Table 2.
Summary of X-ray data collection and refinement statistics
| Data collection | cpOYE303 (4RNU) | cpOYE154 (4RNX) | cpOYE303T (4RNW) | cpOYE303inh (4RNV) |
|---|---|---|---|---|
| Space group | P1 | P1 | P21 | P1 |
| Cell dimensions | a=45.67Å, b=87.69, c=113.71 | a=44.09Å, b=57.98Å, c=85.90Å | a=64.25Å, b=73.00Å, c=84.74Å | a=45.6Å, b=88.1Å, c=105.6Å |
| α=69.34°, β= 82.60°, γ=90.06° | α=102.46°, β=98.36°, γ=111.19° | α=90°, β=101.27°, γ=90° | α=89.45°, β=81.43°, γ=89.88° | |
| Beamline (SERCAT) | APS 22-BM | APS 22-BM | APS 22-ID | APS 22-BM |
| Wavelength (Å) | 1 | 1 | 1 | 1 |
| Resolution (Å)* | 38.78–2.69 (2.79–2.69) | 27.11–1.25 (1.29–1.25) | 28.98–1.55 (1.61–1.55) | 34.8–2.47 (2.58–2.47) |
| Rmerge* | 0.107(0.829) | 0.075(0.681) | 0.120(0.799) | 0.098 (0.607) |
| I/σI * | 13.8(1.9) | 17.0(1.9) | 13.7(1.9) | 10.8 (1.8) |
| Completeness (%)* | 92.0(92.9) | 95.1(92.0) | 98.0(96.6) | 98.7 (97.9) |
| Redundancy* | 6.0(5.4) | 4.2(4.0) | 5.8(5.4) | 3.2 (3.1) |
| Observed reflections | 253,086 | 831,001 | 629,067 | 182,865 |
| Unique reflections* | 42,123 (4,241) | 196,866 (19,029) | 108,578 (10,639) | 56,814 (5,641) |
| Refinement | ||||
| Resolution (Å) | 2.69 | 1.25 | 1.55 | 2.47 |
| No. reflections | 41,949 | 196,804 | 108,290 | 56,763 |
| Rwork/Rfree | 0.241/0.279 | 0.134/0.162 | 0.190/0.216 | 0.219/0.251 |
| Twin Law/Fraction | -h,k,k-l/0.11 | - | - | - |
| No. Atoms | ||||
| Protein | 11,891 | 6257 | 6038 | 12,144 |
| Solvent | 112 | 1145 | 1007 | 267 |
| Other Heteroatoms | 144 | 62 | 92 | 160 |
| B Factors (Å2) | ||||
| Protein | 81.5 | 12.1 | 18 | 52.9 |
| Solvent | 44.5 | 28.4 | 31.4 | 35.8 |
| Other Heteroatoms | 81.9 | 7.4 | 13.7 | 45.5 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.002 | 0.003 | 0.005 | 0.002 |
| Bond angles (°) | 0.5 | 0.9 | 1.0 | 0.6 |
*
Values in parenthesis correspond to highest resolution shell;
Rmerge = Σ|I-<I>|/ΣI, where I is the observed intensity and <I> is the averaged intensity from multiple observations;
<I/σI> = averaged ratio of the intensity (I) to the error of the intensity (σI);
Rwork = Σ|Fobs-Fcal|/Σ|Fobs|, where Fobs and Fcal are the observed and calculated structure factors, respectively;
Rfree was calculated using a randomly chosen subset (5%) of the reflections not used in refinement.