Data quality metrics extracted from 4k4s.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": "755ed93b353b9e6873baa199eb187227",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 58.768,
    "b": 58.859,
    "c": 97.586,
    "alpha": 77.88,
    "beta": 77.80,
    "gamma": 79.97
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.930,2.400],
    "number_observations_unique": 47355,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 6.200
      },
      {
        "type": "Completeness",
        "value": 97.700
      },
      {
        "type": "Redundancy",
        "value": 1.910
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.490,2.400],
      "number_observations": 9087,
      "number_observations_unique": 4721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.521
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.490],
      "number_observations": 9205,
      "number_observations_unique": 4779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.590],
      "number_observations": 9130,
      "number_observations_unique": 4747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.351
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.700],
      "number_observations": 8987,
      "number_observations_unique": 4674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "I/SigI",
          "value": 2.800
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.850],
      "number_observations": 9204,
      "number_observations_unique": 4781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.020],
      "number_observations": 9197,
      "number_observations_unique": 4777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 4.800
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.260],
      "number_observations": 9077,
      "number_observations_unique": 4731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 6.500
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 1.910
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.580],
      "number_observations": 9141,
      "number_observations_unique": 4765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 9.200
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.100],
      "number_observations": 9136,
      "number_observations_unique": 4687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 14.100
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [39.930,5.170],
      "number_observations": 9154,
      "number_observations_unique": 4693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 15.300
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    }
  ]

}
  

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


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