Data quality metrics extracted from 4qjk.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": "1c618655a3100bc970ed2b7c5bac4f7e",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 99.860,
    "b": 121.505,
    "c": 48.780,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.23,1.54],
    "number_observations_unique": 44112,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 99.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [41.22,4.87],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 23.9
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 9.2
        }
      ]
    },
    {
      "resolution_limits": [4.87,3.44],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 23.7
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 8.6
        }
      ]
    },
    {
      "resolution_limits": [3.44,2.81],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 19.4
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 9.1
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.43],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 14.1
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 9.3
        }
      ]
    },
    {
      "resolution_limits": [2.43,2.18],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 9.4
        }
      ]
    },
    {
      "resolution_limits": [2.18,1.99],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "I/SigI",
          "value": 8.5
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 9.5
        }
      ]
    },
    {
      "resolution_limits": [1.99,1.84],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.444
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 9.5
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.72],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.836
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 9.5
        }
      ]
    },
    {
      "resolution_limits": [1.72,1.62],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.467
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 9.5
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.54],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.134
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 97.6
        },
        {
          "type": "Redundancy",
          "value": 7.2
        }
      ]
    }
  ]

}
  

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


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