Data quality metrics extracted from 8pnl.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": "1388f08e8d443127edd90b95b0659811",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.78,
    "b": 160.70,
    "c": 82.96,
    "alpha": 90.00,
    "beta": 109.01,
    "gamma": 90.00
  },
  "wavelengths": [0.99900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.70,2.7],
    "number_observations_unique": 39032,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.095
      },
      {
        "type": "R(meas)",
        "value": 0.107
      },
      {
        "type": "I/SigI",
        "value": 8.77
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 4.65
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.77,2.70],
      "number_observations_unique": 2911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.638
        },
        {
          "type": "R(meas)",
          "value": 1.838
        },
        {
          "type": "CC(1/2)",
          "value": 0.347
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.77],
      "number_observations_unique": 2802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.345
        },
        {
          "type": "R(meas)",
          "value": 1.509
        },
        {
          "type": "CC(1/2)",
          "value": 0.416
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.85],
      "number_observations_unique": 2731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.996
        },
        {
          "type": "R(meas)",
          "value": 1.12
        },
        {
          "type": "CC(1/2)",
          "value": 0.561
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.93],
      "number_observations_unique": 2693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.848
        },
        {
          "type": "R(meas)",
          "value": 0.954
        },
        {
          "type": "CC(1/2)",
          "value": 0.656
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.02],
      "number_observations_unique": 2575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.66
        },
        {
          "type": "R(meas)",
          "value": 0.742
        },
        {
          "type": "CC(1/2)",
          "value": 0.763
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.12],
      "number_observations_unique": 2496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.52
        },
        {
          "type": "R(meas)",
          "value": 0.586
        },
        {
          "type": "CC(1/2)",
          "value": 0.822
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.23],
      "number_observations_unique": 2411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.409
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [3.49,3.35],
      "number_observations_unique": 2318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.319
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [3.64,3.49],
      "number_observations_unique": 2213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.24
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [3.82,3.64],
      "number_observations_unique": 2089,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [4.02,3.82],
      "number_observations_unique": 2013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.27,4.02],
      "number_observations_unique": 1898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.56,4.27],
      "number_observations_unique": 1784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.93,4.56],
      "number_observations_unique": 1684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.4,4.93],
      "number_observations_unique": 1526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.04,5.40],
      "number_observations_unique": 1405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.97,6.04],
      "number_observations_unique": 1211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [8.54,6.97],
      "number_observations_unique": 1021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [12.07,8.54],
      "number_observations_unique": 811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50,12.07],
      "number_observations_unique": 440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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