Table 2 Crystallographic data and refinement parameters.
PDB code | OccJ | OccJ-octopine | NocT-G97S- octopine | NocT-octopinic acid | NocT-noroctopinic acid | NocT-histopine |
|---|---|---|---|---|---|---|
5ORE | 5ORG | 5OT8 | 5OTA | 5OTC | 5OT9 | |
Precipitant | 20% P4K/ 0.1 M Tris pH 8.5/0.2 M acetate NH4 | 25% P4K/0.1 M Tris pH 8.5/0.1 M acetate NH4 | 30% P4K/0.1 M Tris pH 8/0.1 M LiSO4 | 30% P4K/0.1 M Tris pH 8/0.1 M LiSO4 | 30% P4K/0.1 M Tris pH 8/0.1 M LiSO4 | 30% P4K/0.1 M Tris pH 8/0.1 M LiSO4 |
Space group; Cell parameters (Å,°) | P4 321 2; a = 59.3 b = 59.3 c = 125.99 | P4 3212; a = 99.5 b = 99.5 c = 157.6 | P3 2; a = 115.7 b = 115.7 c = 38.0 | P3 2; a = 115.2 b = 115.2 c = 37.8 | P3 2; a = 114 b = 114 c = 37.8 | P3 2 ; a = 113.8 b = 113.8 c = 37.8 |
Resolution (Å) | 50–2.35 (2.49–2.35) | 30–2 (2.4–2) | 50–2.35 (2.49–2.35) | 50–2.1 (2.22–2.1) | 50–2.2 (2.33–2.2) | 50–2.45 (2.59–2.45) |
No. of observed reflections | 271394 (42359) | 354632 (43838) | 107030 (17196) | 188563 (29380) | 129530 (20180) | 82163 (12932) |
No. of unique reflections | 9977 (1558) | 54705 (8556) | 23735 (3814) | 32842 (5234) | 27945 (4445) | 20178 (3227) |
R sym (%) | 14 (212.6) | 8.8 (101.9) | 9.3 (71.5) | 9.6 (86.2) | 7.5 (119.6) | 8.8 (84.7) |
Completeness (%) | 99.9 (99.3) | 99.6 (98.3) | 99.8 (99.7) | 99.7 (98.4) | 99.5 (97.5) | 99.7 (98.9) |
I/σ | 20.8 (1.7) | 14 (1.7) | 11.6 (1.8) | 13.2 (1.8) | 14.1 (1.3) | 10.3 (1.6) |
CC 1/2 | 99.9 (67.3) | 99.8 (62.3) | 99.7 (71.5) | 99.8 (65.5) | 99.9 (50.8) | 99.6 (57.1) |
R cryst (%) | 20.8 | 19.5 | 18.3 | 17.7 | 19 | 19.2 |
R free (%) | 25.1 | 22 | 20.5 | 20.4 | 20.7 | 22.3 |
rms bond deviation (Å) | 0.01 | 0.01 | 0.009 | 0.01 | 0.01 | 0.009 |
rms angle deviation (°) | 1.26 | 1.12 | 1.08 | 1.08 | 1.06 | 1.07 |
Average B (Å2) protein/ligand/solvent | 68.7/ /73.3 | 46/31.9/51.9 | 51.7/48.5/57.4 | 40.6/30.3/ 45 | 60.1/60.1/66.2 | 69.8/61/67.2 |
