Data quality metrics extracted from 4qjl.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": "6ba3569a4efb0cced963dd14ae054564",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.02,
    "b": 59.75,
    "c": 74.48,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.00,1.65],
    "number_observations_unique": 25868,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 85.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [40.00,5.22],
      "number_observations_unique": 1074,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 20.3
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 7.2
        }
      ]
    },
    {
      "resolution_limits": [5.22,3.69],
      "number_observations_unique": 1815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 20.5
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 7.3
        }
      ]
    },
    {
      "resolution_limits": [3.69,3.01],
      "number_observations_unique": 2323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.12
        },
        {
          "type": "I/SigI",
          "value": 16.6
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 7.3
        }
      ]
    },
    {
      "resolution_limits": [3.01,2.61],
      "number_observations_unique": 2697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 12.4
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 7.7
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.33],
      "number_observations_unique": 3051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 7.7
        }
      ]
    },
    {
      "resolution_limits": [2.33,2.13],
      "number_observations_unique": 3343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 7.4
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 6.1
        }
      ]
    },
    {
      "resolution_limits": [2.13,1.97],
      "number_observations_unique": 3377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.389
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 93.5
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.84],
      "number_observations_unique": 2560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 66.9
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.74],
      "number_observations_unique": 2749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 67.1
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [1.74,1.65],
      "number_observations_unique": 2879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 66.7
        },
        {
          "type": "Redundancy",
          "value": 2.7
        }
      ]
    }
  ]

}
  

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


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