Data quality metrics extracted from 8khq.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": "e81df759eb0384b84afc33b02e72e559",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 72.262,
    "b": 119.114,
    "c": 412.429,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97853],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40,2.69],
    "number_observations_unique": 99655,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "R(meas)",
        "value": 0.10400000000000001
      },
      {
        "type": "I/SigI",
        "value": 16.46
      },
      {
        "type": "Completeness",
        "value": 99.7
      },
      {
        "type": "Redundancy",
        "value": 6.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.9990000000000001
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.79,2.69],
      "number_observations_unique": 15738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.828
        },
        {
          "type": "R(meas)",
          "value": 0.895
        },
        {
          "type": "CC(1/2)",
          "value": 0.778
        }
      ]
    },
    {
      "resolution_limits": [3.05,2.85],
      "number_observations_unique": 14925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.523
        },
        {
          "type": "R(meas)",
          "value": 0.5670000000000001
        },
        {
          "type": "CC(1/2)",
          "value": 0.9009999999999999
        }
      ]
    },
    {
      "resolution_limits": [3.29,3.05],
      "number_observations_unique": 14002,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "R(meas)",
          "value": 0.33899999999999997
        },
        {
          "type": "CC(1/2)",
          "value": 0.9620000000000001
        }
      ]
    },
    {
      "resolution_limits": [3.61,3.29],
      "number_observations_unique": 12886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.17600000000000002
        },
        {
          "type": "R(meas)",
          "value": 0.19
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.03,3.61],
      "number_observations_unique": 11653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.10300000000000001
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.64,4.03],
      "number_observations_unique": 10385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [5.67,4.64],
      "number_observations_unique": 8901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [7.93,5.67],
      "number_observations_unique": 7003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.040999999999999995
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [8.34,7.93],
      "number_observations_unique": 4162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.027000000000000003
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    }
  ]

}
  

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


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