Data quality metrics extracted from 9mpy.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": "13d8481f46b3ad8ac1af9c56fb1682e8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 84.911,
    "b": 96.421,
    "c": 110.513,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92010],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.94,1.58],
    "number_observations_unique": 124484,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.13
      },
      {
        "type": "R(meas)",
        "value": 0.14
      },
      {
        "type": "I/SigI",
        "value": 8.71
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 7.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.62,1.58],
      "number_observations_unique": 9116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.495
        },
        {
          "type": "R(meas)",
          "value": 1.616
        },
        {
          "type": "CC(1/2)",
          "value": 0.446
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.62],
      "number_observations_unique": 8900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.27
        },
        {
          "type": "R(meas)",
          "value": 1.36
        },
        {
          "type": "CC(1/2)",
          "value": 0.601
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.67],
      "number_observations_unique": 8642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.029
        },
        {
          "type": "R(meas)",
          "value": 1.102
        },
        {
          "type": "CC(1/2)",
          "value": 0.687
        }
      ]
    },
    {
      "resolution_limits": [1.77,1.71],
      "number_observations_unique": 8407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.858
        },
        {
          "type": "R(meas)",
          "value": 0.919
        },
        {
          "type": "CC(1/2)",
          "value": 0.765
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.77],
      "number_observations_unique": 8121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.688
        },
        {
          "type": "R(meas)",
          "value": 0.737
        },
        {
          "type": "CC(1/2)",
          "value": 0.832
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.82],
      "number_observations_unique": 7926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.533
        },
        {
          "type": "R(meas)",
          "value": 0.572
        },
        {
          "type": "CC(1/2)",
          "value": 0.9
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.89],
      "number_observations_unique": 7587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.411
        },
        {
          "type": "R(meas)",
          "value": 0.441
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.96],
      "number_observations_unique": 7367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "R(meas)",
          "value": 0.34
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.04],
      "number_observations_unique": 7027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.27
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [2.23,2.13],
      "number_observations_unique": 6756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [2.36,2.23],
      "number_observations_unique": 6441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.5,2.36],
      "number_observations_unique": 6081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.164
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.67,2.50],
      "number_observations_unique": 5741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.88,2.67],
      "number_observations_unique": 5335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.12
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.16,2.88],
      "number_observations_unique": 4958,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.53,3.16],
      "number_observations_unique": 4477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.08,3.53],
      "number_observations_unique": 3989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.0,4.08],
      "number_observations_unique": 3410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [7.07,5.00],
      "number_observations_unique": 2663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.07
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50,7.07],
      "number_observations_unique": 1540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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