Data quality metrics extracted from 8s4a.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": "6210c9f56dda3bb4a6851ac08e60e439",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 41.70,
    "b": 64.46,
    "c": 128.69,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.54,2.23],
    "number_observations_unique": 31425,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.129
      },
      {
        "type": "R(meas)",
        "value": 0.149
      },
      {
        "type": "I/SigI",
        "value": 8.04
      },
      {
        "type": "Completeness",
        "value": 96.1
      },
      {
        "type": "Redundancy",
        "value": 3.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.33,2.23],
      "number_observations_unique": 3897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.486
        },
        {
          "type": "R(meas)",
          "value": 1.7409999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.37
        }
      ]
    },
    {
      "resolution_limits": [2.43,2.33],
      "number_observations_unique": 3224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.208
        },
        {
          "type": "R(meas)",
          "value": 1.413
        },
        {
          "type": "CC(1/2)",
          "value": 0.479
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.43],
      "number_observations_unique": 5106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.883
        },
        {
          "type": "R(meas)",
          "value": 1.033
        },
        {
          "type": "CC(1/2)",
          "value": 0.593
        }
      ]
    },
    {
      "resolution_limits": [8.0,2.63],
      "number_observations_unique": 18499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.11599999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [14.0,8.00],
      "number_observations_unique": 579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.037000000000000005
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [17.0,14.00],
      "number_observations_unique": 56,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.036000000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [50.0,17.00],
      "number_observations_unique": 64,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.040999999999999995
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    }
  ]

}
  

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


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