TABLE 1.
Data collection and structure refinement statistics of AcGlcA79A
Values in parentheses refer to the highest resolution shell. r.m.s.d., root mean square deviations.
| Data | Native | Se-Met |
GlcA complex | 2FGlcA complex | ||
|---|---|---|---|---|---|---|
| Peak | Edge | High remote | ||||
| Data collection | ||||||
| Space group | I4122 | I4122 | I4122 | I4122 | ||
| Unit cell parameters (Å) | a = b = 101.1, c = 217.9 | a = b = 101.2, c = 217.9 | a = b = 101.3, c = 217.8 | a = b = 101.5, c = 218.2 | ||
| Beam line | PF-AR NE-3A | PF-AR NE-3A | PF-AR NE-3A | PF BL-5A | ||
| Wavelength (Å) | 1.0000 | 0.97946 | 0.97967 | 0.96000 | 1.0000 | 1.0000 |
| Resolution (Å) | 50.0-1.50 (1.53-1.50) | 50.0-1.58 (1.61–1.58) | 50.0-1.60 (1.63-1.60) | 50.0-1.60 (1.63-1.60) | 50.0-1.80 (1.83-1.80) | 50.0-1.80 (1.86-1.80) |
| Rsyma | 0.062 (0.392) | 0.086 (0.373) | 0.053 (0.443) | 0.056 (0.656) | 0.061 (0.291) | 0.055 (0.579) |
| Completeness (%) | 100.0 (100.0) | 98.8 (97.2) | 98.2 (96.2) | 98.0 (92.2) | 99.9 (100.0) | 99.9 (99.9 |
| Multiplicity | 14.6 (14.4) | 29.5 (26.1) | 7.4 (6.8) | 7.3 (5.7) | 14.0 (14.0) | 24.0 (19.9) |
| Average I/σ(I) | 47.0 (6.8) | 52.0 (11.1) | 36.0 (3.8) | 32.9 (2.0) | 51.7 (10.4) | 33.1 (5.0) |
| Unique reflections | 90,146 (4,427) | 76,604 (3,725) | 73,731 (3,568) | 74,011 (3,416) | 52,642 (2,594) | 52,944 (5,219) |
| Observed reflections | 1,312,592 | 2,256,086 | 545,793 | 539,835 | 736,536 | 1,269,779 |
| Structure refinement | ||||||
| Resolution | 30.6-1.5 (1.54-1.50) | 38.4-1.80 (1.85-1.80) | 92.0-1.80 (1.85-1.80) | |||
| R factor | 0.172 (0.204) | 0.199 (0.262) | 0.214 (0.323) | |||
| Rfree factor | 0.190 (0.228) | 0.230 (0.296) | 0.248 (0.406) | |||
| r.m.s.d. from ideal value | ||||||
| Bond lengths (Å) | 0.007 | 0.011 | 0.014 | |||
| Bond angles (°) | 1.102 | 1.266 | 1.390 | |||
| No. of water molecules | 505 | 351 | 366 | |||
| Average B value | 16.5 | 22.1 | 24.5 | |||
| Ramachandran plot | ||||||
| Favored region (%) | 98.5 | 98.1 | 98.1 | |||
| Allowed region (%) | 1.3 | 1.7 | 1.9 | |||
| Outlier region (%) | 0.2 | 0.2 | 0.0 | |||
a Rsym = ΣhklΣi|Ii(hkl) − I(hkl)|/ΣhklΣiIi(hkl) where Ii(hkl) is the ith observation of reflection hkl and I(hkl) is the weighted average intensity for all observations i of reflection hkl.