Data quality metrics extracted from 4ifc.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": "2973df4c666037f4cd5b51956f931b0a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 52.32,
    "b": 52.26,
    "c": 78.98,
    "alpha": 104.47,
    "beta": 104.63,
    "gamma": 93.01
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.13],
    "number_observations_unique": 42262,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 97.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.23,2.15],
      "number_observations_unique": 4162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.395
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.23],
      "number_observations_unique": 4261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 97.5
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.32],
      "number_observations_unique": 4180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "Completeness",
          "value": 97.6
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.42],
      "number_observations_unique": 4231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.55],
      "number_observations_unique": 4205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [2.92,2.71],
      "number_observations_unique": 4293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [3.21,2.92],
      "number_observations_unique": 4228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [3.68,3.21],
      "number_observations_unique": 4238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [4.63,3.68],
      "number_observations_unique": 4251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.63],
      "number_observations_unique": 4213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 2.1
        }
      ]
    }
  ]

}
  

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


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