Table 4.
Summary of X-ray Data Collection from SERCAT Beamline 22-ID at Wavelength = 1Å and Refinement Statisticsa
| GLP/12a/SAH | crystal #1 | crystal #2 |
|---|---|---|
| PDB ID | 6MBO | 6MBP |
| space group | P212121 | P3121 |
| cell dimensions (Å) | 87.73, 88.31, 95.12 | 95.51, 95.51, 147.20 |
| α, β, γ (deg) | 90, 90, 90 | 90, 90, 120 |
| resolution (Å) | 40.05–1.59 (1.65–1.59) | 45.42–1.95 (2.02–1.95) |
| Rmergeb | 0.149 (0.992) | 0.115 (1.049) |
| Rpim | 0.056 (0.507) | 0.038 (0.396) |
| CC1/2, CC | (0.581, 0.857) | (0.836, 0.954) |
| ⟨I/σI⟩c | 12.7 (2.0) | 20.8 (2.8) |
| completeness (%) | 94.6 (80.7) | 99.9 (99.9) |
| redundancy | 6.9 (3.4) | 9.7 (7.8) |
| observed reflections | 651 718 | 554 092 |
| unique reflections | 94 094 (7940) | 57 332 (5656) |
| Bijvoet pairs (I+, I−) | 80 882 | 52 291 |
| refinement | ||
| resolution (Å) | 1.59 | 1.95 |
| no. of reflections | 93 834 | 57 287 |
| Rworkd/Rfreee | 0.184/0.193 | 0.178/0.193 |
| no. of atoms (two complexes per asymmetric unit) | ||
| protein | 4206 | 4292 |
| AdoHcy (or SAH) | 52 | 52 |
| EML741 (active site) | 76 | 76 |
| EML741 (nonspecific) | 76 | |
| Zn(II) | 8 | 8 |
| solvent | 651 | 464 |
| B factors (Å2) | ||
| protein | 22.5 | 38.6 |
| AdoHcy (or SAH) | 19.5 | 40.2 |
| EML741 (active site) | 26.0 | 45.5 |
| EML741 (nonspecific) | 65.7 | |
| Zn(II) | 18.4 | 29.1 |
| solvent | 36.1 | 44.8 |
| rms deviations | ||
| bond lengths (Å) | 0.011 | 0.009 |
| bond angles (deg) | 1.3 | 1.0 |
a
Values in parenthesis correspond to the highest-resolution shell.
b
Rmerge = Σ|I − ⟨I⟩|/ΣI, where I is the observed intensity and ⟨I⟩ is the averaged intensity from multiple observations.
c
⟨I/σI⟩ = averaged ratio of the intensity (I) to the error of the intensity (σI).
d
Rwork = Σ|Fobs − Fcal|/Σ|Fobs|, where Fobs and Fcal are the observed and calculated structure factors, respectively.
e
Rfree was calculated using a randomly chosen subset (5%) of the reflections not used in refinement.