TABLE 1.
Crystallographic data and refinement statistics
| Protein |
|||
|---|---|---|---|
| aceGFP (PDB ID: 3LVA) | aceGFP-G222E (PDB ID: 3LVC) | aceGFP-G222E (UV-photoconverted) (PDB ID: 3LVD) | |
| Crystallographic data | |||
| Space group | P6122 | P212121 | P212121 |
| Cell dimensions (Å) | a, b = 74.5, c = 325.9 | a = 59.9, b = 80.4, c = 95.8 | a = 59.5, b = 80.2, c = 95.4 |
| Z/(Z′) | 24 (2) | 8 (2) | 8 (2) |
| Estimated solvent content (%) | 50 | 43 | 42 |
| Temperature (K) | 100 | 100 | 100 |
| Wavelength (Å) | 1.00 | 1.00 | 1.00 |
| Resolution range (Å) | 29.1–1.50 (1.57–1.50)a | 29.7–1.14 (1.17–1.14)a | 28.4–1.75 (1.81–1.75)a |
| Total reflections measured | 805,382 | 757,611 | 223,690 |
| Unique reflections observed (F > 0) | 83,894 | 168,358 | 46,602 |
| Multiplicity | 9.6 (8.8)a | 4.5 (3.9)a | 4.8 (4.8)a |
| I/σ (I) | 30.0 (2.4)a | 16.8 (3.1)a | 17.7 (2.7)a |
| Rmerge | 0.068 (0.718)a | 0.074 (0.481)a | 0.084 (0.583)a |
| Completeness (%) | 96.5 (96.0)a | 100.0 (100.0)a | 99.9 (100.0)a |
| Refinement statistics | |||
| Non-H atoms in model | |||
| Protein | 3,756 (2 × (2–238) residues) | 3,636 (2 × (1–229) residues) | 3,636 (2 × (1–229) residues) |
| Water | 419 | 486 | 317 |
| SO4 | 5 | ||
| Glycerol | 24 | 30 | 24 |
| Rwork | 0.144 (97.9%)b | 0.139 (99.0%)b | 0.160 (96.9%)b |
| Rfree | 0.201 (2.1%)b | 0.157 (1.0%)b | 0.193 (3.1%)b |
| Mean B factor/(r.m.s.d.)c (Å2) | |||
| Protein atoms | |||
| Main chain | 23.3 (2.0) | 12.1 (0.9) | 18.8 (1.9) |
| Side chain | 27.5 (3.5) | 17.2 (2.9) | 23.9 (3.9) |
| Chromophore | 19.3 (1.5) | 8.6 (0.7) | 15.5 (1.6) |
| r.m.s.d.c bond length (Å) | 0.006 | 0.009 | 0.009 |
| r.m.s.d.c bond angles (°) | 0.83 | 1.38 | 0.99 |
| Ramachandran statistics (%) | |||
| (for non-Gly/Pro residues) most favorable/additional allowed | 92.8/7.2 | 92.3/7.7 | 92.1/7.9 |
a Values for the data in the highest resolution shell.
b Percentage of the data reserved for working and free sets.
c r.m.s.d., root mean square deviation.