Table 1. Summary of Diffraction and refinement statistics of AspBHI crystals.
| Data collection | Native | Hg-soaked (L228M) | Se-substituted (L228M) |
|---|---|---|---|
| Space group | P62 | P62 | P62 |
| Cell dimensions | α = β = 90°, γ = 120° | α = β = 90°, γ = 120° | α = β = 90°, γ = 120° |
| a (Å) = | 195.09 | 193.55 | 194.48 |
| b (Å) = | 195.09 | 193.55 | 194.48 |
| c (Å) = | 81.45 | 80.96 | 82.03 |
| Beamline (SERCAT) | APS 22-BM | APS 24-ID-E | APS 24-ID-E |
| Wavelength (Å) | 1.06296 | 0.97919 | 0.97919 |
| Resolution (Å)* | 30.74–2.89(2.99–2.89) | 33.33–2.79(2.89–2.79) | 34.95–3.22(3.34–3.22) |
| aRmerge* | 0.116 (0.820) | 0.136 (0.663) | 0.124(0.590) |
| b<I/σI>* | 19.7 (3.0) | 13.9 (3.1) | 16.9(3.8) |
| Completeness (%)* | 100.0 (100.0) | 100.0 (100.0) | 100.0(100.0) |
| Redundancy* | 10.9 (10.4) | 7.0 (6.8) | 10.0(8.9) |
| Observed reflections | 437,647 | 304,887 | 288,668 |
| Unique reflections* | 40,065 (3973) | 43,261(4292)(40,583 I+ and I− pairs) | 28,794 (2873)(27,087 I+ and I− pairs) |
| Mean FOM (SAD) after refinement: | 0.28 | 0.26 | |
| FOM (MIRAS): | 0.36 | ||
| Density Modification (MIRAS), R-factor: | 0.2693 | ||
| Refinement | |||
| Resolution (Å) | 2.89 | ||
| No. reflections | 39,996 | ||
| cRwork/dRfree | 0.196/0.236 | ||
| No. Atoms | |||
| Protein | 6046 (A and B) and 3377 (C and D) | ||
| Phosphate Ion | 40 | ||
| Water | 53 | ||
| B Factors (Å2) | |||
| Protein | 51.7 (A and B) and 57.1 (C and D without the C-termianl disordered domains) | ||
| Phosphate Ion | 75.0 | ||
| Water | 45.1 | ||
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.004 | ||
| Bond angles (°) | 0.87 | ||
*Values in parenthesis correspond to highest resolution shell.
aRmerge = |I − <I>|/I, where I is the observed intensity and <I> is the averaged intensity from multiple observations.
b<I/σI> = averaged ratio of the intensity (I) to the error of the intensity (σI).
cRwork = |Fobs − Fcal|/|Fobs|, where Fobs and Fcal are the observed and calculated structure factors, respectively.
dRfree was calculated using a randomly chosen subset (5%) of the reflections not used in refinement.