Table 1.
Data collection and refinement statistics (molecular replacement)
| IIKVIK (PSMα1) | IIKIIK (PSMα4) | LFKFFK polymorph I (PSMα3) | LFKFFK polymorph II (PSMα3) | |
|---|---|---|---|---|
| PDB accession code | 6FG4 | 6FGR | 6FHC | 6FHD |
| Beamline | ESRF ID23-2 | ESRF ID23-2 | ESRF ID23-2 | EMBL P14 PETRA III |
| Date | October 8th, 2014 | October 8th, 2014 | July 24th, 2014 | May 2nd, 2016 |
| Data collection | ||||
| Space group | C 1 2 1 | P 1 | P 6 5 | C 1 2 1 |
| Cell dimensions | ||||
| a, b, c (Å) | 45.27 4.80 22.90 | 4.83 22.38 23.06 | 35.79 35.79 9.63 | 41.03 11.73 24.61 |
| α, β, γ (°) | 90.00 107.65 90.00 | 107.00 90.01 96.20 | 90.00 90.00 120.00 | 90.00 121.89 90.00 |
| Wavelength (Å) | 0.8729 | 0.8729 | 0.8729 | 0.9763 |
| Resolution (Å) | 21.8-1.1 (1.13-1.10) | 22.1-1.5 (1.56-1.50) | 100-1.5 (1.55-1.5) | 20.9-1.8 (1.96-1.85) |
| a R-factor observed (%) | 13.3 (75.2) | 20.6 (62.2) | 8.2 (67) | 28.4 (54.7) |
| bRmeas (%) | 14.0 (82.4) | 21.7 (69.4) | 13.1 (83.1) | 29.2 (56.3) |
| I / sigma | 10.1 (2.1) | 7.2 (2.4) | 20.6 (2.3) | 9.1 (5.6) |
| Total reflections | 23,104 (876) | 13,816 (770) | 16,288 | 16,102 (2590) |
| Unique reflections | 2070 (136) | 1397 (158) | 1179 (118) | 913 (148) |
| Completeness (%) | 93.9 (80.0) | 95.0 (89.3) | 97.4 (98.3) | 96.3 (91.9) |
| Redundancy | 11.2 (6.4) | 9.9 (4.9) | 13.8 (9.6) | 17.6 (17.5) |
| c CC1/2 (%) | 99.8 (96.7) | 99.4 (74.4) | 96.5 (97.6) | 99.3 (94.6) |
| Refinement | ||||
| Resolution (Å) | 18.4-1.1 (1.23-1.10) | 18.2-1.5 (1.54-1.50) | 31.0-1.5 (1.55-1.51) | 19.3-1.8 (1.90-1.85) |
| Completeness (%) | 94.0 (83.5) | 95.1 (93.9) | 97.8 (98.9) | 97.3 (98.8) |
| d No. reflections | 1863 | 1257 | 1057 | 821 |
| e Rwork (%) | 15.9 (21.2) | 18.3 (26.4) | 11.8 (27.7) | 17.1 (29.7) |
| Rfree (%) | 19.4 (26.4) | 22.1 (26.1) | 16.2 (21.2) | 18.7 (43.6) |
| No. atoms | 77 | 127 | 86 | 136 |
| Protein | 65 | 102 | 60 | 120 |
| Ligand/ion | 10 | 22 | 21 | 11 |
| Water | 2 | 3 | 5 | 5 |
| B-factors | ||||
| Protein | 8.8 | 7.7 (Chain A) 8.2 (Chain B) |
10.2 | 9.6 (Chain A) 11.3 (Chain B) |
| Ligand/ion | 14.5 (SO4) | 37.3 (SO4) 6.7 (EDO) |
25.1 (CO3) 18.3 (SCN) 23.7 (PG4) 46.5 (Cl) |
29.1 (SO4) 25.9 (Na) |
| Water | 33.6 | 26.9 | 49.9 | 23.5 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.010 | 0.010 | 0.016 | 0.017 |
| Bond angles (°) | 1.973 | 1.903 | 1.995 | 1.893 |
| Clash score 75 | 0.00 | 0.00 | 6.1 | 0 |
| Molprobity score 75 | 1.33 | 0.5 | 1.33 | 1.20 |
| Molprobity percentile 75 | 85th percentile | 100th percentile | 94th percentile | 99th percentile |
| Number of xtals used for scaling | Four spots from one crystal were used. | Four spots from one crystal were used. | One crystal | Three spots from one crystal were used. |
Values in parentheses are for highest-resolution shell
aRfactor square
bR-meas is a redundancy-independent R-factor defined in76
cCC1/2 is percentage of correlation between intensities from random half-datasets77
dNumber of reflections corresponds to the working set
eRwork corresponds to working set