TABLE 1.
Diffraction data collection and refinement statistics for CCM3 in complex with paxillin LD motifs LD1, LD2, and LD4
Values in parentheses are for the highest resolution shell. A single crystal was used for each dataset.
| CCM3-LD1 | CCM3-LD2 | CCM3-LD4 | |
|---|---|---|---|
| Data collection | |||
| Space group | P212121 | P212121 | P212121 |
| X-ray source | NSLS X29 | NSLS X6A | NSLS X6A |
| Wavelength (Å) | 1.0750 | 1.0781 | 1.0781 |
| Cell | |||
| a, b, c (Å) | 63.2, 118.0, 123.7 | 62.9, 115.5, 124.4 | 63.0, 116.2, 124.6 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution range (Å) | 50.0-2.8 (2.9-2.8) | 50.0-2.7 (2.8-2.7) | 50.0-2.5 (2.59-2.50) |
| No. of unique reflections | 23,488 | 25,432 | 32,672 |
| Completeness (%) | 99.9 (100) | 100 (100) | 100 (100) |
| Rsym (%) | 10.4 (86.0) | 11.1 (82.0) | 11.1 (98.4) |
| Mn2+I/σ(I) | 17.6 (2.5) | 18.4 (2.3) | 18.9 (2.4) |
| Redundancy | 7.2 (7.4) | 8.2 (7.3) | 8.3 (8.2) |
| Wilson B-factor (Å2) | 81.5 | 78.5 | 70.2 |
| Refinement statistics | |||
| Resolution range (Å) | 50.0-2.8 (2.80-2.87) | 50.0-2.7 (2.70-2.77) | 50.0-2.5 (2.50-2.56) |
| R-factor (%) | |||
| Working set | 24.0 (28.8) | 23.7 (32.2) | 24.1 (29.1) |
| Test set | 29.5 (36.2) | 29.1 (38.0) | 29.1 (35.6) |
| Free R reflections (%) | 5.1 (5.0) | 5.1 (4.8) | 5.0 (4.2) |
| Free R reflections, no. | 1192 (82) | 1292 (81) | 1617 (95) |
| Residues built | A: 15–90, 97–210 | A: 16–212 | A: 16–212 |
| B: 13–152, 157–208 | B: 10–152, 157–210 | B: 10–210 | |
| C: −1–148, 158–210 | C: −1–87, 97–152, 158–209 | C: −1–210 | |
| D: 12–91, 97–152, 158–208 | D: 9–87, 97–209 | D: 8–210 | |
| LD1: 5–14 | LD2: 143–153 | LD4: 262–273 | |
| Non-H atoms; protein/LD motif | 6279/72 | 6379/91 | 6648/94 |
| No. water molecules | 0 | 4 | 15 |
| Mean B-factor (Å2) | 86/60/101/194 | 85/63/98/143 | 84/59/98/138 |
| CCM3/CCM3D/FAT-homology/LD peptide | |||
| Model statistics | |||
| r.m.s.d. bond lengths (Å) | 0.011 | 0.006 | 0.007 |
| r.m.s.d. bond angles (°) | 1.316 | 0.897 | 0.985 |
| Ramachandran plot (%), favored/allowed/disallowed | 91.7/8.3/0 | 94.5/5.5/0 | 92.0/8.0/0 |