Data quality metrics extracted from 21tj.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "3b543a33a74431543d583059021a4070",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 61.930,
    "b": 76.870,
    "c": 155.145,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.03],
    "number_observations": 205112,
    "number_observations_unique": 47594,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "R(meas)",
        "value": 0.082
      },
      {
        "type": "R(pim)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 11.2
      },
      {
        "type": "Completeness",
        "value": 98.0
      },
      {
        "type": "Redundancy",
        "value": 4.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.10,2.03],
      "number_observations_unique": 4228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.554
        },
        {
          "type": "R(meas)",
          "value": 0.640
        },
        {
          "type": "R(pim)",
          "value": 0.314
        },
        {
          "type": "Completeness",
          "value": 88.7
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.780
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.10],
      "number_observations_unique": 4631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.458
        },
        {
          "type": "R(meas)",
          "value": 0.520
        },
        {
          "type": "R(pim)",
          "value": 0.240
        },
        {
          "type": "Completeness",
          "value": 96.2
        },
        {
          "type": "Redundancy",
          "value": 4.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.860
        }
      ]
    },
    {
      "resolution_limits": [2.29,2.19],
      "number_observations_unique": 4722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(meas)",
          "value": 0.391
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 4.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [2.41,2.29],
      "number_observations_unique": 4768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "R(meas)",
          "value": 0.311
        },
        {
          "type": "R(pim)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 4.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.41],
      "number_observations_unique": 4773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 4.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.76,2.56],
      "number_observations_unique": 4817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 4.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.03,2.76],
      "number_observations_unique": 4803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 4.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.47,3.03],
      "number_observations_unique": 4881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 4.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.37,3.47],
      "number_observations_unique": 4889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 4.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.37],
      "number_observations_unique": 5082,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 4.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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