Data quality metrics extracted from 7ptj.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": "9c6f9ac519224e77c0d251ddc4aaebaf",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 128.521,
    "b": 207.007,
    "c": 116.833,
    "alpha": 90.00,
    "beta": 110.29,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [109.580,2.100],
    "number_observations": 306519,
    "number_observations_unique": 157660,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "R(meas)",
        "value": 0.092
      },
      {
        "type": "R(pim)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 5.500
      },
      {
        "type": "Completeness",
        "value": 95.000
      },
      {
        "type": "Redundancy",
        "value": 1.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.830,1.800],
      "number_observations": 23433,
      "number_observations_unique": 12276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.606
        },
        {
          "type": "R(meas)",
          "value": 2.193
        },
        {
          "type": "R(pim)",
          "value": 1.485
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.124
        }
      ]
    },
    {
      "resolution_limits": [109.580,9.860],
      "number_observations": 2775,
      "number_observations_unique": 1528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 18.400
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 1.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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


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