Table 1. Data collection and refinement statistics.
| Structure
|
Wavelength
|
|||||||
|---|---|---|---|---|---|---|---|---|
| Substrate-free | Hcy | Hcy+CH3-H4folate | Oxidized | Oxidized* | λ1 (remote) | λ2 (edge) | λ3 (peak) | |
| Crystal/data | ||||||||
| Resolution, Å | 1.65 | 1.65 | 1.90 | 2.10 | 3.10 | 2.00 | 2.16 | 2.16 |
| Unique reflections | 141,673 | 147,923 | 97,473 | 58,895 | 45,652 | 87,460 | 65,278 | 63,847 |
| Redundancy | 5.1 | 5.8 | 2.2 | 9.2 | 2.6 | 7.5 | 7.1 | 5.3 |
| Completeness, % | 93.1 (82.5) | 99.4 (99.8) | 92.6 (85.2) | 100.0 (100.0) | 89.4 (63.6) | 99.0 (99.3) | 96.7 (74.7) | 93.7 (59.3) |
| I/σ(I) | 15.32 (2.79) | 17.50 (2.96) | 9.86 (3.06) | 25.01/(8.95) | 12.32 (2.54) | 17.0 (8.0) | 13.5 (4.1) | 11.9 (2.2) |
| Rsym | 0.064 (0.424) | 0.064 (0.408) | 0.069 (0.406) | 0.054 (0.222) | 0.074 (0.263) | 0.058 (0.209) | 0.071 (0.308) | 0.077 (0.423) |
| Refinement | ||||||||
| Rwork† | 0.217 | 0.211 | 0.230 | 0.195 | 0.205 | 0.242 | — | — |
| Rfree† | 0.236 | 0.239 | 0.270 | 0.238 | 0.248 | 0.280 | — | — |
| Average B factors, Å2 | ||||||||
| Model atoms | 28.66 | 30.79 | 39.21 | 31.57 | 53.36 | 44.78 | — | — |
| rms deviation | ||||||||
| Bond lengths, Å | 0.0061 | 0.0131 | 0.0154 | 0.0058 | 0.0077 | 0.0060 | — | — |
| Bond angles, ° | 1.319 | 1.687 | 1.691 | 1.346 | 1.360 | 1.288 | — | — |
*
Space group P212121, a = 92.58 Å, b = 169.02 Å, c = 174.28 Å.
†
, where Fobs and Fcalc are observed and calculated structure factor amplitudes. Rfree was calculated from a randomly selected 10% of all data.