Data quality metrics extracted from 8s6q.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": "83bef9b86ac73ff996651e9fff9dd548",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 75.90,
    "b": 75.90,
    "c": 162.01,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.,1.7],
    "number_observations_unique": 52968,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "R(meas)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 12.99
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.9990000000000001
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.8,1.70],
      "number_observations_unique": 8166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.39
        },
        {
          "type": "R(meas)",
          "value": 1.501
        },
        {
          "type": "CC(1/2)",
          "value": 0.87
        }
      ]
    },
    {
      "resolution_limits": [2.0,1.80],
      "number_observations_unique": 11909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.532
        },
        {
          "type": "R(meas)",
          "value": 0.573
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.3,2.00],
      "number_observations_unique": 11031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.8,2.30],
      "number_observations_unique": 9527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.4,2.80],
      "number_observations_unique": 5298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052000000000000005
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.6,3.40],
      "number_observations_unique": 4078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040999999999999995
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.9,4.60],
      "number_observations_unique": 1501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037000000000000005
        },
        {
          "type": "R(meas)",
          "value": 0.04
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [8.0,5.90],
      "number_observations_unique": 832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037000000000000005
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [12.0,8.00],
      "number_observations_unique": 419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [50.0,12.00],
      "number_observations_unique": 207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028999999999999998
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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