21.11 | 18.68 | 27.31 |
| Resolution range in refinement (Å) | 1.40–17.78 (1.40–1.47) | 1.55–16.54 (1.55–1.605) | 1.55–14.95 (1.55–1.605) | 1.51–16.92 (1.51–1.57) | 1.63–16.92 (1.63–1.69) | 1.70–16.92 (1.7–1.761) | 1.90–16.92 (1.90–2.00) | 2.30–17.08 (2.30–2.36) |
| Reflections used in refinement | 49225 (4832) | 36504 (3523) | 36495 (3521) | 25571 (2028) | 20858 (2067) | 18305 (1704) | 13227 (1286) | 17361 (1274) |
| Reflections used for R free | 1033 (100) | 768 (74) | 765 (73) | 1985 (156) | 1618 (159) | 1415 (128) | 1021 (95) | 919 (60) |
| R work | 0.1410 (0.3338) | 0.1797 (0.3015) | 0.1758 (0.3775) | 0.1516 (0.3561) | 0.1625 (0.3257) | 0.1890 (0.3535) | 0.2272 (0.3083) | 0.2182 (0.366) |
| R free | 0.1561 (0.3827) | 0.2147 (0.3192) | 0.1988 (0.3643) | 0.1831 (0.3590) | 0.2104 (0.3683) | 0.2203 (0.3787) | 0.2617 (0.3571) | 0.2661 (0.348) |
| RMS (bonds) | 0.009 | 0.006 | 0.011 | 0.009 | 0.010 | 0.008 | 0.004 | 0.008 |
| RMS (angles) | 1.01 | 0.82 | 1.18 | 1.06 | 1.07 | 0.72 | 0.626 | 1.388 |
| Ramachandran favored (%) | 97.68 | 97.27 | 98.06 | 96.26 | 96.26 | 96.26 | 95.72 | 96.92 |
| Ramachandran allowed (%) | 1.93 | 2.34 | 1.55 | 3.21 | 3.74 | 3.74 | 4.28 | 3.08 |
| Ramachandran outliers (%) | 0.39 | 0.39 | 0.39 | 0.53 | 0.00 | 0.00 | 0.00 | 0.00 |
| Rotamer outliers (%) | 1.87 | 1.83 | 0.95 | 2.86 | 2.86 | 2.92 | 2.34 | 0.00 |
| Clashscore | 2.19 | 6.90 | 3.47 | 5.17 | 5.17 | 3.61 | 9.24 | 0.62 |
| Average B factor | 34.26 | 32.61 | 34.56 | 23.58 | 23.57 | 24.78 | 23.74 | 39.13 |
| Macromolecules | 33.23 | 31.50 | 32.66 | 21.32 | 21.23 | 22.53 | 22.44 | 39.40 |
| Solvent | 45.06 | 44.97 | 123.90 | 39.88 | 39.55 | 37.22 | 32.03 | 34.69 |
| Ligands | 78.08 | 45.56 | 46.35 | – | – | – | – | 33.48 |
| MolProbity Score | 1.27 | 1.27 | 0.89 | 1.85 | 1.83 | 1.79 | 2.07 | 0.87 |