TABLE 1.
Data collection and refinement statistics for L86A CerHbO2 and wild-type aquomet CerHb
| L86A CerHbO2 (PDB 2xkg) | L86A CerHbO2 10 bar xenon (PDB 2xkh) | wt aquomet CerHb (PDB 2xki) | |
|---|---|---|---|
| Data collection parameters | |||
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions (Å) | a = 42.7 | a = 42.9 | a = 42.5 |
| b = 43.4 | b = 43.0 | b = 43.2 | |
| c = 59.4 | c = 59.5 | c = 60.2 | |
| Resolution (Å) | 34.9-1.60 | 35.0-2.3 | 35.1-1.37 |
| (1.69-1.60) | (2.34-2.30) | (1.37-1.30) | |
| Observations | 58,823 | 20,818 | 156,248 |
| Unique reflections | 15,045 | 5,031 | 27,887 |
| Completeness (%) | 99.7 (100)a | 97.5 (93.0) | 99.9 (100) |
| R-mergeb (%) | 4.0 (9.5) | 8.8 (40.0) | 5.1 (34.5) |
| I/σ(I) | 24.1 (12.7) | 8.6 (4.5) | 15.5 (3.3) |
| Multiplicity | 3.9 (4.0) | 3.5 (3.0) | 5.6 (3.9) |
| Refinement | |||
| R-factorc/R-free (%) | 15.4/18.6 | 19.4/26.6 | 14.4/17.7 |
| Protein atoms in the asymmetric unit | 826 | 817 | 831 |
| Dioxygen molecules | 1 | 1 | |
| Water molecules | 135 | 61 | 131 |
| Sulfate ions | 3 | 1 | 1 |
| Glycerol | 1 | ||
| Model quality | |||
| Overall B-factor (Å2) | 11 | 17 | 14 |
| r.m.s.d. from ideal values: | |||
| Bond lengths (Å) | 0.011 | 0.010 | 0.011 |
| Bond angles (°) | 1.172 | 1.073 | 1.244 |
| Ramachandran plotd: | |||
| Most favored regions (%) | 98.1 | 99.1 | 100 |
| Additional allowed regions (%) | 1.9 | 0.9 | 0 |
a Outer shell statistics are shown within parentheses.
b R-merge = ΣhΣi|Ihi − 〈Ih〉|/ΣhΣiIhi.
c R-factor = Σh‖Fobs| − |Fcalc‖/Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
d Data were produced using the program PROCHECK (26).