Table 1 X-Ray Data Collection and Refinement Statistics33.
From: Structure and mechanism of an antibiotics-synthesizing 3-hydroxykynurenine C-methyltransferase
Data collection | SibL | SibL-SAH | SibL-SAH-3HK |
|---|---|---|---|
Wavelength (Å) | 0.9794 | 0.9789 | 0.9762 |
Space group | F222 | P212121 | P212121 |
Unit cell (Å) | a=102.93 | a=91.78 | a=93.30 |
b=295.42 | b=112.11 | b=112.78 | |
c=322.23 | c=143.70 | c=143.13 | |
Resolution (Å) | 30.0–2.9 (3.0–2.9) | 30.0–2.60 (2.69–2.60) | 30.0–2.10 (2.18–2.10) |
Total observations | 324008 (31401) | 686246 (67295) | 654516 (63471) |
Unique reflections | 54730 (5414) | 46368 (4547) | 89602 (8853) |
Redundancy | 5.9 (5.8) | 14.8 (14.8) | 7.3 (7.2) |
Rmerge (%)a | 7.5 (56.0) | 7.5 (52.4) | 8.1 (49.9) |
Completeness (%) | 99.7 (100.0) | 98.9 (98.5) | 99.8 (100.0) |
I/σ (I) | 19.3 (3.1) | 36.6 (5.0) | 23.2 (4.2) |
Refinement | |||
Resolution (Å) | 30.0–2.9 | 30.0–2.6 | 30.0–2.1 |
No. of reflections (Working/Free) | 52664/2001 | 46331/3788 | 89525/2000 |
Rwork/Rfree (%)b | 21.1/26.5 | 18.3/24.8 | 17.1/21.3 |
No. of atoms | |||
Protein | 10569 | 10660 | 10724 |
Ligands | |||
SAH | 104 | 104 | |
3HK | 64 | ||
Water | 123 | 995 | |
r.m.s.d. | |||
Bond lengths (Å) | 0.010 | 0.010 | 0.008 |
Bond angles (°) | 1.38 | 1.44 | 1.15 |
Ramachandran plot (%) | |||
Most favored | 96.1 | 97.3 | 98.0 |
Allowed | 2.9 | 1.6 | 1.4 |
Average B-values (Å2) | |||
Protein | 69.7 | 52.8 | 36.7 |
Ligands | |||
SAH | 47.7 | 31.2 | |
3HK | 33.1 | ||
Water | 48.2 | 41.6 | |
