Table 2.
Data collection and refinement statisticsa
| Complex | rP4/AMPS | D64N/5′-AMP |
|---|---|---|
| Wavelength | 0.9792 | 0.9795 |
| Space group | P6522 | P6522 |
| Unit cell (Å) | a = 98.2, c = 107.0 | a = 97.9, c = 107.0 |
| Data collection resolution (Å) | 50 – 1.35 (1.40 – 1.35) | 50 – 1.35 (1.40 – 1.35) |
| No. of observations | 547582 | 614437 |
| No. of unique reflections | 67160 | 66328 |
| Rmerge(I)b | 0.072 (0.607) | 0.063 (0.537) |
| Rmeas(I)b | 0.071 (0.697) | 0.060 (0.528) |
| Rp.i.m.(I)b | 0.025 (0.247) | 0.019 (0.179) |
| Average I/σ(I) | 31.8 (3.2) | 39.2 (3.4) |
| Completeness (%) | 100 (99.9) | 99.8 (99.8) |
| Redundancy | 8.2 (7.9) | 9.3 (9.1) |
| Mosaicity (deg) | 0.2 | 0.3 |
| Refinement resolution (Å) | 50 – 1.35 (1.37 – 1.35) | 50 – 1.35 (1.40 – 1.35) |
| Rcryst | 0.138 (0.224) | 0.142 (0.214) |
| Rfreec | 0.159 (0.252) | 0.159 (0.257) |
| No. of protein residues | 247 | 247 |
| No. of protein atoms | 1938 | 1928 |
| No. of water molecules | 305 | 251 |
| Average B-factor (Å2) | ||
| Protein | 13.2 | 15.1 |
| Water | 24.6 | 25.1 |
| Ligand | 13.3 | 13.9 |
| Mg+2 | 7.4 | 8.6 |
| rmsdd | ||
| Bonds (Å) | 0.006 | 0.006 |
| Angles (deg) | 1.08 | 1.13 |
| Ramachandran plote | ||
| Favored (%) | 98.0 | 97.6 |
| Allowed (%) | 2.0 | 2.4 |
| Outliers (%) | 0.0 | 0.0 |
| Coordinate error (Å)f | 0.13 | 0.14 |
| PDB code | 3OCZ | 3SF0 |
a
Values for the outer resolution shell of data are given in parenthesis.
b
Rmerge was calculated using HKL2000; Rmeas and Rp.i.m. were calculated using SCALA [28] after integration with XDS [29].
c
A common set of test reflections (5 %) was used for refinement of all structures.
d
Compared to the parameters of Engh and Huber [30].
e
The Ramachandran plot was generated with RAMPAGE [31].
f
Maximum likelihood-based coordinate error estimate.