Data quality metrics extracted from 4xtj.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": "6eb1fdd0988753add2268ec87811b2ef",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 87.52,
    "b": 140.91,
    "c": 79.84,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.230,1.920],
    "number_observations": 199461,
    "number_observations_unique": 37803,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "R(pim)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 18.500
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 5.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.920],
      "number_observations": 14033,
      "number_observations_unique": 2668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.915
        },
        {
          "type": "R(pim)",
          "value": 0.434
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.699
        }
      ]
    },
    {
      "resolution_limits": [35.230,8.590],
      "number_observations": 2072,
      "number_observations_unique": 449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "I/SigI",
          "value": 58.900
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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