Data quality metrics extracted from 8sk1.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": "b735e169671970e051d0963d35134c97",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 41.456,
    "b": 66.082,
    "c": 117.667,
    "alpha": 90.00,
    "beta": 91.17,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.0,2.0],
    "number_observations_unique": 19593,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.138
      },
      {
        "type": "R(pim)",
        "value": 0.093
      },
      {
        "type": "I/SigI",
        "value": 2.14
      },
      {
        "type": "Completeness",
        "value": 88.7
      },
      {
        "type": "Redundancy",
        "value": 2.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.961
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [30.0,4.31],
      "number_observations_unique": 2167,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 6.89
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.42],
      "number_observations_unique": 2174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 2.97
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "number_observations_unique": 2046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 4.88
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "number_observations_unique": 1953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "R(pim)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 3.89
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "number_observations_unique": 11709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "R(pim)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 3.07
        },
        {
          "type": "CC(1/2)",
          "value": 0.805
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "number_observations_unique": 1831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "R(pim)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 2.88
        },
        {
          "type": "CC(1/2)",
          "value": 0.862
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "number_observations_unique": 1854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "R(pim)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 2.60
        },
        {
          "type": "CC(1/2)",
          "value": 0.766
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "number_observations_unique": 1942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "R(pim)",
          "value": 0.372
        },
        {
          "type": "I/SigI",
          "value": 1.90
        },
        {
          "type": "CC(1/2)",
          "value": 0.633
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "number_observations_unique": 1948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.581
        },
        {
          "type": "R(pim)",
          "value": 0.434
        },
        {
          "type": "I/SigI",
          "value": 1.48
        },
        {
          "type": "CC(1/2)",
          "value": 0.603
        }
      ]
    },
    {
      "resolution_limits": [2.07,2.00],
      "number_observations_unique": 1969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.767
        },
        {
          "type": "R(pim)",
          "value": 0.595
        },
        {
          "type": "I/SigI",
          "value": 1.08
        },
        {
          "type": "CC(1/2)",
          "value": 0.390
        }
      ]
    }
  ]

}
  

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


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