Data quality metrics extracted from 9s7w.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "992507798378de84107c4494ba7b2881",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 90.81,
    "b": 73.71,
    "c": 103.57,
    "alpha": 90.00,
    "beta": 98.31,
    "gamma": 90.00
  },
  "wavelengths": [0.97626],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.53,1.65],
    "number_observations_unique": 162494,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "R(meas)",
        "value": 0.123
      },
      {
        "type": "I/SigI",
        "value": 9.18
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.69,1.65],
      "number_observations_unique": 11969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.132
        },
        {
          "type": "R(meas)",
          "value": 2.308
        },
        {
          "type": "CC(1/2)",
          "value": 0.391
        }
      ]
    },
    {
      "resolution_limits": [1.74,1.69],
      "number_observations_unique": 11635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.799
        },
        {
          "type": "R(meas)",
          "value": 1.955
        },
        {
          "type": "CC(1/2)",
          "value": 0.521
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.74],
      "number_observations_unique": 11367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.483
        },
        {
          "type": "R(meas)",
          "value": 1.613
        },
        {
          "type": "CC(1/2)",
          "value": 0.617
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.79],
      "number_observations_unique": 11055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.197
        },
        {
          "type": "R(meas)",
          "value": 1.293
        },
        {
          "type": "CC(1/2)",
          "value": 0.713
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.84],
      "number_observations_unique": 10625,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.898
        },
        {
          "type": "R(meas)",
          "value": 0.967
        },
        {
          "type": "CC(1/2)",
          "value": 0.86
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.91],
      "number_observations_unique": 10336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.725
        },
        {
          "type": "R(meas)",
          "value": 0.781
        },
        {
          "type": "CC(1/2)",
          "value": 0.905
        }
      ]
    },
    {
      "resolution_limits": [2.05,1.97],
      "number_observations_unique": 10027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.583
        },
        {
          "type": "R(meas)",
          "value": 0.629
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.05],
      "number_observations_unique": 9607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.43
        },
        {
          "type": "R(meas)",
          "value": 0.464
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [2.22,2.13],
      "number_observations_unique": 9225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "R(meas)",
          "value": 0.359
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [2.33,2.22],
      "number_observations_unique": 8813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.273
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.33],
      "number_observations_unique": 8422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.19
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "CC(1/2)",
          "value": 0.99
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.46],
      "number_observations_unique": 7927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "R(meas)",
          "value": 0.164
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.79,2.61],
      "number_observations_unique": 7462,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.01,2.79],
      "number_observations_unique": 6980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.3,3.01],
      "number_observations_unique": 6385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.08
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.69,3.30],
      "number_observations_unique": 5867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.26,3.69],
      "number_observations_unique": 5124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.22,4.26],
      "number_observations_unique": 4367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [7.38,5.22],
      "number_observations_unique": 3403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [43.53,7.38],
      "number_observations_unique": 1898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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