Table 1. Data-collection and refinement statistics.
| Native LpEst1 | SAD | High resolution | |
| PDB code | 4c88 | 4c87 | 4c89 |
| Beamline | ID14-4 (ESRF) | ID29 (ESRF) | ID14-4 (ESRF) |
| Crystal parameters | |||
| Space group | I4 | I4 | I4 |
| Unit-cell parameters (Å) | |||
| a = b | 168.34 | 169.28 | 168.79 |
| c | 184.20 | 184.75 | 184.57 |
| Matthews coefficient (Å3 Da−1) | 4.39 | 4.44 | 4.41 |
| Solvent content (%) | 72.0 | 72.3 | 72.1 |
| Data-collection statistics | |||
| Wavelength (Å) | 0.94000 | 0.97915 | 0.97914 |
| Resolution (Å) | 53.68–2.65 | 47.77–2.65 | 53.82–2.05 |
| (2.79–2.65)a | (2.79–2.65) | (2.16–2.05) | |
| Total reflections | 615388 | 1047518 | 1207617 |
| Unique reflections | 74256 (10842) | 75273 (10961) | 161172 (23522) |
| R merge | 0.158 (0.508) | 0.111 (0.588) | 0.143 (0.702) |
| Mean I/σ | 12.1 (4.4) | 25.8 (4.9) | 10.1 (2.9) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) |
| Anom. completeness (%) | - | 100.0 (100.0) | - |
| Redundancy | 8.3 (8.3) | 13.9 (13.1) | 7.5 (7.5) |
| Anom. redundancy (%) | - | 7.0 (6.6) | - |
| Refinement statistics | |||
| Protein molecules per ASU | 4 | 4 | 4 |
| Residues | 1352 | 1356 | 1365 |
| Waters | 1712 | 823 | 2196 |
| Glycerols | - | 17 | 5 |
| Malonate | - | - | 2 |
| Total No. of atoms | 12192 | 11502 | 12839 |
| Rwork/Rfree (%) | 13.71/17.49 | 14.91/18.25 | 12.2/14.2 |
| Average B factors (Å2) | |||
| All atoms | 27.5 | 23.8 | 30.3 |
| Protein | 25.4 | 22.9 | 27.0 |
| Waters | 40.3 | 29.7 | 45.9 |
| Ligands | - | 66.6 | 54.1 |
| R.m.s.d. from ideality | |||
| Bonds (Å) | 0.006 | 0.007 | 0.006 |
| Angles (°) | 0.960 | 1.049 | 1.025 |
| Ramachandran plot statistics | |||
| Preferred regions (%) | 97.01 | 97.80 | 97.52 |
| Allowed regions (%) | 1.99 | 2.12 | 2.26 |
| Outliers | 0.00 | 0.07 | 0.22 |
a
Values in parenthesis are for the outermost resolution shell.