Data quality metrics extracted from 4kq1.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": "01fee44666b8f248102822af0ee5d765",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 193.089,
    "b": 204.372,
    "c": 206.446,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.660],
    "number_observations_unique": 111217,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 11.100
      },
      {
        "type": "Completeness",
        "value": 95.000
      },
      {
        "type": "Redundancy",
        "value": 5.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.710,2.660],
      "number_observations_unique": 5125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.660
        },
        {
          "type": "Completeness",
          "value": 88.400
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.710],
      "number_observations_unique": 5415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.590
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.760],
      "number_observations_unique": 5501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.518
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.810],
      "number_observations_unique": 5616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.466
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.870],
      "number_observations_unique": 5623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.930],
      "number_observations_unique": 5635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [3.070,3.000],
      "number_observations_unique": 5641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.070],
      "number_observations_unique": 5609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.150],
      "number_observations_unique": 5655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.250],
      "number_observations_unique": 5617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.350],
      "number_observations_unique": 5594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.470],
      "number_observations_unique": 5600,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.610],
      "number_observations_unique": 5610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.770],
      "number_observations_unique": 5610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [4.220,3.970],
      "number_observations_unique": 5572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [4.550,4.220],
      "number_observations_unique": 5572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.550],
      "number_observations_unique": 5574,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [5.730,5.000],
      "number_observations_unique": 5545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [7.210,5.730],
      "number_observations_unique": 5567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.210],
      "number_observations_unique": 5536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 90.200
        },
        {
          "type": "Redundancy",
          "value": 5.600
        }
      ]
    }
  ]

}
  

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


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