Data quality metrics extracted from 7s2s.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": "995d99f415b113a20b39b4ac1b70ce0c",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 42.698,
    "b": 69.505,
    "c": 91.721,
    "alpha": 99.566,
    "beta": 99.854,
    "gamma": 90.191
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.530,1.920],
    "number_observations": 263682,
    "number_observations_unique": 73848,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(meas)",
        "value": 0.119
      },
      {
        "type": "R(pim)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 7.800
      },
      {
        "type": "Completeness",
        "value": 94.500
      },
      {
        "type": "Redundancy",
        "value": 3.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.920],
      "number_observations": 14265,
      "number_observations_unique": 4228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.358
        },
        {
          "type": "R(meas)",
          "value": 1.606
        },
        {
          "type": "R(pim)",
          "value": 0.848
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 73.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.556
        }
      ]
    },
    {
      "resolution_limits": [44.530,8.590],
      "number_observations": 3018,
      "number_observations_unique": 857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 29.000
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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