Table I.
Data Collection and Refinement Statistics for BsCDO and ReCDOhom Structures
| BsCDO unsoakeda | BsCDO Cys-soak | ReCDOhom | |
|---|---|---|---|
| Data collection | |||
| Space group | P4322 | P4322 | P41212 |
| Unit cell (Å) | a = b = 65.8, c = 197.3 | a = b = 65.5, c = 199.4 | a = b = 57.01, c = 216.70 |
| Resolution (Å) | 50–2.82 (2.95–2.82) | 50–2.30 (2.30–2.38) | 45–1.65 (1.68–1.65) |
| Unique obs. | 19,930 (2657) | 20,271 (1939) | 44,377 (2185) |
| Multiplicity | 14.2 (9.8) | 23.4 (13.7) | 21.0 (16.5) |
| Completeness | 98.9 (92.3) | 100.0 (100.0) | 100 (100) |
| Average I/σ | 22.9 (3.6) | 13.4 (1.0) | 14.1 (0.6) |
| Rmeas (%)b | 0.086 (0.63) | 0.186 (2.89) | 0.113 (5.33) |
| CC1/2 (%)c | — | 0.999 (0.25) | 1.0 (0.28) |
| Res <I/σ>∼2 (Å)c | — | 2.5 | 1.85 |
| Refinement | |||
| Rcryst/Rfree (%) | 17.7/25.4 | 19.0/26.2 | 17.4/20.0 |
| No. of residues | 308 | 308 | 192 |
| No. of waters | 63 | 67 | 209 |
| No. of atoms | 2422 | 2437 | 3342 |
| Rmsd angles (°) | 1.174 | 1.060 | 1.213 |
| Rmsd lengths (Å) | 0.011 | 0.012 | 0.014 |
| φ,ψ favored (%)d | 94 | 95 | 96 |
| φ,ψ outliers (%)d | 0 | 0.33 | 0 |
| <B> protein (Å2) | 69 | 61 | 48 |
| <B> Fe (Å2) | 63 | 47 | 38 |
| <B> Cys (Å2) | 83e | 64 | |
| <B> O2 (Å2) | 49 | ||
| <B> solvent (Å2)f | 63 | 57 | 57 |
| PDB code | 4QM8 | 4QM9 | 4QMA |
a
Data collection statistics as reported in the original PDB entry 3EQE.
b
Rmeas is the multiplicity-weighted merging R.24 For 4QM8, Rmerge is reported.
c
CC1/2 is the correlation between two half datasets as defined in Karplus and Diederichs.26 Resolution at which <I/σ> ∼ 2 is given for comparison with previous high-resolution cutoff criteria.
d
Ramachandran statistics as defined by Molprobity.27
e
For Cys at full occupancy; included in the deposited structure with occupancy = 0 to reflect uncertainty in the interpretation.
f
Solvent in BsCDO are waters, and in ReCDOhom are water, ethylene glycol, and sulfate.