Data quality metrics extracted from 8fw4.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": "a3e6b177b85107bbebdac4cab1323889",
  "space_group_name": "C 2 2 2",
  "unit_cell": {
    "a": 96.124,
    "b": 243.844,
    "c": 84.554,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.60747],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.78,4.30],
    "number_observations_unique": 6528,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.095
      },
      {
        "type": "R(meas)",
        "value": 0.105
      },
      {
        "type": "I/SigI",
        "value": 5.62
      },
      {
        "type": "Completeness",
        "value": 92.0
      },
      {
        "type": "Redundancy",
        "value": 5.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.41,4.30],
      "number_observations_unique": 492,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.589
        },
        {
          "type": "R(meas)",
          "value": 3.97
        },
        {
          "type": "CC(1/2)",
          "value": 0.32299999999999995
        }
      ]
    },
    {
      "resolution_limits": [4.53,4.41],
      "number_observations_unique": 478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.569
        },
        {
          "type": "R(meas)",
          "value": 2.847
        },
        {
          "type": "CC(1/2)",
          "value": 0.17
        }
      ]
    },
    {
      "resolution_limits": [4.66,4.53],
      "number_observations_unique": 452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.225
        },
        {
          "type": "R(meas)",
          "value": 2.469
        },
        {
          "type": "CC(1/2)",
          "value": 0.312
        }
      ]
    },
    {
      "resolution_limits": [4.81,4.66],
      "number_observations_unique": 451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.693
        },
        {
          "type": "R(meas)",
          "value": 2.955
        },
        {
          "type": "CC(1/2)",
          "value": 0.507
        }
      ]
    },
    {
      "resolution_limits": [4.97,4.81],
      "number_observations_unique": 438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.174
        },
        {
          "type": "R(meas)",
          "value": 2.396
        },
        {
          "type": "CC(1/2)",
          "value": 0.503
        }
      ]
    },
    {
      "resolution_limits": [5.14,4.97],
      "number_observations_unique": 413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.73
        },
        {
          "type": "R(meas)",
          "value": 1.9080000000000001
        },
        {
          "type": "CC(1/2)",
          "value": 0.5920000000000001
        }
      ]
    },
    {
      "resolution_limits": [5.33,5.14],
      "number_observations_unique": 416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.3090000000000002
        },
        {
          "type": "R(meas)",
          "value": 1.445
        },
        {
          "type": "CC(1/2)",
          "value": 0.645
        }
      ]
    },
    {
      "resolution_limits": [5.55,5.33],
      "number_observations_unique": 387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.083
        },
        {
          "type": "R(meas)",
          "value": 1.2009999999999998
        },
        {
          "type": "CC(1/2)",
          "value": 0.7659999999999999
        }
      ]
    },
    {
      "resolution_limits": [5.8,5.55],
      "number_observations_unique": 358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.711
        },
        {
          "type": "R(meas)",
          "value": 0.79
        },
        {
          "type": "CC(1/2)",
          "value": 0.858
        }
      ]
    },
    {
      "resolution_limits": [6.08,5.80],
      "number_observations_unique": 364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.603
        },
        {
          "type": "R(meas)",
          "value": 0.667
        },
        {
          "type": "CC(1/2)",
          "value": 0.9520000000000001
        }
      ]
    },
    {
      "resolution_limits": [6.41,6.08],
      "number_observations_unique": 326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.401
        },
        {
          "type": "R(meas)",
          "value": 0.446
        },
        {
          "type": "CC(1/2)",
          "value": 0.9790000000000001
        }
      ]
    },
    {
      "resolution_limits": [6.8,6.41],
      "number_observations_unique": 323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "R(meas)",
          "value": 0.34700000000000003
        },
        {
          "type": "CC(1/2)",
          "value": 0.98
        }
      ]
    },
    {
      "resolution_limits": [7.27,6.80],
      "number_observations_unique": 293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.297
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [7.85,7.27],
      "number_observations_unique": 277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.184
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [8.6,7.85],
      "number_observations_unique": 266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.11699999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [9.62,8.60],
      "number_observations_unique": 222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.10099999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.9940000000000001
        }
      ]
    },
    {
      "resolution_limits": [11.1,9.62],
      "number_observations_unique": 196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07200000000000001
        },
        {
          "type": "R(meas)",
          "value": 0.08
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [13.6,11.10],
      "number_observations_unique": 171,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [19.23,13.60],
      "number_observations_unique": 136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059000000000000004
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [41.78,19.23],
      "number_observations_unique": 69,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.054000000000000006
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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