Data quality metrics extracted from 4k4u.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": "81c7c2df647e119990b60ad9bfca944a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 63.654,
    "b": 63.870,
    "c": 105.095,
    "alpha": 101.08,
    "beta": 106.22,
    "gamma": 103.03
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.690,2.850],
    "number_observations_unique": 34198,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 9.000
      },
      {
        "type": "Completeness",
        "value": 98.300
      },
      {
        "type": "Redundancy",
        "value": 2.010
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.950,2.850],
      "number_observations": 6893,
      "number_observations_unique": 3403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.020
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.950],
      "number_observations": 6900,
      "number_observations_unique": 3414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 2.010
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.070],
      "number_observations": 6955,
      "number_observations_unique": 3443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.010
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.210],
      "number_observations": 6831,
      "number_observations_unique": 3392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 3.800
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.380],
      "number_observations": 7004,
      "number_observations_unique": 3458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "I/SigI",
          "value": 4.000
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.020
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.590],
      "number_observations": 6908,
      "number_observations_unique": 3400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 5.300
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 2.020
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.870],
      "number_observations": 7017,
      "number_observations_unique": 3469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 9.400
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [4.870,4.260],
      "number_observations": 6900,
      "number_observations_unique": 3402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 13.000
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [6.140,4.870],
      "number_observations": 6960,
      "number_observations_unique": 3423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 16.600
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 2.010
        }
      ]
    },
    {
      "resolution_limits": [45.690,6.140],
      "number_observations": 6922,
      "number_observations_unique": 3394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 30.900
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 2.010
        }
      ]
    }
  ]

}
  

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


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