Table I.
Crystal Parameters, Xray Data Collection, and Refinement Statistics
| Dataset | Refinement | Peak | Inflection | High remote | Low remote |
|---|---|---|---|---|---|
| Crystal parametersa | |||||
| Unit-cell parameters (Å) | 36.7 × 52.4 × 49.1, β=111.2° | 36.2 × 51.5 × 48.5, β=110.5° | 36.4 × 51.7 × 48.7, β=110.2° | 36.4 × 51.6 × 48.7, β=110.3° | 36.4 × 51.8 × 48.7, β=110.4° |
| Data collection statisticsb | |||||
| Wavelength (Å) | 0.97625 | 0.97949 | 0.97965 | 0.96427 | 0.99522 |
| Resolution range (Å) | 50.0–1.30 (1.32–1.30) | 50.0–1.81 (1.84–1.81) | 50.0–1.81 (1.84–1.81) | 50.0–1.79 (1.82–1.79) | 50.0–1.84 (1.87–1.84) |
| No. of reflections | 42243(1849) | 15091(671) | 15189(680) | 15703(767) | 14482(615) |
| Completeness (%) | 98.5(87.2) | 97.7(89.7) | 97.5(88.1) | 98.0(94.5) | 97.4(84.2) |
| Rmergec | 0.040(0.388) | 0.075(0.231) | 0.074(0.275) | 0.074(0.228) | 0.076(0.326) |
| Redundancy | 4.0(3.0) | 7.5(6.3) | 7.5(5.8) | 7.5(6.7) | 7.4(5.2) |
| <I>/σ(I) | 23.1(2.6) | 25.4(10.2) | 27.1(8.4) | 27.0(11.1) | 28.3(5.7) |
| Refinement and model statisticsb | |||||
| Resolution range (Å) | 21.0–1.30 (1.33–1.30) | ||||
| No. of reflections (work/test) | 40050/2111 | ||||
| Completeness (%) | 98.5(88) | ||||
| Rcrystd | 0.156(0.183) | ||||
| Rfreee | 0.178(0.197) | ||||
| RMSD bonds (Å) | 0.018 | ||||
| RMSD angles (°) | 1.566 | ||||
| B factor-overall/ protein/waters (Å2 ) | 20.2/18.6/32.2 | ||||
| No. of protein molecules/ all atomsf | 1/1714 | ||||
| Rama. plot by MOLPROBITY (%) | |||||
| Favored region | 98.3 | ||||
| Additionally allowed region | 1.7 | ||||
| Outliers | 0 | ||||
| PDB code | 3KEV | ||||
a
All crystals belonged to the P21 space group.
b
Values in parentheses are for the highest resolution shell.
c
Rmerge=ΣhΣi|Ii(h)− <I(h)> |/ ΣhΣiIi(h), where Ii(h) is the intensity of an individual measurement of the reflection and <I(h)> is the mean intensity of the the reflection.
d
Rcryst=Σh||Fobs|−|Fcalc||/Σh|Fobs|, where Fobs and Fcalc are the observed and calculated structure-factor amplitudes, respectively.
e
Rfree was calculated as Rcryst using the randomly selected unique reflections (5.01%) that were omitted from structural refinement.
f
These include atoms from 176 water molecules, acetate ions, and 1 sulfate ion.