Data quality metrics extracted from 9kth.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "2d9fdbd25681bf2fa3e8cdc045474243",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 48.448,
    "b": 49.645,
    "c": 117.750,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.28215],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.95,1.9],
    "number_observations_unique": 22912,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.142
      },
      {
        "type": "R(meas)",
        "value": 0.145
      },
      {
        "type": "I/SigI",
        "value": 19.48
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 13.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.0,1.90],
      "number_observations_unique": 3154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.803
        },
        {
          "type": "R(meas)",
          "value": 0.819
        },
        {
          "type": "CC(1/2)",
          "value": 0.94
        }
      ]
    },
    {
      "resolution_limits": [2.1,2.00],
      "number_observations_unique": 2644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.587
        },
        {
          "type": "R(meas)",
          "value": 0.599
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.0,2.10],
      "number_observations_unique": 11027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "R(meas)",
          "value": 0.228
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.0,3.00],
      "number_observations_unique": 3443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.5,4.00],
      "number_observations_unique": 759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.06
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.0,4.50],
      "number_observations_unique": 497,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.0,5.00],
      "number_observations_unique": 556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [10.0,6.00],
      "number_observations_unique": 643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [37.95,10.00],
      "number_observations_unique": 189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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