Data quality metrics extracted from 4k4y.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": "fa19445b7baf4e6808165c6f43cabdd2",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 60.373,
    "b": 60.402,
    "c": 194.026,
    "alpha": 89.92,
    "beta": 89.96,
    "gamma": 79.75
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.060,2.720],
    "number_observations_unique": 70840,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 5.000
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 1.920
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.820,2.720],
      "number_observations": 13538,
      "number_observations_unique": 7013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.820],
      "number_observations": 13620,
      "number_observations_unique": 7041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.930],
      "number_observations": 13828,
      "number_observations_unique": 7137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.309
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.060],
      "number_observations": 13729,
      "number_observations_unique": 7106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.220],
      "number_observations": 13542,
      "number_observations_unique": 7040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 1.910
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.430],
      "number_observations": 13780,
      "number_observations_unique": 7173,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 5.000
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 1.910
        }
      ]
    },
    {
      "resolution_limits": [4.060,3.690],
      "number_observations": 13647,
      "number_observations_unique": 7083,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 6.100
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.060],
      "number_observations": 13855,
      "number_observations_unique": 7156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 6.600
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 1.930
        }
      ]
    },
    {
      "resolution_limits": [5.860,4.650],
      "number_observations": 13607,
      "number_observations_unique": 7033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 7.700
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [45.060,5.860],
      "number_observations": 13754,
      "number_observations_unique": 7058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 11.600
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    }
  ]

}
  

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


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