Data quality metrics extracted from 8r1i.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": "573048bb4bdb6fcf4acb57e40b6b7aa8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.352,
    "b": 41.595,
    "c": 72.243,
    "alpha": 90.00,
    "beta": 104.34,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.10,1.46],
    "number_observations_unique": 42558,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "R(meas)",
        "value": 0.0580
      },
      {
        "type": "I/SigI",
        "value": 14.21
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 3.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.55,1.46],
      "number_observations_unique": 13217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.707
        },
        {
          "type": "R(meas)",
          "value": 0.839
        },
        {
          "type": "CC(1/2)",
          "value": 0.696
        }
      ]
    },
    {
      "resolution_limits": [1.65,1.55],
      "number_observations_unique": 12504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.35
        },
        {
          "type": "R(meas)",
          "value": 0.416
        },
        {
          "type": "CC(1/2)",
          "value": 0.883
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.65],
      "number_observations_unique": 11681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.79],
      "number_observations_unique": 10765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.19,1.96],
      "number_observations_unique": 9819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.19],
      "number_observations_unique": 8567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.09,2.52],
      "number_observations_unique": 7292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.36,3.09],
      "number_observations_unique": 5612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0290
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [32.10,4.36],
      "number_observations_unique": 3136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0270
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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