1RQW

Thaumatin structure solution from either 2-wavelength MAD, or from the single wavelengths

The peak and inflection datasets (360 images each) are available from the EMBL Hamburg website. The XDS data reductions are here.

Data reduction was performed starting with the template for the MarCCD 225 detector, changing

ORGX=1533 ORGY=1536
DETECTOR_DISTANCE=200
OSCILLATION_RANGE=0.5
X-RAY_WAVELENGTH=0.91878 ! peak
! X-RAY_WAVELENGTH=0.9196 ! inflection
NAME_TEMPLATE_OF_DATA_FRAMES=../peak/thau_peak_1_???.mccd DIRECT  TIFF
! NAME_TEMPLATE_OF_DATA_FRAMES=../inf/thau_inf_1_???.mccd DIRECT  TIFF
DATA_RANGE=1 360
SPACE_GROUP_NUMBER=92
UNIT_CELL_CONSTANTS= 57.8 57.8 150. 90 90 90
FRIEDEL'S_LAW=FALSE
VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=9000. 30000.

SAD: Peak data alone

The structure was solved using the hkl2map GUI. Based on

I decided to use 3.3 Å as a suitable cutoff for solving the substructure. SHELXD then found

and SHELXE produced useful phases: