Table 2 Data collection and refinement statistics.
Data collection | CspLOX2 wt | CspLOX2 L304V | CspLOX2 L304F | Mn-CspLOX2 |
|---|---|---|---|---|
Space group | P212121 | P212121 | P212121 | P212121 |
Cell dimensions | ||||
a, b, c (Å) | 54.50, 165.40, 166.21 | 54.71, 167.10, 167.16 | 54.40, 166.26, 166.74 | 54.42, 165.59, 167.35 |
X-ray source | BL 14.1 (BESSY Berlin) | ID23-2 (ESRF Grenoble) | ID23-2 (ESRF Grenoble) | P14 (PETRA III, Hamburg) |
Resolution range (Å) | 45.0–1.80 (1.90–1.80) | 46.35–2.50 (2.60–2.50) | 46.21–2.36 (2.46–2.36) | 46.26–2.00 (2.10–2.00) |
No. of unique reflections | 134076 | 53895 | 62963 | 102444 |
Completeness (%) | 95.7 (76.7) | 99.7 (99.9) | 99.2 (99.5) | 99.7 (99.9) |
Rmerge (%) | 7.1 (54.2) | 4.8 (60.0) | 4.1 (53.3) | 7.0 (79.1) |
Average I/σ | 10.1 (2.1) | 22.7 (3.0) | 18.5 (2.7) | 15.0 (1.7) |
Redundancy | 3.2 (2.3) | 5.7 (6.0) | 3.8 (3.8) | 4.4 (4.3) |
CC1/2 | 99.6 (71.2) | 99.9 (85.9) | 99.9 (80.7) | 99.3 (99.2) |
Wilson B-factor (Å2) | 24.5 | 65.1 | 52.3 | 32.3 |
Refinement | ||||
Resolution (Å) | 41.55–1.8 (1.82–1.80) | 46.35–2.50 (2.55–2.50) | 46.21–2.36 (2.39–2.36) | 46.26–2.00 (2.05–2.00) |
No. of reflections | 133973 | 48349 | 62942 | 102398 |
Rwork (%) | 17.35 (28.12) | 19.26 (28.42) | 19.07 (28.07) | 18.18 (31.78) |
Rfree (%) | 20.29 (35.50) | 22.00 (35.80) | 21.62 (28.57) | 20.51 (34.13) |
Total number of atoms/average B-factor (Å2) | 10296/30.3 | 9260/67.0 | 9503/59.6 | 10169/39.4 |
Protein residues/average B-factor (Å2) | 1134/29.2 | 1134/67.0 | 1135/59.7 | 1132/38.8 |
Water molecules/average B-factor (Å2) | 1051/38.2 | 114/54.9 | 364/53.5 | 1049/44.5 |
Ligand molecules, ions/average B-factor (Å2) | 19/44.5 | 14/86.2 | 14/75.0 | 9/47.1 |
Bond lengths (Å) | 0.008 | 0.007 | 0.008 | 0.003 |
Bond angles (°) | 1.044 | 0.761 | 0.707 | 0.590 |
Ramachandran statistics | ||||
favored (%) | 97.43 | 97.61 | 97.79 | 97.69 |
allowed (%) | 2.57 | 2.39 | 2.13 | 2.31 |
outliers (%) | 0.00 | 0.00 | 0.09 | 0.00 |
PDB accession code | 5MED | 5MEE | 5MEF | 5MEG |
