Table 1:
X-ray Data Collection and Refinement Statistics
| OxaC | OxaC-MLG | OxaC-OXA | RoqN | OxaG | |
|---|---|---|---|---|---|
| PDB | 5W7P | 5W7S | 5W7R | 5W7M | 5W7K |
| Wavelength (Å) | 0.979 | 1.03 | 1.03 | 0.979 | 0.979 |
| Resolution range | 40.4 – 2.40 (2.49 – 2.40) | 46.68 – 2.95 (3.05 – 2.95) | 41.93 – 2.50 (2.59 – 2.50) | 47.01 – 1.70 (1.76 – 1.70) | 49.27 – 1.99 (2.06 – 1.99) |
| Space group | I 4 2 2 | I 4 2 2 | I 4 2 2 | C 2 2 21 | C 1 2 1 |
| Unit cell (Å) | 162.2 162.2 91.7 | 163.0 163.0 91.3 | 162.9 162.9 90.0 | 49.1 100.8 130.1 | 121.5 36.2 126.2 90° 102.8° 90° |
| Total reflections | 590672 (55718) | 193557 (17961) | 349191 (34123) | 232270 (22847) | 238594 (21483) |
| Unique reflections | 24189 (2380) | 13227 (1248) | 21298 (2097) | 35677 (3433) | 37043 (3459) |
| Multiplicity | 24.4 (23.4) | 14.6 (14.4) | 16.4 (16.3) | 6.5 (6.7) | 6.4 (6.2) |
| Completeness (%) | 99.9 (100.0) | 99.5 (96.4) | 99.9 (99.3) | 99.2 (96.9) | 99.2 (94.3) |
| Mean I/sigma(I) | 27.08 (2.29) | 16.37 (1.69) | 22.28 (1.68) | 20.63 (2.02) | 9.26 (1.79) |
| Wilson B-factor | 65.6 | 76.9 | 59.1 | 31.4 | 35.9 |
| R-merge | 0.078 (1.28) | 0.180 (1.84) | 0.120 (1.95) | 0.060 (0.659) | 0.122 (0.959) |
| R-meas | 0.079 (1.31) | 0.186 (1.91) | 0.124 (2.01) | 0.065 (0.714) | 0.133 (1.05) |
| CC1/2 | 1 (0.838) | 0.999 (0.779) | 0.999 (0.559) | 0.999 (0.88) | 0.997 (0.827) |
| R-work | 0.195 (0.316) | 0.191 (0.361) | 0.219 (0.340) | 0.182 (0.313) | 0.221 (0.326) |
| R-free | 0.238 (0.367) | 0.251 (0.466) | 0.249 (0.392) | 0.222 (0.328) | 0.262 (0.363) |
| Number of atoms | 3102 | 3076 | 3084 | 2420 | 4380 |
| protein | 3067 | 3037 | 3041 | 2216 | 4261 |
| solvent | 35 | 7 | 10 | 204 | 118 |
| RMS(bonds)(Å) | 0.008 | 0.010 | 0.010 | 0.008 | 0.008 |
| RMS(angles)(deg) | 1.02 | 1.53 | 1.41 | 0.93 | 0.98 |
| Average B-factor | 82.0 | 83.2 | 70.7 | 36.4 | 50.4 |
| Ramachandran favored (%) | 96.68 | 90.49 | 94.59 | 99.26 | 97.21 |
| allowed (%) | 3.06 | 9.00 | 4.90 | 0.74 | 2.79 |
| outliers (%) | 0.26 | 0.51 | 0.51 | 0.00 | 0.0 |