Table 1.
Crystallographic data collection and refinement statistics
| Sample | GPIbβE | GPIbβEabc (form 1) | GPIbβEabc (form 2) |
|---|---|---|---|
| Data collection | |||
| Space group | P2(1) | P3(1)21 | C2(1) |
| Cell dimensions | |||
| a, b, c, Å | 61.60, 34.83, 71.77 | 72.01, 72.01, 171.73 | 124.27, 72.72, 72.57 |
| α, β, γ, degree | 90, 90.31, 90 | 90, 90, 120 | 90, 107.06, 90 |
| Resolution, Å* | 31.54-1.25 (1.28-1.25) | 42.17-2.35 (2.48-2.35) | 36.36-3.2 (3.82-3.20) |
| Rsym*† | 0.145 (0.400) | 0.131 (0.517) | 0.136 (0.630) |
| I/sigI* | 9.8 (3.8) | 14.4 (5.0) | 7.6 (1.9) |
| Completeness, %* | 93.4 (92.2) | 100.0 (100.0) | 95.2 (95.0) |
| Redundancy* | 4.6 (4.0) | 10.9 (11.1) | 2.4 (2.4) |
| Refinement | |||
| No. of reflections | 78 922 | 19 565 | 9796 |
| Rwork/Rfree‡ | 0.203/0.223 | 0.211/0.259 | 0.246/0.284 |
| B-factors, Å2 | |||
| Protein | 12.5 | 8.8 | 25.2 |
| Ligands | 21.0 | 39.3 | 61.3 |
| Solvent | 28.1 | 13.1 | 18.7 |
| Rms deviations | |||
| Bond lengths, Å | 0.0188 | 0.189 | 0.008 |
| Bond angles, degree | 1.889 | 1.301 | 1.435 |
*
Values in parentheses are for highest-resolution shell.
†
Rsym = Sum(h) [Sum(j) [I(hj) − <Ih>]/Sum(hj) <Ih> where I is the observed intensity and < Ih > is the average intensity of multiple observations from symmetry-related reflections calculated with SCALA.
‡
Rwork = Sum(h) ||Fo|h − |Fc|h|/Sum(h)|Fo|h, where Fo and Fc are the observed and calculated structure factors, respectively. Rfree was computed as in Rwork, but only for (5%) randomly selected reflections, which were omitted in refinement, calculated with REFMAC.