Data quality metrics extracted from 8s46.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": "3751dfd1283e26f4051e3ee98ba538f5",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 39.79,
    "b": 64.65,
    "c": 130.02,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.84,1.99],
    "number_observations_unique": 44332,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "R(meas)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 11.58
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 4.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.9990000000000001
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.09,1.99],
      "number_observations_unique": 6079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.589
        },
        {
          "type": "R(meas)",
          "value": 2.9330000000000003
        },
        {
          "type": "CC(1/2)",
          "value": 0.401
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.09],
      "number_observations_unique": 4964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.536
        },
        {
          "type": "R(meas)",
          "value": 1.742
        },
        {
          "type": "CC(1/2)",
          "value": 0.612
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.19],
      "number_observations_unique": 7706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.7909999999999999
        },
        {
          "type": "R(meas)",
          "value": 0.899
        },
        {
          "type": "CC(1/2)",
          "value": 0.8640000000000001
        }
      ]
    },
    {
      "resolution_limits": [8.0,2.39],
      "number_observations_unique": 24921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [14.0,8.00],
      "number_observations_unique": 540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "R(meas)",
          "value": 0.017
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    },
    {
      "resolution_limits": [17.0,14.00],
      "number_observations_unique": 60,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.013000000000000001
        },
        {
          "type": "R(meas)",
          "value": 0.015
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    },
    {
      "resolution_limits": [50.0,17.00],
      "number_observations_unique": 62,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    }
  ]

}
  

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


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