Data quality metrics extracted from 9erq.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": "1e196da8a835bcffa4afc9c9a20b1ac4",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 107.24,
    "b": 107.29,
    "c": 98.43,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.2],
    "number_observations_unique": 349643,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.096
      },
      {
        "type": "R(meas)",
        "value": 0.105
      },
      {
        "type": "I/SigI",
        "value": 9.94
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 6.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.9990000000000001
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.3,1.20],
      "number_observations_unique": 72691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.8689999999999998
        },
        {
          "type": "R(meas)",
          "value": 3.142
        },
        {
          "type": "CC(1/2)",
          "value": 0.599
        }
      ]
    },
    {
      "resolution_limits": [1.5,1.30],
      "number_observations_unique": 95963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.652
        },
        {
          "type": "R(meas)",
          "value": 1.796
        },
        {
          "type": "CC(1/2)",
          "value": 0.825
        }
      ]
    },
    {
      "resolution_limits": [1.8,1.50],
      "number_observations_unique": 75683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.493
        },
        {
          "type": "R(meas)",
          "value": 0.534
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [2.3,1.80],
      "number_observations_unique": 54374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.10800000000000001
        },
        {
          "type": "R(meas)",
          "value": 0.11699999999999999
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.9,2.30],
      "number_observations_unique": 25285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.5,2.90],
      "number_observations_unique": 10865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044000000000000004
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.5,3.50],
      "number_observations_unique": 7697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037000000000000005
        },
        {
          "type": "R(meas)",
          "value": 0.04
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [5.7,4.50],
      "number_observations_unique": 3519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036000000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [8.0,5.70],
      "number_observations_unique": 2234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [12.0,8.00],
      "number_observations_unique": 927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027000000000000003
        },
        {
          "type": "R(meas)",
          "value": 0.028999999999999998
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [50.0,12.00],
      "number_observations_unique": 405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026000000000000002
        },
        {
          "type": "R(meas)",
          "value": 0.028999999999999998
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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