Data quality metrics extracted from 8t84.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": "b76a3baac55b89fbc9140036c89baa1a",
  "space_group_name": "P -1",
  "unit_cell": {
    "a": 9.42,
    "b": 11.22,
    "c": 21.12,
    "alpha": 96.565,
    "beta": 89.572,
    "gamma": 94.951
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.981,1.1],
    "number_observations_unique": 2980,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.174
      },
      {
        "type": "R(meas)",
        "value": 0.186
      },
      {
        "type": "I/SigI",
        "value": 4.88
      },
      {
        "type": "Completeness",
        "value": 85.8
      },
      {
        "type": "Redundancy",
        "value": 6.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.16,1.10],
      "number_observations_unique": 224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.897
        },
        {
          "type": "R(meas)",
          "value": 2.09
        },
        {
          "type": "CC(1/2)",
          "value": 0.627
        }
      ]
    },
    {
      "resolution_limits": [1.23,1.16],
      "number_observations_unique": 357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.145
        },
        {
          "type": "R(meas)",
          "value": 1.242
        },
        {
          "type": "CC(1/2)",
          "value": 0.889
        }
      ]
    },
    {
      "resolution_limits": [1.31,1.23],
      "number_observations_unique": 397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.032
        },
        {
          "type": "R(meas)",
          "value": 1.107
        },
        {
          "type": "CC(1/2)",
          "value": 0.878
        }
      ]
    },
    {
      "resolution_limits": [1.42,1.31],
      "number_observations_unique": 424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.734
        },
        {
          "type": "R(meas)",
          "value": 0.786
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [1.56,1.42],
      "number_observations_unique": 385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.448
        },
        {
          "type": "R(meas)",
          "value": 0.48
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [1.74,1.56],
      "number_observations_unique": 326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "R(meas)",
          "value": 0.34
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.74],
      "number_observations_unique": 298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "R(meas)",
          "value": 0.264
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.01],
      "number_observations_unique": 258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "CC(1/2)",
          "value": 0.99
        }
      ]
    },
    {
      "resolution_limits": [3.48,2.46],
      "number_observations_unique": 203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [20.981,3.48],
      "number_observations_unique": 108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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