[Layout]: ALBA XALOC 2015

[jamesrhester]

Facility name

Alba

Beamline name

XALOC

Is updated?

• [ ] Is an update

Start date

2015-04-19

Finish date

No response

Principal axis orientation

0

Goniometer axes

angle, a

Rotation axis name

angle

kappa

No response

Image orientation

top left

Fast direction

horizontal

Pixel size

0.172, 0.172

Number of pixels

2463, 2527

Detector axes

No response

xds.inp

No response

Data DOI

https://zenodo.org/record/820648/files/PDB_5J1G_NATIVE_diffraction_images.tgz

Comments

The only unknown for the beamline geometry is the direction of the rotation axis. The present submission is a guess in order to generate a geometry for testing. Also, the miniCBF files at the above location do not indicate the oscillation axis beyond the cryptic "X, CW" notation. The PHI axis is fixed at zero for all scans, so presumably something like omega is scanned.

[jamesrhester]

Initial untested output of latest issue_to_imgcif.jl

_audit.block_id Alba_XALOC
_diffrn_source.beamline XALOC
_diffrn_source.facility Alba
    loop_
      _axis.id
      _axis.type
      _axis.equipment
      _axis.depends_on
      _axis.vector[1]
      _axis.vector[2]
      _axis.vector[3]
      _axis.offset[1]
      _axis.offset[2]
      _axis.offset[3]
         angle      rotation     goniometer  .          1   0  0   0
         0                        0
         source     .            source      .          0   0  1   0
         0                        0
         gravity    .            gravity     .          0   1  0   0
         0                        0
         two_theta  rotation     detector    .          1   0  0   0
         0                        0
         trans      translation  detector    two_theta  0   0  -1  0
         0                        0
         detx       translation  detector    trans      -1  0  0   211.81800
         -217.32200               0
         dety       translation  detector    detx       0   1  0   0
         0                        0
    loop_
      _array_structure_list_axis.axis_id
      _array_structure_list_axis.axis_set_id
      _array_structure_list_axis.displacement
      _array_structure_list_axis.displacement_increment
         detx                  1                  0.086                  0.172
         dety                  2                  0.086                  0.172
    loop_
      _array_structure_list.array_id
      _array_structure_list.axis_set_id
      _array_structure_list.dimension
      _array_structure_list.direction
      _array_structure_list.index
      _array_structure_list.precedence
         1          1          2463          increasing          1          1
         1          2          2527          increasing          2          2
    loop_
      _diffrn_detector.id
      _diffrn_detector.number_of_axes
         1                        2
    loop_
      _diffrn_detector_axis.axis_id
      _diffrn_detector_axis.detector_id
         detx                     1
         dety                     1

[jamesrhester]

Confirmed that the rotation direction is the opposite of the direction initially guessed above, and the beam centre is noticeably different to the exact centre of the detector. The middle image below is with reversed x axis direction, the final image is as per above.

Based on this the revised description is:

_audit.block_id Alba_XALOC
_diffrn_source.beamline XALOC
_diffrn_source.facility Alba
    loop_
      _axis.id
      _axis.type
      _axis.equipment
      _axis.depends_on
      _axis.vector[1]
      _axis.vector[2]
      _axis.vector[3]
      _axis.offset[1]
      _axis.offset[2]
      _axis.offset[3]
         angle      rotation     goniometer  .          1   0  0   0
         0                        0
         source     .            source      .          0   0  1   0
         0                        0
         gravity    .            gravity     .          0   -1  0   0
         0                        0
         two_theta  rotation     detector    .          1   0  0   0
         0                        0
         trans      translation  detector    two_theta  0   0  -1  0
         0                        0
         detx       translation  detector    trans      1  0  0   -212.81800
         224.12200               0
         dety       translation  detector    detx       0   -1  0   0
         0                        0
    loop_
      _array_structure_list_axis.axis_id
      _array_structure_list_axis.axis_set_id
      _array_structure_list_axis.displacement
      _array_structure_list_axis.displacement_increment
         detx                  1                  0.086                  0.172
         dety                  2                  0.086                  0.172
    loop_
      _array_structure_list.array_id
      _array_structure_list.axis_set_id
      _array_structure_list.dimension
      _array_structure_list.direction
      _array_structure_list.index
      _array_structure_list.precedence
         1          1          2463          increasing          1          1
         1          2          2527          increasing          2          2
    loop_
      _diffrn_detector.id
      _diffrn_detector.number_of_axes
         1                        2
    loop_
      _diffrn_detector_axis.axis_id
      _diffrn_detector_axis.detector_id
         detx                     1
         dety                     1