TABLE 4.
Data collection and structure-refinement statistics
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Space group | P21 |
| Cell dimensions | |
| a, b, c (Å) | 67.2, 115.3, 88.4 |
| β (°) | 102.8 |
| No. of reflections | 43,226 (1,696) |
| Resolution (Å) | 30.00-2.50 (2.54-2.50) |
| Rmerge (%)a | 7.0 (44.1) |
| I/σ | 15.7 (2.1) |
| Completeness (%) | 95.2 (75.7) |
| Average redundancy | 3.7 (2.9) |
| Refinement | |
| Resolution (Å) | 29.86-2.50 (2.56-2.50) |
| Completeness (%) | 94.8 (74.1) |
| No. of reflections | 41,015 (2,344) |
| Rworkb/Rfreec (%) | 20.6/26.9 (32.4/42.1) |
| No. of atoms | |
| Protein (chain A/B) | 4,060/3,895 |
| Water (oxygen atoms) | 207 |
| B-factor (Å2) | |
| Overall | 56.7 |
| Protein (chain A/B) | 47.9/66.5 |
| Water | 47.5 |
| Coordinate deviation | |
| r.m.s.d.e bond lengths (Å) | 0.014 |
| r.m.s.d. bond angles (°) | 1.609 |
| Ramachandran statisticsd | |
| Most favorite (%) | 94.6 |
| Allowed (%) | 5.0 |
| Generously allowed (%) | 0.5 |
| Outside allowed (%) | 0.0 |
a Rmerge = Σhkl|I − 〈I〉|/ΣhklI.
b Rwork = Σ|Fobs − Fcalc|/Σ|Fobs|, where Fobs and Fcalc are the observed and the calculated structure factors, respectively.
c Rfree were calculated using 5% of total reflections randomly chosen and excluded from the refinement.
d Statistics are based on PROCHECK (17).
e r.m.s.d. is root mean square deviation.