Data quality metrics extracted from 8pup.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": "ebc31f0faf9516153d4a04b59a85703d",
  "space_group_name": "P 64 2 2",
  "unit_cell": {
    "a": 73.95,
    "b": 73.95,
    "c": 126.61,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.93],
    "number_observations_unique": 28879,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "R(meas)",
        "value": 0.10099999999999999
      },
      {
        "type": "I/SigI",
        "value": 19.85
      },
      {
        "type": "Completeness",
        "value": 99.0
      },
      {
        "type": "Redundancy",
        "value": 17.2
      },
      {
        "type": "CC(1/2)",
        "value": 1.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.05,1.93],
      "number_observations_unique": 4494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.167
        },
        {
          "type": "R(meas)",
          "value": 2.331
        },
        {
          "type": "CC(1/2)",
          "value": 0.29600000000000004
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.05],
      "number_observations_unique": 4375,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.115
        },
        {
          "type": "R(meas)",
          "value": 1.167
        },
        {
          "type": "CC(1/2)",
          "value": 0.74
        }
      ]
    },
    {
      "resolution_limits": [2.36,2.19],
      "number_observations_unique": 4108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.6779999999999999
        },
        {
          "type": "R(meas)",
          "value": 0.6970000000000001
        },
        {
          "type": "CC(1/2)",
          "value": 0.94
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.36],
      "number_observations_unique": 3795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "R(meas)",
          "value": 0.445
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.89,2.59],
      "number_observations_unique": 3416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.34,2.89],
      "number_observations_unique": 3044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.08,3.34],
      "number_observations_unique": 2557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057999999999999996
        },
        {
          "type": "R(meas)",
          "value": 0.059000000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    },
    {
      "resolution_limits": [5.75,4.08],
      "number_observations_unique": 1978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.04
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    },
    {
      "resolution_limits": [50,5.75],
      "number_observations_unique": 1112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "CC(1/2)",
          "value": 1.0
        }
      ]
    }
  ]

}
  

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


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