Data quality metrics extracted from 8cqw.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": "7e88815f7dd2f824422a9af98ba28df6",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 298.81,
    "b": 292.84,
    "c": 450.18,
    "alpha": 90.00,
    "beta": 100.11,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [163.72,3.05],
    "number_observations_unique": 1429361,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.838
      },
      {
        "type": "R(meas)",
        "value": 0.868
      },
      {
        "type": "R(pim)",
        "value": 0.226
      },
      {
        "type": "I/SigI",
        "value": 3.69
      },
      {
        "type": "Completeness",
        "value": 99.1
      },
      {
        "type": "Redundancy",
        "value": 14.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.986
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.1,3.05],
      "number_observations_unique": 67955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.659
        },
        {
          "type": "R(meas)",
          "value": 2.7539999999999996
        },
        {
          "type": "CC(1/2)",
          "value": 0.044000000000000004
        }
      ]
    },
    {
      "resolution_limits": [3.15,3.10],
      "number_observations_unique": 63967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.641
        },
        {
          "type": "R(meas)",
          "value": 2.734
        },
        {
          "type": "CC(1/2)",
          "value": 0.044000000000000004
        }
      ]
    },
    {
      "resolution_limits": [3.2,3.15],
      "number_observations_unique": 59998,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.614
        },
        {
          "type": "R(meas)",
          "value": 2.7060000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 0.055999999999999994
        }
      ]
    },
    {
      "resolution_limits": [3.25,3.20],
      "number_observations_unique": 56402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.602
        },
        {
          "type": "R(meas)",
          "value": 2.693
        },
        {
          "type": "CC(1/2)",
          "value": 0.055999999999999994
        }
      ]
    },
    {
      "resolution_limits": [3.3,3.25],
      "number_observations_unique": 53018,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.541
        },
        {
          "type": "R(meas)",
          "value": 2.6310000000000002
        },
        {
          "type": "CC(1/2)",
          "value": 0.067
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.30],
      "number_observations_unique": 49908,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.492
        },
        {
          "type": "R(meas)",
          "value": 2.58
        },
        {
          "type": "CC(1/2)",
          "value": 0.079
        }
      ]
    },
    {
      "resolution_limits": [3.4,3.35],
      "number_observations_unique": 47180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.41
        },
        {
          "type": "R(meas)",
          "value": 2.496
        },
        {
          "type": "CC(1/2)",
          "value": 0.08199999999999999
        }
      ]
    },
    {
      "resolution_limits": [3.45,3.40],
      "number_observations_unique": 44246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.362
        },
        {
          "type": "R(meas)",
          "value": 2.447
        },
        {
          "type": "CC(1/2)",
          "value": 0.096
        }
      ]
    },
    {
      "resolution_limits": [3.5,3.45],
      "number_observations_unique": 41861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.263
        },
        {
          "type": "R(meas)",
          "value": 2.344
        },
        {
          "type": "CC(1/2)",
          "value": 0.125
        }
      ]
    },
    {
      "resolution_limits": [3.6,3.50],
      "number_observations_unique": 76878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.112
        },
        {
          "type": "R(meas)",
          "value": 2.189
        },
        {
          "type": "CC(1/2)",
          "value": 0.154
        }
      ]
    },
    {
      "resolution_limits": [3.7,3.60],
      "number_observations_unique": 68667,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.939
        },
        {
          "type": "R(meas)",
          "value": 2.011
        },
        {
          "type": "CC(1/2)",
          "value": 0.20800000000000002
        }
      ]
    },
    {
      "resolution_limits": [3.8,3.70],
      "number_observations_unique": 61430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.712
        },
        {
          "type": "R(meas)",
          "value": 1.777
        },
        {
          "type": "CC(1/2)",
          "value": 0.278
        }
      ]
    },
    {
      "resolution_limits": [3.9,3.80],
      "number_observations_unique": 52451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.536
        },
        {
          "type": "R(meas)",
          "value": 1.597
        },
        {
          "type": "CC(1/2)",
          "value": 0.341
        }
      ]
    },
    {
      "resolution_limits": [4.0,3.90],
      "number_observations_unique": 49989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.43
        },
        {
          "type": "R(meas)",
          "value": 1.4809999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.435
        }
      ]
    },
    {
      "resolution_limits": [4.5,4.00],
      "number_observations_unique": 189950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.121
        },
        {
          "type": "R(meas)",
          "value": 1.16
        },
        {
          "type": "CC(1/2)",
          "value": 0.669
        }
      ]
    },
    {
      "resolution_limits": [7.0,4.50],
      "number_observations_unique": 326709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.623
        },
        {
          "type": "R(meas)",
          "value": 0.6459999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.9179999999999999
        }
      ]
    },
    {
      "resolution_limits": [10.0,7.00],
      "number_observations_unique": 78471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.29100000000000004
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [50.0,10.00],
      "number_observations_unique": 39999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [163.72,50.00],
      "number_observations_unique": 282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052000000000000005
        },
        {
          "type": "R(meas)",
          "value": 0.054000000000000006
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    }
  ]

}
  

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


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