TABLE 1.
X-ray data and crystallographic refinement statistics
| Data collection and processinga | ||
|---|---|---|
| Crystal | MB-004b | MB-008 |
| X-ray source | NECAT-24 ID-E | NECAT-24 ID-E |
| Wavelength (Å) | 0.97919 | 0.97918 |
| Unit cell parameters (Å) | a = 175.73, c = 86.37 | a = 175.32, c = 86.65 |
| Space group | P65 | P65 |
| Resolution (Å) | 50–2.20 (2.26–2.20) | 50–2.10 (2.23–2.10) |
| Unique reflections | 77,111 (5637) | 86,966 (14,111) |
| Multiplicity | 12.1 (10.8) | 4.0 (3.9) |
| Completeness (%) | 100 (100) | 98 (99) |
| <I/σI> | 11.3 (1.2) | 9.34 (0.96) |
| RmeasI (%) | 20.9 (228.1) | 15.2 (180.8) |
| CC1/2 (%) | 99.7 (40.1) | 99.6 (36.5) |
| Refinementc | ||
| Resolution (Å) | 47.9–2.2 | 47.9–2.1 |
| No reflections | 73,171 | 82,511 |
| Rwork/Rfree (%) | 17.0/20.9 | 17.6/21.1 |
| No atoms | 8894 | 8829 |
| Protein | 8332 | 8187 |
| Active-site ligand/ions | Fe: 2 | Fe: 2 |
| MB-004: 40 | MB-008: 40 | |
| Palmitate: 36 | Palmitate: 36 | |
| Water | 447 | 530 |
| <B-factor> (Å2) | 43.6 | 41 |
| Protein | 43.5 | 41 |
| Active-site ligand/ions | Fe: 34 | Fe: 32 |
| MB-004: 41 | MB-008: 44 | |
| Palmitate: 53 | Palmitate: 52 | |
| Water | 44 | 43 |
| Root-mean-square (RMS) deviations | ||
| Bond lengths (Å) | 0.012 | 0.012 |
| Bond angles (°) | 1.55 | 1.54 |
| Ramachandran plot (% favored/outliers)d | 97.4/0 | 98.5/0 |
| MolProbity score (percentile) | 100th | 100th |
| PDB accession code | 5UL5 | 5ULG |
PDB, Protein Data Bank; RMS, Root-mean-square.
a
Diffraction data processing was carried out with XDS.
b
Merged data from three crystals.
c
Structure refinement was carried out with REFMAC.
d
Assessed with MolProbity.