1ZTV

Crystal structure of (29342463) from Enterococcus faecalis V583 at 3.10 Å resolution

There are several datasets available from the JCSG dataset archive (one needs an account for that!). The XDS data reductions are here.

native:

• 11258_1 : I/sigmaI for individual reflections (the fine-resolution list in CORRECT.LP) drops below 1 at 3.0 Å resolution. Space group is P212121 with a=91.91 b=92.50 c=119.60 Å. This corresponds to the deposited structure.

MAD:

• 11859_1_E1, 11859_1_E2, 11859_1_E3: at wavelengths of 0.979694, 1.019859, 0.979571 (from the headers) these correspond to inflection, remote low and peak of a SeMet MAD experiment (these are guesses). This crystal is space group P65, with cell parameters a=b=114.28, c=52.4 Å.

These data can be nicely analyzed using the hkl2map GUI.

SHELXC (Versions 2006/3) reports

Correlation coefficients (%) between signed anomalous differences
Resl.   Inf - 8.0 - 6.0 - 5.0 - 4.2 - 4.0 - 3.8 - 3.6 - 3.4 - 3.2 - 3.0 - 2.80
LREM/PEAK  46.7  19.3  20.8  20.0   4.0   0.9  10.4   9.2   2.5  12.6   2.1
LREM/INFL  54.1  29.8  24.1  16.3   1.1   6.4   9.8  12.3   2.2   2.3   0.6
PEAK/INFL  90.5  77.8  72.5  63.2  61.6  53.7  44.0  44.0  40.9  34.3  30.5

Searching 8 sites (after counting the Met in the sequence, and omitting the N-terminal one) with SHELXD-2006/3 with data to 3.3 A:

SHELXE (290 residues, solvent content calculated as ) suggests P65 instead of P61:

The structure can almost be considered solved, and (for this resolution) the density is quite nice:

References

• Pape T & Schneider TR (2004). HKL2MAP: a graphical user interface for phasing with SHELX programs. J. Appl. Cryst. 37:843-844.
• SHELXC: Sheldrick GM (2003). Goettingen University.
• SHELXD: Schneider TR, Sheldrick GM (2002). Substructure solution with SHELXD. Acta Cryst. D58:1772-1779.
• SHELXE: Sheldrick GM (2002). Macromolecular phasing with SHELXE. Z. Kristallogr. 217:644-650.