TABLE 1.
X-ray diffraction and structure refinement statistics
| Ligand |
||||
|---|---|---|---|---|
| 50 mm AGDV (Mn/Ca),a 1 week | 50 mm AGDV (Mn/Ca),a 2 h | 50 mm AGDV-NH2 (Mn/Ca),a 2 h | 1 mm Ro-435054 (Mg/Ca),b 2 h | |
| Data collectionc | ||||
| Space group | P21212 | P21212 | P21212 | P21212 |
| Unit cell | ||||
| a, b, c (Å) | 256.9, 144.4, 104.6 | 259.9, 144.5, 104.7 | 259.4, 144.3, 104.6 | 259.3, 144.4, 105.0 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 50–2.60 (2.64–2.60) | 50–2.85 (2.90–2.85) | 50–2.75 (2.80–2.75) | 50–2.70 (2.77–2.70) |
| Completeness (%) | 97.5 (73.9) | 99.6 (94.0) | 94.9 (87.9) | 98.6 (87.0) |
| Rmerge | 22.2 (427) | 18.9 (362) | 15.1 (208) | 17.1 (243) |
| I/σ(I) | 12.7 (0.4) | 18.2 (0.3) | 10.2 (0.6) | 4.84 (0.4) |
| CC½ | 99.4 (18.6) | 98.5 (12.9) | 98.7 (18.9) | 98.4 (10.8) |
| Refinementc | ||||
| Resolution (Å) | 50–2.60 (2.64–2.60) | 50–2.85 (2.90–2.85) | 50–2.75 (2.80–2.75) | 50–2.70 (2.77–2.70) |
| No. of reflections | 117,195 (5,179) | 92,354 (5,041) | 107,747 (10,641) | 106,571 (9,580) |
| Rwork | 0.230 (0.385) | 0.227 (0.395) | 0.188 (0.320) | 0.212 (0.360) |
| Rfree | 0.252 (0.425) | 0.252 (0.414) | 0.236 (0.334) | 0.238 (0.362) |
| CCwork | 0.946 (0.466) | 0.926 (0.258) | 0.939 (0.377) | 0.947 (0.357) |
| CCfree | 0.907 (0.229) | 0.911 (0.384) | 0.890 (0.595) | 0.945 (0.492) |
| No. of non-hydrogen atoms | ||||
| Protein | 20,771 | 20,791 | 20,878 | 20,835 |
| Ligand/ion | 50/14 | 50/14 | 50/14 | 72/13 |
| Water | 670 | 585 | 992 | 742 |
| B factors | ||||
| Protein | 96.5 | 117 | 97.3 | 92.5 |
| Ligand/ion | 72.0/101 | 101/134 | 78.0/116 | 72.0/52.4 |
| Water | 59.7 | 64.2 | 60.4 | 60.7 |
| r.m.s.d deviations | ||||
| Bond lengths (Å) | 0.003 | 0.005 | 0.004 | 0.005 |
| Bond angles (°) | 0.680 | 0.640 | 0.662 | 0.512 |
| Molecules/asymmetric unit | 2 | 2 | 2 | 2 |
| Conformational states (molecule 1/molecule 2) | State 7/state 2 | State 6/state 3 | State 5/state 3 | State 6/state 3 |
| PDB code | 4Z7N | 4Z7O | 4Z7Q | 5HDB |
a Mn/Ca: 2 mm MnCl2, 0.1 mm CaCl2.
b Mg/Ca: 1 mm MgCl2, 1 mm CaCl2.
c Numbers in parentheses correspond to the highest resolution shell.
d r.m.s., root mean square.