Table 1. Crystallographic data and refinement statistics for NowGFP.
| Protein | NowGFP_pH9.0 (PDB entry 4rtc) | NowGFP_pH4.8 (PDB entry 4rys) | NowGFP_conv (PDB entry 4ryw) |
|---|---|---|---|
| Crystallographic data | |||
| Space group | C2 | C2 | P21 |
| Unit-cell parameters (, ) | a = 111.1, b = 51.2, c = 55.7, = 100.0 | a = 111.6, b = 51.3, c = 61.0, = 108.3 | a = 52.1, b = 98.0, c = 71.7, = 111.6 |
| Z/Z | 4/1 | 4/1 | 6/3 |
| Estimated solvent content (%) | 59 | 61 | 44 |
| Temperature (K) | 100 | 100 | 100 |
| Wavelength () | 1.00 | 1.00 | 1.00 |
| Resolution range† () | 27.421.35 (1.401.35) | 26.191.18 (1.221.18) | 30.002.50 (2.592.50) |
| Total observations | 250298 | 388492 | 86273 |
| Unique reflections observed | 67619 | 107191 | 23175 |
| Multiplicity† | 3.7 (3.4) | 3.6 (3.0) | 3.7 (3.6) |
| I/(I)† | 21.5 (2.0) | 19.7 (2.2) | 10.4 (2.4) |
| R merge † | 0.056 (0.547) | 0.057 (0.425) | 0.117 (0.502) |
| Completeness† (%) | 99.9 (99.9) | 99.5 (96.8) | 100.0 (99.9) |
| Refinement statistics | |||
| Non-H atoms in model | |||
| Protein | 1911 (residues 2231) | 1974 (residues 0231) | 5441 |
| Water | 271 | 326 | 170 |
| Glycerol | 12 | 36 | 54 |
| R work ‡ | 0.161 (98.0%) | 0.132 (98.5%) | 0.205 (94.9%) |
| R free ‡ | 0.193 (2.0%) | 0.142 (1.5%) | 0.295 (5.1%) |
| R.m.s.d. from ideal values | |||
| Bond lengths () | 0.027 | 0.029 | 0.012 |
| Bond angles () | 2.1 | 3.1 | 1.5 |
| Torsion angles (period 3; ) | 14 | 14 | 17 |
| Chirality (3) | 0.15 | 0.25 | 0.08 |
| General planes () | 0.014 | 0.013 | 0.006 |
| Ramachandran statistics (%) | |||
| Preferred | 97.1 | 97.9 | 95.4 |
| Allowed | 2.9 | 2.1 | 4.3 |
| Outliers | 0.0 | 0.0 | 0.3 |
†
Values in parentheses are for the highest resolution shell.
‡
Values in parentheses are the percentages of the data reserved for the working and free sets.