Data quality metrics extracted from 6sop.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "9e4985005465eadad3fc5e5c2389ee9f",
  "space_group_name": "F 4 3 2",
  "unit_cell": {
    "a": 176.89,
    "b": 176.89,
    "c": 176.89,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [53.334,1.930],
    "number_observations_unique": 18382,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.103
      },
      {
        "type": "R(meas)",
        "value": 0.111
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 11.100
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 7.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.980,1.930],
      "number_observations": 9355,
      "number_observations_unique": 1327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.736
        },
        {
          "type": "R(meas)",
          "value": 1.875
        },
        {
          "type": "R(pim)",
          "value": 0.700
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.436
        }
      ]
    },
    {
      "resolution_limits": [53.330,8.630],
      "number_observations": 1447,
      "number_observations_unique": 268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 32.000
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 53.334 53.330 53.330
High resolution limit [Å] 1.930 8.630 8.630
R(merge) 0.1030 0.0610 0.0610
R(meas) 0.1110 0.0660 0.0660
R(pim) 0.0410 0.0260 0.0260
CC(1/2) 0.997 0.995 0.995
Completeness [%] 99.9 98.6 98.6
Multiplicity 7.0 5.4 5.4


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
53.330-8.630 0.0610 0.0660 0.0260 0.995 98.6 5.4
1.980-1.930 1.7360 1.8750 0.7000 0.436 100.0 7.0