Data quality metrics extracted from 6s7j.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": "7c02291433285edc5be59e5146cff7ef",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 76.906,
    "b": 76.956,
    "c": 177.567,
    "alpha": 78.09,
    "beta": 82.02,
    "gamma": 79.78
  },
  "wavelengths": [0.99900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.260,2.200],
    "number_observations": 1055507,
    "number_observations_unique": 190138,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.219
      },
      {
        "type": "R(meas)",
        "value": 0.242
      },
      {
        "type": "R(pim)",
        "value": 0.100
      },
      {
        "type": "I/SigI",
        "value": 5.900
      },
      {
        "type": "Completeness",
        "value": 96.100
      },
      {
        "type": "Redundancy",
        "value": 5.600
      },
      {
        "type": "CC(1/2)",
        "value": 0.978
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.240,2.200],
      "number_observations": 43770,
      "number_observations_unique": 8832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.870
        },
        {
          "type": "R(meas)",
          "value": 0.973
        },
        {
          "type": "R(pim)",
          "value": 0.422
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 90.700
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.483
        }
      ]
    },
    {
      "resolution_limits": [49.260,12.050],
      "number_observations": 7668,
      "number_observations_unique": 1187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 11.700
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    }
  ]

}
  

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


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