Data quality metrics extracted from 8spf.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": "ab2f70e9bb2a0be35c219c1bc7e1820b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 61.134,
    "b": 83.884,
    "c": 100.345,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.2],
    "number_observations_unique": 26715,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "R(meas)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 15.83
      },
      {
        "type": "Completeness",
        "value": 99.1
      },
      {
        "type": "Redundancy",
        "value": 6.4
      },
      {
        "type": "CC(1/2)",
        "value": 1.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.33,2.20],
      "number_observations_unique": 4056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.016
        },
        {
          "type": "R(meas)",
          "value": 2.279
        },
        {
          "type": "CC(1/2)",
          "value": 0.3
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.33],
      "number_observations_unique": 3997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.126
        },
        {
          "type": "R(meas)",
          "value": 1.224
        },
        {
          "type": "CC(1/2)",
          "value": 0.629
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.49],
      "number_observations_unique": 3770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.585
        },
        {
          "type": "R(meas)",
          "value": 0.633
        },
        {
          "type": "CC(1/2)",
          "value": 0.8690000000000001
        }
      ]
    },
    {
      "resolution_limits": [2.95,2.69],
      "number_observations_unique": 3483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "R(meas)",
          "value": 0.344
        },
        {
          "type": "CC(1/2)",
          "value": 0.9570000000000001
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.95],
      "number_observations_unique": 3153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.8,3.29],
      "number_observations_unique": 2818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.65,3.80],
      "number_observations_unique": 2389,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.040999999999999995
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [6.53,4.65],
      "number_observations_unique": 1904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [50,6.53],
      "number_observations_unique": 1145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022000000000000002
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    }
  ]

}
  

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


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