Data quality metrics extracted from 9cml.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": "350b35c43369415d70aae0fd25cb5477",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 41.041,
    "b": 91.173,
    "c": 47.944,
    "alpha": 90.00,
    "beta": 113.02,
    "gamma": 90.00
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.01],
    "number_observations_unique": 21190,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.187
      },
      {
        "type": "R(pim)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 10.91
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "Redundancy",
        "value": 3.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.961
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.13,2.01],
      "number_observations_unique": 3328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.929
        },
        {
          "type": "R(pim)",
          "value": 0.756
        },
        {
          "type": "I/SigI",
          "value": 1.41
        },
        {
          "type": "Completeness",
          "value": 95.4
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.818
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.13],
      "number_observations_unique": 3217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.568
        },
        {
          "type": "I/SigI",
          "value": 2.97
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.28],
      "number_observations_unique": 2964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "I/SigI",
          "value": 5.05
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 3.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [2.7,2.46],
      "number_observations_unique": 2773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "I/SigI",
          "value": 8.35
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [3.01,2.70],
      "number_observations_unique": 2532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "I/SigI",
          "value": 13.13
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.809
        }
      ]
    },
    {
      "resolution_limits": [3.48,3.01],
      "number_observations_unique": 2202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.341
        },
        {
          "type": "I/SigI",
          "value": 17.98
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.764
        }
      ]
    },
    {
      "resolution_limits": [4.25,3.48],
      "number_observations_unique": 1887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 24.40
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [5.99,4.25],
      "number_observations_unique": 1470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 25.75
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 3.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [50.0,5.99],
      "number_observations_unique": 817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 27.04
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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